Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-85503.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= 85505. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 18-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=acetone) ---------------------------------------------------------------------- 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=19,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01015 SCF Done: E(RwB97XD) = -1794.99536009 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08866 -24.85660 -24.84741 -19.27851 -14.55660 Alpha occ. eigenvalues -- -14.49450 -14.46419 -14.46231 -14.45670 -10.40430 Alpha occ. eigenvalues -- -10.40048 -10.38836 -10.37857 -10.37805 -10.35951 Alpha occ. eigenvalues -- -10.35670 -10.35469 -10.35249 -10.35117 -10.34183 Alpha occ. eigenvalues -- -10.33699 -10.33086 -10.33014 -10.32922 -10.32438 Alpha occ. eigenvalues -- -10.32192 -10.32172 -10.31999 -10.31759 -10.31447 Alpha occ. eigenvalues -- -10.29167 -8.10818 -6.05723 -6.05358 -6.05056 Alpha occ. eigenvalues -- -1.34239 -1.33851 -1.20269 -1.14513 -1.08324 Alpha occ. eigenvalues -- -1.02172 -1.01919 -0.98469 -0.98373 -0.95874 Alpha occ. eigenvalues -- -0.92943 -0.91070 -0.90163 -0.87445 -0.86811 Alpha occ. eigenvalues -- -0.86671 -0.84672 -0.83000 -0.77266 -0.75528 Alpha occ. eigenvalues -- -0.73742 -0.73623 -0.73449 -0.72366 -0.70393 Alpha occ. eigenvalues -- -0.69707 -0.68381 -0.66134 -0.65491 -0.64146 Alpha occ. eigenvalues -- -0.63576 -0.63159 -0.61377 -0.61052 -0.59137 Alpha occ. eigenvalues -- -0.58692 -0.57791 -0.56994 -0.56623 -0.56117 Alpha occ. eigenvalues -- -0.55639 -0.54825 -0.54000 -0.53743 -0.53124 Alpha occ. eigenvalues -- -0.52653 -0.52411 -0.52210 -0.51935 -0.51266 Alpha occ. eigenvalues -- -0.50278 -0.49435 -0.49024 -0.47977 -0.47647 Alpha occ. eigenvalues -- -0.46532 -0.46303 -0.45791 -0.45382 -0.45050 Alpha occ. eigenvalues -- -0.44887 -0.44588 -0.44334 -0.44067 -0.43241 Alpha occ. eigenvalues -- -0.42279 -0.41334 -0.38871 -0.38074 -0.37807 Alpha occ. eigenvalues -- -0.37611 -0.36382 -0.35844 -0.35409 -0.34939 Alpha occ. eigenvalues -- -0.34170 -0.32666 -0.30316 Alpha virt. eigenvalues -- -0.00104 0.03766 0.05136 0.05342 0.06238 Alpha virt. eigenvalues -- 0.06835 0.08404 0.10527 0.11045 0.11706 Alpha virt. eigenvalues -- 0.15634 0.16231 0.17405 0.18114 0.18193 Alpha virt. eigenvalues -- 0.19818 0.20215 0.20680 0.21167 0.22250 Alpha virt. eigenvalues -- 0.22306 0.22842 0.22990 0.23364 0.24283 Alpha virt. eigenvalues -- 0.24744 0.24931 0.25091 0.25875 0.26086 Alpha virt. eigenvalues -- 0.26549 0.27298 0.27853 0.28299 0.28794 Alpha virt. eigenvalues -- 0.29290 0.29700 0.29950 0.31139 0.32187 Alpha virt. eigenvalues -- 0.32852 0.33008 0.33564 0.34582 0.34939 Alpha virt. eigenvalues -- 0.36514 0.37528 0.37957 0.37998 0.39812 Alpha virt. eigenvalues -- 0.40468 0.41048 0.42152 0.43033 0.44475 Alpha virt. eigenvalues -- 0.45391 0.45779 0.46600 0.47830 0.48061 Alpha virt. eigenvalues -- 0.51118 0.51552 0.51897 0.53080 0.56118 Alpha virt. eigenvalues -- 0.56364 0.57641 0.57807 0.58589 0.59562 Alpha virt. eigenvalues -- 0.59660 0.59896 0.60342 0.60863 0.61893 Alpha virt. eigenvalues -- 0.62035 0.62582 0.62744 0.62922 0.64019 Alpha virt. eigenvalues -- 0.64340 0.65075 0.65397 0.66117 0.66200 Alpha virt. eigenvalues -- 0.66409 0.66702 0.67169 0.67467 0.67924 Alpha virt. eigenvalues -- 0.68809 0.68987 0.69765 0.69933 0.70909 Alpha virt. eigenvalues -- 0.71356 0.72709 0.73054 0.73136 0.73413 Alpha virt. eigenvalues -- 0.73918 0.74281 0.74424 0.74715 0.75832 Alpha virt. eigenvalues -- 0.76557 0.77852 0.78733 0.79653 0.80369 Alpha virt. eigenvalues -- 0.80566 0.81623 0.82487 0.82826 0.83908 Alpha virt. eigenvalues -- 0.84605 0.85289 0.86167 0.86525 0.86936 Alpha virt. eigenvalues -- 0.87142 0.87662 0.88007 0.88716 0.89166 Alpha virt. eigenvalues -- 0.89530 0.90431 0.90695 0.91169 0.91699 Alpha virt. eigenvalues -- 0.91934 0.92328 0.92388 0.93679 0.94239 Alpha virt. eigenvalues -- 0.94849 0.94915 0.95947 0.96241 0.96296 Alpha virt. eigenvalues -- 0.97063 0.97472 0.98085 0.98635 0.99368 Alpha virt. eigenvalues -- 1.00335 1.01310 1.01736 1.02994 1.03691 Alpha virt. eigenvalues -- 1.03790 1.04625 1.06111 1.06358 1.06947 Alpha virt. eigenvalues -- 1.07494 1.07939 1.08445 1.09937 1.10567 Alpha virt. eigenvalues -- 1.12004 1.12619 1.13106 1.15275 1.16708 Alpha virt. eigenvalues -- 1.17902 1.19457 1.20308 1.21338 1.21847 Alpha virt. eigenvalues -- 1.23194 1.23621 1.24738 1.24891 1.25894 Alpha virt. eigenvalues -- 1.26954 1.27640 1.29208 1.29856 1.30243 Alpha virt. eigenvalues -- 1.31096 1.31204 1.32142 1.33746 1.35107 Alpha virt. eigenvalues -- 1.35906 1.36899 1.37388 1.39065 1.39445 Alpha virt. eigenvalues -- 1.40187 1.40928 1.42730 1.43479 1.44175 Alpha virt. eigenvalues -- 1.44838 1.45200 1.45468 1.46069 1.46341 Alpha virt. eigenvalues -- 1.46608 1.47203 1.47722 1.48247 1.49532 Alpha virt. eigenvalues -- 1.51068 1.51332 1.51710 1.52716 1.53514 Alpha virt. eigenvalues -- 1.54200 1.55773 1.56543 1.57284 1.58401 Alpha virt. eigenvalues -- 1.59944 1.60044 1.60106 1.61490 1.62337 Alpha virt. eigenvalues -- 1.65210 1.67262 1.68731 1.70834 1.71321 Alpha virt. eigenvalues -- 1.72718 1.73993 1.75780 1.76868 1.78576 Alpha virt. eigenvalues -- 1.80353 1.81429 1.83164 1.83496 1.83689 Alpha virt. eigenvalues -- 1.84687 1.85285 1.85507 1.86752 1.87870 Alpha virt. eigenvalues -- 1.88494 1.88836 1.89286 1.89820 1.90202 Alpha virt. eigenvalues -- 1.90425 1.91476 1.93148 1.93888 1.94526 Alpha virt. eigenvalues -- 1.95511 1.96794 1.97236 1.98399 1.99758 Alpha virt. eigenvalues -- 2.00071 2.00723 2.01034 2.01446 2.01713 Alpha virt. eigenvalues -- 2.01970 2.02475 2.03566 2.04223 2.04932 Alpha virt. eigenvalues -- 2.05087 2.05983 2.06533 2.07010 2.08350 Alpha virt. eigenvalues -- 2.09181 2.09394 2.10389 2.12239 2.13595 Alpha virt. eigenvalues -- 2.13871 2.14541 2.14832 2.15083 2.16610 Alpha virt. eigenvalues -- 2.17342 2.17985 2.18852 2.19289 2.20256 Alpha virt. eigenvalues -- 2.20772 2.21367 2.23226 2.23771 2.24610 Alpha virt. eigenvalues -- 2.26379 2.27107 2.29287 2.30241 2.31074 Alpha virt. eigenvalues -- 2.32078 2.32923 2.33197 2.33921 2.34445 Alpha virt. eigenvalues -- 2.35592 2.35885 2.36371 2.36983 2.37754 Alpha virt. eigenvalues -- 2.38507 2.39326 2.39700 2.41196 2.41627 Alpha virt. eigenvalues -- 2.43553 2.43875 2.44111 2.45608 2.46251 Alpha virt. eigenvalues -- 2.47438 2.48393 2.48552 2.49433 2.49864 Alpha virt. eigenvalues -- 2.50766 2.52597 2.53727 2.54207 2.55025 Alpha virt. eigenvalues -- 2.56314 2.57287 2.57513 2.58311 2.58816 Alpha virt. eigenvalues -- 2.59178 2.60949 2.61923 2.62405 2.64102 Alpha virt. eigenvalues -- 2.64882 2.65654 2.66356 2.66543 2.67089 Alpha virt. eigenvalues -- 2.67402 2.67972 2.68520 2.69669 2.70115 Alpha virt. eigenvalues -- 2.70424 2.72590 2.73215 2.74501 2.74548 Alpha virt. eigenvalues -- 2.75606 2.77181 2.77694 2.78148 2.78486 Alpha virt. eigenvalues -- 2.80445 2.81668 2.83169 2.84174 2.84744 Alpha virt. eigenvalues -- 2.85563 2.86685 2.88037 2.88688 2.90602 Alpha virt. eigenvalues -- 2.91747 2.91878 2.92927 2.94862 2.97408 Alpha virt. eigenvalues -- 2.98339 3.00020 3.00183 3.02069 3.03460 Alpha virt. eigenvalues -- 3.05844 3.06524 3.10415 3.13449 3.13924 Alpha virt. eigenvalues -- 3.14470 3.15672 3.17776 3.19157 3.21487 Alpha virt. eigenvalues -- 3.22507 3.26572 3.27918 3.28108 3.28628 Alpha virt. eigenvalues -- 3.32850 3.34260 3.34901 3.39586 3.40766 Alpha virt. eigenvalues -- 3.44703 3.45038 3.47657 3.48952 3.54811 Alpha virt. eigenvalues -- 3.55722 3.56390 3.56926 3.58891 3.60903 Alpha virt. eigenvalues -- 3.62867 3.64907 3.66044 3.87422 3.89183 Alpha virt. eigenvalues -- 3.92915 4.04928 4.11851 4.14396 4.17273 Alpha virt. eigenvalues -- 4.17519 4.19008 4.22839 4.24124 4.24207 Alpha virt. eigenvalues -- 4.26329 4.27597 4.32084 4.36660 4.40734 Alpha virt. eigenvalues -- 4.45366 4.45718 4.50504 4.51399 4.52732 Alpha virt. eigenvalues -- 4.53084 4.57459 4.61391 4.69154 4.72671 Alpha virt. eigenvalues -- 4.72954 4.85267 4.95198 4.99835 5.40993 Alpha virt. eigenvalues -- 5.80850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342660 -0.000072 -0.000000 0.000012 0.000027 -0.084820 2 F -0.000072 9.110894 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.087938 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.222733 -0.004835 0.003418 5 N 0.000027 -0.001052 -0.000000 -0.004835 6.733349 0.000017 6 N -0.084820 -0.000000 -0.000000 0.003418 0.000017 6.860331 7 N -0.000002 -0.000005 -0.000000 -0.014252 0.268813 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077212 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002323 0.000861 0.000000 0.225297 -0.040853 -0.003005 11 C -0.058966 -0.005590 -0.000000 -0.062919 0.003544 -0.062591 12 C 0.002658 -0.001781 -0.000000 -0.043482 0.235028 -0.003853 13 C -0.000189 -0.058072 0.000025 -0.056373 -0.010935 0.000057 14 C 0.002878 0.000083 -0.000000 -0.002803 -0.000082 -0.005360 15 C 0.308429 -0.000025 0.000000 -0.003204 0.000347 0.459710 16 C -0.000059 0.270366 0.003216 0.002972 -0.000234 -0.000002 17 C 0.000004 0.002830 0.003106 -0.006221 0.000628 0.000003 18 C -0.081214 -0.000000 -0.000000 0.000320 -0.000004 0.440338 19 C -0.000001 -0.037323 -0.036309 -0.000048 -0.000023 0.000000 20 C -0.000000 -0.000030 -0.040003 0.000982 0.000006 0.000000 21 C -0.000002 0.000394 0.000000 -0.000176 0.393067 -0.000000 22 C 0.315437 0.000000 0.000000 -0.000012 -0.000001 -0.111104 23 C -0.000000 0.002524 0.286243 -0.000015 0.000020 0.000000 24 C 0.003267 0.000000 -0.000000 0.000023 -0.000000 -0.067540 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113059 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004393 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006942 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000113 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 -0.001438 0.012133 0.000000 0.003031 -0.000006 0.003660 33 H -0.001694 0.000168 0.000000 -0.000402 -0.035527 0.002241 34 H 0.001544 0.010773 0.000000 0.003338 -0.032263 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007337 -0.000002 0.007028 36 H -0.000153 0.000005 0.000000 -0.000396 -0.000001 0.000232 37 H 0.000913 -0.000000 0.000000 0.000202 0.000001 -0.000300 38 H 0.000010 0.000001 0.000000 0.292947 -0.007289 0.000011 39 H 0.000000 -0.000017 -0.000019 0.019832 0.000043 -0.000000 40 H 0.000000 -0.000610 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000979 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001340 -0.000000 0.000000 -0.040057 -0.000000 43 H -0.027201 0.000000 -0.000000 -0.000000 0.000000 0.003663 44 H 0.000000 -0.000000 0.000000 0.000003 0.004585 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000110 -0.000000 -0.000000 0.000521 -0.000000 0.016385 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 -0.002323 -0.058966 0.002658 2 F -0.000005 0.000012 0.000000 0.000861 -0.005590 -0.001781 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014252 -0.000011 -0.000000 0.225297 -0.062919 -0.043482 5 N 0.268813 -0.077212 0.000000 -0.040853 0.003544 0.235028 6 N 0.000002 0.000000 -0.000000 -0.003005 -0.062591 -0.003853 7 N 6.815581 -0.065589 -0.000000 -0.000751 0.000049 -0.054610 8 N -0.065589 6.739395 0.000000 -0.000126 0.000000 0.005231 9 N -0.000000 0.000000 6.693925 -0.000000 0.000000 0.000000 10 C -0.000751 -0.000126 -0.000000 4.914289 0.355499 0.340472 11 C 0.000049 0.000000 0.000000 0.355499 5.115422 -0.051583 12 C -0.054610 0.005231 0.000000 0.340472 -0.051583 5.028213 13 C -0.001039 -0.000660 -0.000000 0.284986 -0.066523 -0.068070 14 C -0.000001 -0.000000 -0.000000 -0.044104 0.353620 0.004915 15 C -0.000017 0.000000 0.000000 -0.040238 0.321027 -0.007609 16 C 0.000032 -0.000183 0.000000 -0.050207 0.000074 -0.004937 17 C 0.000774 -0.000132 -0.000000 -0.041212 -0.003335 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000128 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 -0.000086 -0.000000 -0.000000 0.000000 0.000000 43 H 0.460373 -0.000000 0.001704 -0.000009 -0.000001 0.000000 44 H -0.000000 0.491228 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001704 -0.000000 0.529068 -0.000117 -0.003651 0.000013 46 H -0.000009 -0.000000 -0.000117 0.518273 0.000012 -0.003728 47 H -0.000001 0.000000 -0.003651 0.000012 0.509272 -0.000119 48 H 0.000000 0.000000 0.000013 -0.003728 -0.000119 0.511276 Mulliken charges: 1 1 S 0.279645 2 F -0.307817 3 F -0.301653 4 O -0.587897 5 N -0.276040 6 N -0.456849 7 N -0.326276 8 N -0.510241 9 N -0.516512 10 C 0.244385 11 C -0.131324 12 C -0.106781 13 C -0.006504 14 C -0.358944 15 C 0.046561 16 C 0.337525 17 C -0.149921 18 C 0.246125 19 C -0.246216 20 C -0.194445 21 C 0.261663 22 C -0.382510 23 C 0.368323 24 C 0.068053 25 C 0.201743 26 C -0.160043 27 C -0.149749 28 C -0.122240 29 C -0.117853 30 C 0.044869 31 C 0.267019 32 H 0.149975 33 H 0.188481 34 H 0.176493 35 H 0.153342 36 H 0.134583 37 H 0.138557 38 H 0.347889 39 H 0.160107 40 H 0.181641 41 H 0.166734 42 H 0.201757 43 H 0.201196 44 H 0.176263 45 H 0.156756 46 H 0.163639 47 H 0.173918 48 H 0.172574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279645 2 F -0.307817 3 F -0.301653 4 O -0.240008 5 N -0.276040 6 N -0.456849 7 N -0.326276 8 N -0.510241 9 N -0.516512 10 C 0.244385 11 C 0.018651 12 C 0.258193 13 C -0.006504 14 C 0.067538 15 C 0.046561 16 C 0.337525 17 C 0.010186 18 C 0.246125 19 C -0.064574 20 C -0.027710 21 C 0.463419 22 C -0.181314 23 C 0.368323 24 C 0.068053 25 C 0.378006 26 C -0.003287 27 C 0.013889 28 C 0.051678 29 C 0.054721 30 C 0.044869 31 C 0.267019 Electronic spatial extent (au): = 17233.6857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8657 Y= -3.4133 Z= 5.3072 Tot= 7.9682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.9362 YY= -189.7341 ZZ= -165.7993 XY= -5.4325 XZ= 26.2301 YZ= -6.2575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1130 YY= 12.0891 ZZ= 36.0239 XY= -5.4325 XZ= 26.2301 YZ= -6.2575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.5399 YYY= 10.9821 ZZZ= -38.8538 XYY= 10.6637 XXY= -156.7929 XXZ= 224.1815 XZZ= -30.4974 YZZ= 13.7087 YYZ= -34.6561 XYZ= 21.2590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25265.0969 YYYY= -2850.0421 ZZZZ= -1919.3642 XXXY= -732.3839 XXXZ= 1649.0782 YYYX= 371.1376 YYYZ= 89.1327 ZZZX= 50.6310 ZZZY= 174.8204 XXYY= -3855.0222 XXZZ= -3361.1153 YYZZ= -787.9290 XXYZ= 100.9051 YYXZ= 62.2065 ZZXY= -35.3381 N-N= 3.106675859423D+03 E-N=-1.041398214998D+04 KE= 1.781682047880D+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 0.001085899 0.000492050 -0.001331752 2 9 -0.000377111 0.000004593 -0.001715942 3 9 -0.002388360 -0.000226224 -0.000626823 4 8 0.001296342 0.001274149 -0.001785109 5 7 -0.002113586 0.000930609 0.000799523 6 7 0.000905469 0.000303102 -0.001808838 7 7 -0.000905859 0.001292440 0.000337583 8 7 -0.000402577 0.001253918 -0.001160967 9 7 0.001266095 0.000453015 -0.000611993 10 6 -0.001292906 -0.000779574 0.002083605 11 6 -0.000488806 0.000007127 0.000512751 12 6 0.000310346 -0.001234407 0.000811109 13 6 0.000272899 0.000150894 -0.000538719 14 6 -0.000225610 -0.000035695 0.000460997 15 6 -0.001789690 -0.000794350 0.002367970 16 6 0.000373994 -0.000358665 0.002044915 17 6 0.000606647 0.000005131 0.000226739 18 6 0.000224411 -0.000081420 0.000720801 19 6 -0.000770708 -0.000035396 -0.000035375 20 6 -0.001010221 0.000110135 -0.000846715 21 6 0.001900058 -0.004284381 0.002680957 22 6 -0.000005958 -0.000154428 0.000071852 23 6 0.003513782 0.000246855 0.001073874 24 6 -0.000563829 0.000010652 0.000204205 25 6 0.001187684 0.001391663 -0.002888083 26 6 0.000494542 -0.000585537 0.001177645 27 6 0.000400674 0.000069532 -0.000213227 28 6 0.001295913 -0.000126497 0.000730542 29 6 -0.000206347 0.000784898 -0.002102140 30 6 -0.000409161 -0.000144763 0.000213689 31 6 -0.002119290 -0.000675166 0.000847102 32 1 0.000412058 -0.000004949 -0.000499277 33 1 -0.000344368 0.000329347 0.000432330 34 1 0.000258897 0.000418763 -0.000257715 35 1 -0.000103696 -0.000461639 -0.000400823 36 1 0.000133155 -0.000068572 -0.000050794 37 1 -0.000143271 0.000114418 0.000005317 38 1 -0.000638016 -0.000180040 -0.000411421 39 1 -0.000594580 0.000156794 -0.000363122 40 1 0.000093450 -0.000030781 0.000252866 41 1 0.000301336 0.000040894 -0.000242868 42 1 0.000332747 -0.000041771 0.000087364 43 1 -0.000046665 -0.000160411 0.000310633 44 1 0.000086502 0.000103257 -0.000305867 45 1 0.000232507 0.000319548 -0.000292569 46 1 0.000795938 0.000469711 -0.000398356 47 1 -0.000392087 -0.000224380 0.000455487 48 1 -0.000448645 -0.000044451 -0.000021363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284381 RMS 0.000984498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003691534 RMS 0.000623886 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=-5.92644953D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07112670 RMS(Int)= 0.00140524 Iteration 2 RMS(Cart)= 0.00259617 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00096 0.00000 -0.00306 -0.00306 3.30090 R2 3.24638 -0.00087 0.00000 -0.00303 -0.00303 3.24335 R3 2.56060 -0.00174 0.00000 -0.00322 -0.00322 2.55738 R4 2.52750 0.00248 0.00000 0.00428 0.00428 2.53178 R5 2.65149 0.00245 0.00000 0.00543 0.00543 2.65692 R6 1.83721 -0.00003 0.00000 -0.00006 -0.00006 1.83715 R7 2.55584 0.00172 0.00000 0.00280 0.00280 2.55864 R8 2.73556 0.00059 0.00000 0.00153 0.00153 2.73709 R9 2.53819 -0.00222 0.00000 -0.00406 -0.00407 2.53412 R10 2.44617 0.00248 0.00000 0.00382 0.00382 2.44999 R11 2.60405 0.00152 0.00000 0.00326 0.00326 2.60731 R12 2.49908 -0.00083 0.00000 -0.00139 -0.00139 2.49769 R13 2.49408 0.00369 0.00000 0.00617 0.00617 2.50025 R14 2.55890 0.00146 0.00000 0.00299 0.00299 2.56189 R15 2.19080 0.00148 0.00000 0.00115 0.00115 2.19195 R16 2.94671 0.00069 0.00000 0.00255 0.00255 2.94926 R17 2.92662 0.00052 0.00000 0.00187 0.00187 2.92849 R18 2.90230 0.00013 0.00000 0.00045 0.00045 2.90276 R19 2.89486 0.00025 0.00000 0.00086 0.00086 2.89572 R20 2.84680 0.00078 0.00000 0.00246 0.00246 2.84926 R21 2.06837 -0.00059 0.00000 -0.00173 -0.00173 2.06664 R22 2.06351 -0.00023 0.00000 -0.00065 -0.00065 2.06286 R23 2.05867 -0.00046 0.00000 -0.00132 -0.00132 2.05736 R24 2.63214 0.00039 0.00000 0.00084 0.00084 2.63298 R25 2.63539 0.00061 0.00000 0.00133 0.00133 2.63672 R26 2.06037 0.00004 0.00000 0.00012 0.00012 2.06050 R27 2.06488 -0.00009 0.00000 -0.00027 -0.00027 2.06462 R28 2.06478 -0.00015 0.00000 -0.00043 -0.00043 2.06436 R29 2.61437 0.00010 0.00000 0.00019 0.00019 2.61456 R30 2.62676 0.00024 0.00000 0.00052 0.00052 2.62728 R31 2.04691 -0.00010 0.00000 -0.00028 -0.00028 2.04662 R32 2.58391 -0.00008 0.00000 -0.00029 -0.00030 2.58361 R33 2.78823 0.00039 0.00000 0.00111 0.00111 2.78934 R34 2.61980 0.00004 0.00000 0.00006 0.00006 2.61986 R35 2.04529 0.00013 0.00000 0.00036 0.00036 2.04566 R36 2.61784 0.00014 0.00000 0.00027 0.00027 2.61811 R37 2.04672 0.00013 0.00000 0.00037 0.00037 2.04710 R38 2.04190 -0.00004 0.00000 -0.00011 -0.00011 2.04180 R39 2.04029 0.00021 0.00000 0.00059 0.00059 2.04088 R40 2.64413 0.00103 0.00000 0.00226 0.00226 2.64639 R41 2.64447 0.00141 0.00000 0.00307 0.00307 2.64754 R42 2.04113 0.00029 0.00000 0.00080 0.00080 2.04193 R43 2.61823 -0.00024 0.00000 -0.00049 -0.00049 2.61774 R44 2.05019 -0.00039 0.00000 -0.00111 -0.00111 2.04908 R45 2.61914 -0.00043 0.00000 -0.00090 -0.00090 2.61824 R46 2.04829 -0.00044 0.00000 -0.00125 -0.00125 2.04704 R47 2.64374 0.00104 0.00000 0.00227 0.00227 2.64601 R48 2.04881 -0.00008 0.00000 -0.00023 -0.00023 2.04858 R49 2.64303 0.00067 0.00000 0.00145 0.00145 2.64448 R50 2.04895 -0.00001 0.00000 -0.00002 -0.00002 2.04893 R51 2.71402 -0.00090 0.00000 -0.00224 -0.00224 2.71178 A1 1.55845 0.00107 0.00000 0.00320 0.00320 1.56165 A2 1.87784 -0.00005 0.00000 -0.00034 -0.00034 1.87750 A3 2.09540 0.00005 0.00000 0.00074 0.00074 2.09614 A4 1.90896 0.00060 0.00000 0.00193 0.00192 1.91088 A5 2.27108 -0.00064 0.00000 -0.00200 -0.00200 2.26908 A6 1.95549 -0.00065 0.00000 -0.00123 -0.00122 1.95426 A7 1.78950 0.00151 0.00000 0.00508 0.00508 1.79458 A8 1.78867 0.00122 0.00000 0.00691 0.00690 1.79557 A9 1.87492 0.00059 0.00000 0.00564 0.00564 1.88056 A10 1.90145 -0.00001 0.00000 0.00086 0.00085 1.90229 A11 1.93076 -0.00049 0.00000 -0.00500 -0.00500 1.92576 A12 1.92493 -0.00025 0.00000 -0.00005 -0.00006 1.92487 A13 1.90748 -0.00016 0.00000 -0.00167 -0.00166 1.90582 A14 1.92378 0.00032 0.00000 0.00033 0.00033 1.92411 A15 1.94117 0.00020 0.00000 0.00370 0.00367 1.94483 A16 1.95599 0.00035 0.00000 0.00619 0.00616 1.96215 A17 1.85677 -0.00012 0.00000 -0.00271 -0.00270 1.85407 A18 1.92366 -0.00006 0.00000 0.00269 0.00265 1.92631 A19 1.90601 -0.00034 0.00000 -0.00805 -0.00805 1.89796 A20 1.87740 -0.00007 0.00000 -0.00270 -0.00269 1.87471 A21 1.93398 -0.00035 0.00000 -0.00141 -0.00141 1.93257 A22 1.89845 -0.00031 0.00000 -0.00400 -0.00400 1.89445 A23 1.88031 0.00010 0.00000 0.00013 0.00013 1.88043 A24 1.89405 0.00056 0.00000 0.00449 0.00449 1.89854 A25 1.94716 0.00023 0.00000 0.00259 0.00259 1.94974 A26 1.90931 -0.00025 0.00000 -0.00205 -0.00207 1.90724 A27 2.14859 -0.00047 0.00000 -0.00195 -0.00195 2.14664 A28 2.10376 0.00043 0.00000 0.00166 0.00166 2.10542 A29 2.03083 0.00004 0.00000 0.00029 0.00029 2.03113 A30 1.91742 0.00093 0.00000 0.00657 0.00656 1.92398 A31 1.92912 0.00003 0.00000 -0.00021 -0.00022 1.92890 A32 1.92044 -0.00024 0.00000 -0.00192 -0.00192 1.91852 A33 1.90273 -0.00041 0.00000 -0.00173 -0.00174 1.90099 A34 1.89941 -0.00026 0.00000 -0.00090 -0.00090 1.89851 A35 1.89425 -0.00006 0.00000 -0.00192 -0.00192 1.89233 A36 1.98608 -0.00055 0.00000 -0.00157 -0.00158 1.98450 A37 2.11604 -0.00018 0.00000 -0.00100 -0.00103 2.11501 A38 2.18106 0.00073 0.00000 0.00259 0.00257 2.18363 A39 2.08232 -0.00012 0.00000 -0.00048 -0.00048 2.08184 A40 2.04158 0.00013 0.00000 0.00051 0.00051 2.04209 A41 2.15927 -0.00001 0.00000 -0.00001 -0.00001 2.15926 A42 2.13214 0.00002 0.00000 0.00030 0.00029 2.13243 A43 2.05324 0.00069 0.00000 0.00422 0.00421 2.05745 A44 2.09778 -0.00071 0.00000 -0.00448 -0.00448 2.09330 A45 2.00225 0.00013 0.00000 0.00063 0.00062 2.00287 A46 2.06900 0.00131 0.00000 0.00523 0.00523 2.07422 A47 2.21183 -0.00144 0.00000 -0.00578 -0.00578 2.20605 A48 2.04817 -0.00029 0.00000 -0.00137 -0.00137 2.04680 A49 2.11288 -0.00010 0.00000 -0.00083 -0.00083 2.11205 A50 2.12214 0.00039 0.00000 0.00220 0.00220 2.12434 A51 2.06896 -0.00046 0.00000 -0.00198 -0.00198 2.06698 A52 2.12213 -0.00014 0.00000 -0.00132 -0.00132 2.12081 A53 2.09210 0.00060 0.00000 0.00330 0.00330 2.09540 A54 1.93071 -0.00136 0.00000 -0.00561 -0.00562 1.92509 A55 2.13981 0.00041 0.00000 0.00112 0.00112 2.14093 A56 2.21266 0.00095 0.00000 0.00449 0.00450 2.21716 A57 1.92247 -0.00001 0.00000 -0.00100 -0.00101 1.92146 A58 2.11293 -0.00027 0.00000 -0.00122 -0.00121 2.11172 A59 2.24770 0.00028 0.00000 0.00221 0.00221 2.24991 A60 2.06983 -0.00022 0.00000 -0.00085 -0.00086 2.06898 A61 2.08636 -0.00048 0.00000 -0.00191 -0.00191 2.08445 A62 2.12700 0.00070 0.00000 0.00276 0.00276 2.12976 A63 2.12525 -0.00128 0.00000 -0.00514 -0.00514 2.12011 A64 2.08022 0.00124 0.00000 0.00489 0.00489 2.08511 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00197 0.00000 -0.00818 -0.00818 1.99856 A67 2.12263 0.00081 0.00000 0.00301 0.00301 2.12564 A68 2.15379 0.00116 0.00000 0.00517 0.00517 2.15896 A69 2.10748 -0.00013 0.00000 -0.00043 -0.00043 2.10705 A70 2.09977 0.00033 0.00000 0.00187 0.00187 2.10164 A71 2.07583 -0.00020 0.00000 -0.00140 -0.00140 2.07443 A72 2.10492 0.00042 0.00000 0.00195 0.00195 2.10687 A73 2.07236 0.00070 0.00000 0.00468 0.00468 2.07704 A74 2.10590 -0.00112 0.00000 -0.00663 -0.00663 2.09927 A75 2.09066 -0.00051 0.00000 -0.00215 -0.00215 2.08851 A76 2.10245 -0.00040 0.00000 -0.00298 -0.00298 2.09946 A77 2.09006 0.00091 0.00000 0.00514 0.00514 2.09520 A78 2.09290 -0.00098 0.00000 -0.00435 -0.00435 2.08856 A79 2.10093 0.00003 0.00000 -0.00070 -0.00070 2.10022 A80 2.08936 0.00095 0.00000 0.00505 0.00505 2.09441 A81 2.09263 0.00116 0.00000 0.00475 0.00475 2.09738 A82 2.09353 -0.00035 0.00000 -0.00144 -0.00144 2.09209 A83 2.09702 -0.00082 0.00000 -0.00331 -0.00331 2.09371 A84 3.14024 0.00005 0.00000 0.00305 0.00305 3.14329 A85 3.14086 -0.00000 0.00000 -0.00028 -0.00028 3.14058 D1 0.00697 -0.00003 0.00000 -0.00062 -0.00062 0.00636 D2 -3.13308 -0.00018 0.00000 -0.01218 -0.01216 3.13795 D3 -0.00645 0.00007 0.00000 0.00355 0.00356 -0.00289 D4 3.12260 0.00006 0.00000 0.00262 0.00262 3.12522 D5 -2.81356 -0.00050 0.00000 -0.02831 -0.02832 -2.84188 D6 -0.72837 -0.00047 0.00000 -0.02468 -0.02468 -0.75305 D7 1.38894 -0.00039 0.00000 -0.02687 -0.02686 1.36208 D8 3.03445 -0.00008 0.00000 -0.00135 -0.00137 3.03308 D9 0.01316 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-0.00478 -3.13245 D28 -0.00823 0.00001 0.00000 -0.00025 -0.00025 -0.00848 D29 3.13958 0.00000 0.00000 0.00044 0.00044 3.14001 D30 -0.88913 -0.00020 0.00000 -0.05212 -0.05212 -0.94125 D31 1.27301 0.00013 0.00000 -0.04124 -0.04123 1.23177 D32 -2.96286 0.00017 0.00000 -0.04281 -0.04281 -3.00567 D33 -2.95924 -0.00039 0.00000 -0.05646 -0.05647 -3.01571 D34 -0.79711 -0.00006 0.00000 -0.04558 -0.04557 -0.84268 D35 1.25021 -0.00002 0.00000 -0.04715 -0.04715 1.20306 D36 1.20642 -0.00053 0.00000 -0.05576 -0.05577 1.15065 D37 -2.91463 -0.00020 0.00000 -0.04489 -0.04488 -2.95951 D38 -0.86731 -0.00016 0.00000 -0.04645 -0.04645 -0.91377 D39 1.24007 -0.00050 0.00000 -0.03448 -0.03448 1.20559 D40 -0.84327 -0.00026 0.00000 -0.03154 -0.03153 -0.87481 D41 -2.94806 -0.00046 0.00000 -0.03355 -0.03355 -2.98161 D42 -2.98929 0.00006 0.00000 -0.02715 -0.02716 -3.01645 D43 1.21055 0.00030 0.00000 -0.02421 -0.02421 1.18634 D44 -0.89424 0.00010 0.00000 -0.02622 -0.02622 -0.92047 D45 -0.88149 -0.00009 0.00000 -0.02905 -0.02905 -0.91054 D46 -2.96484 0.00015 0.00000 -0.02611 -0.02610 -2.99094 D47 1.21356 -0.00005 0.00000 -0.02812 -0.02812 1.18544 D48 -3.04800 -0.00012 0.00000 -0.07577 -0.07576 -3.12376 D49 0.09296 -0.00012 0.00000 -0.07536 -0.07536 0.01760 D50 1.17427 -0.00045 0.00000 -0.07866 -0.07866 1.09561 D51 -1.96796 -0.00045 0.00000 -0.07825 -0.07826 -2.04621 D52 -0.94395 -0.00024 0.00000 -0.07773 -0.07773 -1.02168 D53 2.19701 -0.00024 0.00000 -0.07732 -0.07732 2.11968 D54 1.11582 0.00028 0.00000 0.00984 0.00985 1.12567 D55 -0.98463 0.00017 0.00000 0.00789 0.00790 -0.97674 D56 -3.07650 0.00038 0.00000 0.01164 0.01165 -3.06485 D57 -1.06457 -0.00028 0.00000 -0.00279 -0.00279 -1.06735 D58 3.11816 -0.00039 0.00000 -0.00474 -0.00474 3.11343 D59 1.02630 -0.00017 0.00000 -0.00098 -0.00099 1.02531 D60 -3.12340 0.00005 0.00000 0.00376 0.00376 -3.11964 D61 1.05933 -0.00006 0.00000 0.00181 0.00181 1.06114 D62 -1.03253 0.00015 0.00000 0.00556 0.00556 -1.02697 D63 1.92321 -0.00003 0.00000 0.00764 0.00763 1.93085 D64 -1.21666 -0.00020 0.00000 -0.00527 -0.00528 -1.22194 D65 -2.18808 0.00044 0.00000 0.01894 0.01895 -2.16914 D66 0.95523 0.00028 0.00000 0.00603 0.00603 0.96126 D67 -0.11171 -0.00004 0.00000 0.00914 0.00914 -0.10257 D68 3.03160 -0.00021 0.00000 -0.00377 -0.00377 3.02783 D69 0.00127 -0.00014 0.00000 -0.00603 -0.00603 -0.00476 D70 3.13598 -0.00002 0.00000 -0.00095 -0.00096 3.13502 D71 -3.13971 -0.00015 0.00000 -0.00642 -0.00642 3.13705 D72 -0.00500 -0.00003 0.00000 -0.00134 -0.00135 -0.00635 D73 -3.13832 0.00003 0.00000 0.00124 0.00124 -3.13708 D74 0.01189 -0.00008 0.00000 -0.00357 -0.00358 0.00831 D75 0.00268 0.00003 0.00000 0.00162 0.00162 0.00430 D76 -3.13030 -0.00007 0.00000 -0.00319 -0.00320 -3.13350 D77 3.13809 0.00013 0.00000 0.00568 0.00568 -3.13942 D78 -0.00155 0.00010 0.00000 0.00424 0.00424 0.00269 D79 0.00323 0.00002 0.00000 0.00071 0.00071 0.00394 D80 -3.13641 -0.00002 0.00000 -0.00073 -0.00072 -3.13714 D81 0.00120 -0.00003 0.00000 -0.00129 -0.00129 -0.00009 D82 -3.14144 -0.00002 0.00000 -0.00088 -0.00087 3.14087 D83 3.13397 0.00009 0.00000 0.00369 0.00367 3.13764 D84 -0.00867 0.00009 0.00000 0.00410 0.00409 -0.00458 D85 0.00502 -0.00011 0.00000 -0.00583 -0.00583 -0.00081 D86 -3.12278 -0.00009 0.00000 -0.00477 -0.00477 -3.12755 D87 3.13044 -0.00000 0.00000 0.00007 0.00005 3.13049 D88 0.00263 0.00001 0.00000 0.00113 0.00112 0.00375 D89 -2.94443 0.00007 0.00000 0.00511 0.00511 -2.93931 D90 0.19943 0.00009 0.00000 0.00598 0.00598 0.20542 D91 0.21389 -0.00003 0.00000 -0.00095 -0.00095 0.21294 D92 -2.92543 -0.00001 0.00000 -0.00008 -0.00008 -2.92551 D93 3.14106 0.00002 0.00000 0.00100 0.00100 -3.14113 D94 0.00103 -0.00001 0.00000 -0.00030 -0.00030 0.00073 D95 -0.00250 0.00006 0.00000 0.00244 0.00244 -0.00006 D96 3.14066 0.00002 0.00000 0.00114 0.00114 -3.14139 D97 3.14002 -0.00002 0.00000 -0.00072 -0.00072 3.13930 D98 -0.00315 0.00001 0.00000 0.00059 0.00059 -0.00256 D99 -0.00054 -0.00003 0.00000 -0.00112 -0.00112 -0.00167 D100 3.13947 0.00001 0.00000 0.00019 0.00018 3.13965 D101 -3.12909 -0.00001 0.00000 -0.00053 -0.00052 -3.12961 D102 0.02756 -0.00007 0.00000 -0.00326 -0.00326 0.02429 D103 0.01024 -0.00003 0.00000 -0.00139 -0.00138 0.00886 D104 -3.11630 -0.00009 0.00000 -0.00413 -0.00412 -3.12042 D105 3.13055 0.00002 0.00000 0.00113 0.00113 3.13167 D106 -0.01077 0.00008 0.00000 0.00354 0.00354 -0.00723 D107 -0.00884 0.00004 0.00000 0.00198 0.00198 -0.00686 D108 3.13303 0.00010 0.00000 0.00439 0.00440 3.13743 D109 -0.00455 -0.00001 0.00000 -0.00017 -0.00016 -0.00471 D110 -3.13937 -0.00003 0.00000 -0.00116 -0.00115 -3.14053 D111 3.12219 0.00006 0.00000 0.00256 0.00256 3.12476 D112 -0.01263 0.00003 0.00000 0.00157 0.00157 -0.01106 D113 0.00179 -0.00002 0.00000 -0.00103 -0.00103 0.00076 D114 -3.13868 0.00001 0.00000 0.00054 0.00053 -3.13814 D115 -3.14009 -0.00008 0.00000 -0.00348 -0.00347 3.13962 D116 0.00263 -0.00004 0.00000 -0.00191 -0.00191 0.00072 D117 -0.00265 0.00002 0.00000 0.00113 0.00113 -0.00152 D118 -3.14073 -0.00001 0.00000 -0.00053 -0.00053 -3.14126 D119 3.13222 0.00004 0.00000 0.00208 0.00208 3.13431 D120 -0.00585 0.00001 0.00000 0.00042 0.00043 -0.00543 D121 0.00402 -0.00001 0.00000 -0.00054 -0.00054 0.00349 D122 -3.14109 0.00002 0.00000 0.00113 0.00113 -3.13996 D123 -3.13869 -0.00004 0.00000 -0.00210 -0.00210 -3.14079 D124 -0.00062 -0.00001 0.00000 -0.00043 -0.00043 -0.00105 Item Value Threshold Converged? Maximum Force 0.003692 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.416001 0.000006 NO RMS Displacement 0.071351 0.000004 NO Predicted change in Energy=-3.171138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.774688 -1.683868 2.620258 2 9 0 -3.551353 -1.130827 1.735108 3 9 0 -6.968972 -1.002010 -1.454801 4 8 0 -0.814152 0.257685 -1.230752 5 7 0 -2.123993 2.035205 0.716260 6 7 0 1.551651 -1.049904 0.265005 7 7 0 -1.806082 2.748995 -0.389490 8 7 0 -3.649765 3.595795 0.587884 9 7 0 8.619501 0.970439 -1.716644 10 6 0 -1.519475 -0.210484 -0.108204 11 6 0 -0.883445 -1.569704 0.320421 12 6 0 -1.392255 0.826830 1.036058 13 6 0 -2.997647 -0.433641 -0.461373 14 6 0 -0.834422 -2.558472 -0.849206 15 6 0 0.488994 -1.398527 0.920809 16 6 0 -3.940398 -0.876248 0.464175 17 6 0 -3.463378 -0.195180 -1.754845 18 6 0 2.661764 -0.978594 1.081223 19 6 0 -5.276393 -1.075038 0.164415 20 6 0 -4.795012 -0.381359 -2.108411 21 6 0 -3.228202 2.548574 1.277917 22 6 0 2.429509 -1.289897 2.392084 23 6 0 -5.680535 -0.818461 -1.136685 24 6 0 3.953769 -0.575068 0.492469 25 6 0 -2.750872 3.672639 -0.424041 26 6 0 5.154380 -0.712083 1.200214 27 6 0 3.984056 -0.039076 -0.801613 28 6 0 6.356607 -0.315225 0.638015 29 6 0 5.180941 0.359048 -1.374853 30 6 0 6.372866 0.223704 -0.654222 31 6 0 7.615856 0.635870 -1.241044 32 1 0 -1.532775 -1.978840 1.099506 33 1 0 -0.338606 1.082376 1.163153 34 1 0 -1.784218 0.440428 1.975387 35 1 0 -0.174476 -2.183980 -1.632232 36 1 0 -1.832691 -2.706131 -1.267913 37 1 0 -0.458280 -3.524432 -0.504535 38 1 0 -1.014476 1.203845 -1.329649 39 1 0 -2.749479 0.142343 -2.496041 40 1 0 -5.972612 -1.416617 0.919692 41 1 0 -5.145098 -0.192260 -3.115966 42 1 0 -3.674852 2.134715 2.170466 43 1 0 3.122212 -1.296969 3.220631 44 1 0 -2.784286 4.424020 -1.199854 45 1 0 5.158866 -1.142316 2.195525 46 1 0 3.055324 0.062900 -1.349780 47 1 0 7.281986 -0.425415 1.191839 48 1 0 5.196827 0.776031 -2.375586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450165 0.000000 3 F 8.776976 4.676776 0.000000 4 O 4.596120 4.268086 6.286401 0.000000 5 N 5.085180 3.619276 6.116535 2.943827 0.000000 6 N 2.559844 5.311157 8.692585 3.089352 4.819946 7 N 5.947204 4.755302 6.469958 2.810387 1.353975 8 N 7.182003 4.864849 6.027396 4.742480 2.186298 9 N 9.348539 12.824180 15.714949 9.473010 11.066862 10 C 3.857272 2.893675 5.668938 1.405979 2.467448 11 C 2.837550 3.051505 6.364537 2.397976 3.832886 12 C 3.675450 2.997131 6.375642 2.407604 1.448406 13 C 5.028919 2.370060 4.132961 2.416097 2.871461 14 C 3.923181 4.012302 6.357832 2.841958 5.021508 15 C 1.746760 4.130272 7.837219 3.011717 4.319728 16 C 5.247188 1.353306 3.587554 3.732559 3.440848 17 C 6.270480 3.614270 3.609735 2.738277 3.588165 18 C 2.535172 6.249284 9.959068 4.353803 5.667420 19 C 6.558767 2.333657 2.343505 4.861506 4.462709 20 C 7.421482 4.108652 2.353405 4.126247 4.577432 21 C 5.978174 3.721752 5.836759 4.167641 1.341001 22 C 1.716308 6.018939 10.159373 5.103066 5.882098 23 C 7.518873 3.588619 1.339760 4.984840 4.921972 24 C 3.982899 7.627573 11.103171 5.137707 6.618368 25 C 7.098556 5.326910 6.380218 4.007940 2.091520 26 C 4.705592 8.732196 12.414058 6.517163 7.794647 27 C 4.971377 8.025538 11.014659 4.826492 6.626828 28 C 6.079498 10.001824 13.506391 7.432381 8.800637 29 C 6.288839 9.388532 12.226171 5.997681 7.781023 30 C 6.760226 10.297270 13.421921 7.210185 8.795248 31 C 8.190997 11.691247 14.678064 8.438493 10.032639 32 H 2.779223 2.279862 6.085304 3.308862 4.075411 33 H 3.318837 3.942986 7.426985 2.576245 2.072488 34 H 3.387697 2.376834 6.381888 3.354661 2.060136 35 H 4.385738 4.883790 6.898819 2.555797 5.207452 36 H 4.791797 3.801778 5.414826 3.134168 5.148016 37 H 3.830433 4.506933 7.046611 3.867614 5.930809 38 H 5.209775 4.612935 6.351180 0.972177 2.471423 39 H 6.475440 4.490722 4.494201 2.315114 3.780614 40 H 6.963433 2.570812 2.608227 5.834159 5.173811 41 H 8.376934 5.191710 2.596475 4.744848 5.364199 42 H 5.880671 3.296749 5.816600 4.824431 2.128328 43 H 2.453774 6.838921 11.125585 6.142207 6.700591 44 H 8.035287 6.329195 6.856996 4.608767 3.132717 45 H 4.437870 8.722386 12.666057 7.026828 8.082382 46 H 4.900378 7.388484 10.081249 3.876203 5.914714 47 H 6.780046 10.869866 14.506102 8.478386 9.734130 48 H 7.110899 9.852135 12.329475 6.140944 8.046082 6 7 8 9 10 6 N 0.000000 7 N 5.112178 0.000000 8 N 6.981510 2.251998 0.000000 9 N 7.613359 10.659146 12.756890 0.000000 10 C 3.205577 2.986600 4.417061 10.333465 0.000000 11 C 2.490573 4.472851 5.865700 10.045295 1.560684 12 C 3.575364 2.428613 3.600608 10.384279 1.549690 13 C 4.647958 3.399141 4.214564 11.768826 1.536073 14 C 3.034895 5.415225 6.918553 10.128293 2.555667 15 C 1.296478 4.917946 6.494876 8.869798 2.550345 16 C 5.498402 4.292602 4.483184 12.880889 2.575214 17 C 5.473651 3.644035 4.460337 12.139032 2.547631 18 C 1.379727 6.001630 7.810493 6.864505 4.414463 19 C 6.828831 5.193563 4.964063 14.171036 3.864739 20 C 6.808831 4.656984 4.939569 13.488143 3.841767 21 C 6.068115 2.200645 1.323077 12.321768 3.528949 22 C 2.313590 6.479972 8.005167 7.765743 4.796983 23 C 7.370401 5.319438 5.155950 14.423160 4.329184 24 C 2.459142 6.708438 8.672884 5.388676 5.518164 25 C 6.425643 1.321718 1.355694 11.758320 4.085919 26 C 3.737432 7.934372 9.820678 4.831771 6.819377 27 C 2.841838 6.439634 8.568443 4.831538 5.549689 28 C 4.875089 8.779220 10.743652 3.509708 7.912046 29 C 4.224456 7.449918 9.607821 3.509176 6.842832 30 C 5.070619 8.564017 10.647392 2.594942 7.923112 31 C 6.471832 9.693471 11.790689 1.159929 9.244129 32 H 3.327611 4.964296 5.984978 10.940643 2.141454 33 H 2.987700 2.709577 4.196664 9.410284 2.163859 34 H 4.034168 3.304936 3.919409 11.052121 2.198892 35 H 2.804488 5.342358 7.100165 9.342994 2.833085 36 H 4.067763 5.525462 6.816158 11.089042 2.769709 37 H 3.279527 6.417608 7.878869 10.201920 3.502209 38 H 3.769258 1.974343 4.042660 9.644571 1.935788 39 H 5.248290 3.481694 4.716719 11.425713 2.709090 40 H 7.561588 6.035416 5.534437 15.019257 4.726707 41 H 7.550693 5.218590 5.504896 13.884314 4.710850 42 H 6.410063 3.228469 2.154054 12.946671 3.916369 43 H 3.356103 7.327406 8.759575 7.729038 5.814365 44 H 7.135124 2.102208 2.151980 11.926468 4.926466 45 H 4.092364 8.386602 10.130457 5.634253 7.125708 46 H 2.471214 5.636536 7.822666 5.649627 4.748162 47 H 5.838301 9.755536 11.663536 3.492367 8.899552 48 H 4.857373 7.541744 9.746559 3.490945 7.157021 11 12 13 14 15 11 C 0.000000 12 C 2.552332 0.000000 13 C 2.524221 2.531476 0.000000 14 C 1.532349 3.914801 3.056937 0.000000 15 C 1.507765 2.916263 3.872737 2.495967 0.000000 16 C 3.137915 3.117782 1.393313 3.768546 4.483392 17 C 3.584983 3.622595 1.395292 3.649211 4.922236 18 C 3.673790 4.438092 5.891137 4.294867 2.218785 19 C 4.423464 4.411734 2.448609 4.791567 5.823785 20 C 4.755181 4.788127 2.438440 4.691662 6.175072 21 C 4.834760 2.528557 3.460042 6.027998 5.433662 22 C 3.917365 4.574409 6.191075 4.771634 2.437633 23 C 5.069477 5.081057 2.793210 5.157043 6.529383 24 C 4.941411 5.553447 7.017977 5.353574 3.586952 25 C 5.614594 3.475106 4.113858 6.533015 6.166204 26 C 6.161565 6.727082 8.324299 6.593560 4.723887 27 C 5.224399 5.747308 7.001116 5.437587 4.126779 28 C 7.354790 7.842677 9.419381 7.678208 5.973475 29 C 6.585652 7.016995 8.267533 6.706178 5.511216 30 C 7.537924 7.969813 9.395521 7.728099 6.303357 31 C 8.918568 9.293424 10.695709 9.042376 7.720398 32 H 1.093616 2.809903 2.640044 2.149686 2.110982 33 H 2.835591 1.091620 3.465240 4.189415 2.626505 34 H 2.755165 1.088706 2.859056 4.227747 3.108277 35 H 2.166293 4.203301 3.522058 1.090367 2.752298 36 H 2.171483 4.240764 2.678029 1.092548 3.448268 37 H 2.163857 4.709481 4.000405 1.092410 2.729176 38 H 3.229934 2.425165 2.714448 3.797140 3.754639 39 H 3.787565 3.845297 2.129136 3.697825 4.953469 40 H 5.126615 5.101595 3.424033 5.552822 6.461631 41 H 5.645157 5.688733 3.422964 5.414711 7.035170 42 H 4.993731 2.864908 3.739203 6.261986 5.602058 43 H 4.952866 5.446401 7.194105 5.814629 3.497618 44 H 6.469092 4.458344 4.918103 7.258107 7.008111 45 H 6.340993 6.938233 8.607556 6.869889 4.847499 46 H 4.579178 5.104583 6.137937 4.717233 3.725237 47 H 8.291142 8.765549 10.411726 8.636659 6.867689 48 H 7.052704 7.420101 8.501584 7.058662 6.144804 16 17 18 19 20 16 C 0.000000 17 C 2.369694 0.000000 18 C 6.631724 6.795173 0.000000 19 C 1.383567 2.782936 7.991506 0.000000 20 C 2.755626 1.390295 8.132279 2.424593 0.000000 21 C 3.591492 4.096480 6.868136 4.308775 4.744114 22 C 6.668108 7.288453 1.367190 8.024314 8.560000 23 C 2.365199 2.384614 8.633580 1.386370 1.385445 24 C 7.899961 7.759433 1.476056 9.249513 9.129254 25 C 4.785005 4.151955 7.293587 5.409711 4.842573 26 C 9.125990 9.124984 2.509647 10.488358 10.490319 27 C 8.068460 7.509813 2.485201 9.368156 8.882394 28 C 10.313742 10.108031 3.779994 11.667404 11.485027 29 C 9.386523 8.670399 3.764021 10.666855 10.030252 30 C 10.431881 9.906490 4.269610 11.749985 11.278399 31 C 11.778849 11.122233 5.704599 13.081003 12.482658 32 H 2.723234 3.880205 4.312190 3.963071 4.846119 33 H 4.159049 4.462182 3.640951 5.480297 5.718847 34 H 2.943894 4.139832 4.751832 4.215631 5.139807 35 H 4.504137 3.845418 4.106099 5.521526 4.982524 36 H 3.284970 3.033334 5.357513 4.070763 3.858283 37 H 4.480672 4.655943 4.327885 5.446214 5.590937 38 H 4.013180 2.852225 4.908164 5.058604 4.172745 39 H 3.349432 1.083026 6.582922 3.865920 2.146795 40 H 2.151601 3.865399 8.646988 1.082516 3.409971 41 H 3.838822 2.163525 8.898416 3.399623 1.083276 42 H 3.471001 4.569595 7.143658 4.109950 5.088632 43 H 7.593123 8.327022 2.211434 8.940150 9.587464 44 H 5.674366 4.701722 8.003187 6.189625 5.287737 45 H 9.266335 9.531294 2.739341 10.631301 10.871182 46 H 7.287837 6.536372 2.673831 8.544308 7.899409 47 H 11.254984 11.144452 4.654536 12.617072 12.519884 48 H 9.709951 8.736574 4.631931 10.934643 10.062196 21 22 23 24 25 21 C 0.000000 22 C 6.927115 0.000000 23 C 4.814683 8.857047 0.000000 24 C 7.871135 2.538284 9.774108 0.000000 25 C 2.094762 7.706729 5.409322 7.989694 0.000000 26 C 8.994754 3.029743 11.084575 1.400409 9.184607 27 C 7.939587 3.765749 9.701754 1.401018 7.699263 28 C 10.023940 4.410084 12.177668 2.421225 9.998859 29 C 9.085422 4.947647 10.927713 2.421862 8.648560 30 C 10.065719 5.207786 12.107988 2.793738 9.756574 31 C 11.295893 6.618640 13.376098 4.228750 10.833213 32 H 4.837746 4.224346 4.852931 5.695721 5.978643 33 H 3.242326 3.847130 6.118713 4.649883 3.879134 34 H 2.648742 4.574184 5.143061 6.012884 4.139911 35 H 6.339659 4.875987 5.694461 4.913793 6.511339 36 H 6.003385 5.793760 4.287939 6.412760 6.499529 37 H 6.908763 4.660780 5.915559 5.399901 7.553826 38 H 3.675361 5.650759 5.089112 5.582840 3.151213 39 H 4.501321 7.264090 3.370769 7.374240 4.093431 40 H 4.835582 8.531098 2.161431 9.971146 6.171366 41 H 5.522036 9.429640 2.143916 9.795751 5.283581 42 H 1.080472 7.002879 4.866340 8.267676 3.154428 43 H 7.673988 1.079989 9.833795 2.942023 8.513152 44 H 3.139061 8.528454 5.989646 8.558985 1.080544 45 H 9.209103 2.740402 11.344651 2.162042 9.623402 46 H 7.250246 4.027810 8.782792 2.146646 6.899212 47 H 10.923190 5.072914 13.175867 3.404195 10.957343 48 H 9.352599 5.887001 11.063195 3.405349 8.681289 26 27 28 29 30 26 C 0.000000 27 C 2.414520 0.000000 28 C 1.385248 2.788868 0.000000 29 C 2.789086 1.385511 2.426618 0.000000 30 C 2.408182 2.407736 1.400209 1.399397 0.000000 31 C 3.719622 3.720030 2.453804 2.454251 1.435014 32 H 6.806825 6.149176 8.076072 7.527427 8.392016 33 H 5.778784 4.878869 6.859659 6.118012 7.005999 34 H 7.076251 6.419863 8.284480 7.729436 8.573205 35 H 6.211759 4.752256 7.162494 5.934116 7.044228 36 H 7.673790 6.416009 8.741487 7.654920 8.734513 37 H 6.505185 5.654229 7.618865 6.902151 7.793297 38 H 6.937274 5.177740 7.778954 6.252912 7.482627 39 H 8.767174 6.945826 9.641187 8.012215 9.306778 40 H 11.152803 10.197831 12.381520 11.524742 12.553035 41 H 11.179396 9.419191 12.099451 10.486301 11.785445 42 H 9.327432 8.498088 10.439386 9.702956 10.610725 43 H 2.924703 4.301571 4.253826 5.300871 5.281448 44 H 9.755116 8.117159 10.459164 8.944242 10.089292 45 H 1.084326 3.402962 2.131783 3.873265 3.385390 46 H 3.392507 1.083250 3.872051 2.146295 3.393486 47 H 2.146848 3.872912 1.084062 3.408472 2.157729 48 H 3.873323 2.147697 3.408478 1.084247 2.156670 31 32 33 34 35 31 C 0.000000 32 H 9.798589 0.000000 33 H 8.321838 3.286508 0.000000 34 H 9.937053 2.585198 1.778093 0.000000 35 H 8.294207 3.057687 4.302348 4.742753 0.000000 36 H 10.022213 2.494710 4.742906 4.519091 1.776245 37 H 9.112751 2.473124 4.900834 4.860889 1.774557 38 H 8.649455 4.037191 2.585655 3.478299 3.503500 39 H 10.452692 4.348305 4.481705 4.584131 3.576114 40 H 13.911433 4.478904 6.168166 4.701675 6.381186 41 H 12.924515 5.831892 6.560330 6.133326 5.556573 42 H 11.889703 4.759915 3.640417 2.546205 6.735301 43 H 6.620820 5.160719 4.676725 5.351844 5.933398 44 H 11.068637 6.917366 4.767781 5.191463 7.117845 45 H 4.583531 6.832209 6.019737 7.124602 6.646903 46 H 4.597670 5.587339 4.344298 5.883913 3.944599 47 H 2.675204 8.951071 7.768377 9.141099 8.164972 48 H 2.675543 8.059350 6.577046 8.232775 6.177795 36 37 38 39 40 36 H 0.000000 37 H 1.772391 0.000000 38 H 3.995147 4.831849 0.000000 39 H 3.234595 4.760350 2.344674 0.000000 40 H 4.856687 6.072822 6.042306 4.948351 0.000000 41 H 4.550482 6.315791 4.711908 2.497049 4.297716 42 H 6.216897 7.037607 4.493876 5.157728 4.410907 43 H 6.832556 5.626577 6.638621 8.320379 9.382135 44 H 7.193693 8.310936 3.676765 4.473709 6.983619 45 H 7.957561 6.672115 7.486084 9.284560 11.207711 46 H 5.618445 5.092033 4.226752 5.917429 9.425662 47 H 9.712332 8.508426 8.822906 10.702949 13.294394 48 H 7.922533 7.346771 6.313263 7.972444 11.850018 41 42 43 44 45 41 H 0.000000 42 H 5.960101 0.000000 43 H 10.474791 7.686311 0.000000 44 H 5.527654 4.170501 9.335797 0.000000 45 H 11.631260 9.422002 2.285327 10.276495 0.000000 46 H 8.392344 7.872727 4.768896 7.289917 4.294952 47 H 13.154618 11.294436 4.709494 11.426594 2.455397 48 H 10.413509 10.060780 6.318148 8.853719 4.957474 46 47 48 46 H 0.000000 47 H 4.956102 0.000000 48 H 2.479288 4.303240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796899 0.0628417 0.0596872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6480162578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.6060280550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-85505.chk" B after Tr= 0.009904 -0.011099 -0.010811 Rot= 0.999999 0.000936 0.000195 -0.000708 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2289 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3045 1943. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99537142 A.U. after 11 cycles NFock= 11 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 0.000034293 0.000014117 -0.000376595 2 9 -0.000424872 0.000990911 -0.000396714 3 9 -0.000821859 -0.000141649 -0.000214114 4 8 0.000792192 -0.001334450 0.000200280 5 7 -0.000360090 0.000821153 -0.000398438 6 7 0.000820384 0.000584960 -0.000545547 7 7 0.000253352 -0.000538956 -0.000566127 8 7 -0.001229014 0.001432363 0.000144269 9 7 0.000142042 0.000001375 0.000004644 10 6 -0.000225409 -0.001046739 0.000074978 11 6 -0.000035675 0.000613459 0.000095098 12 6 0.000536978 -0.000757877 -0.000664248 13 6 -0.000173876 0.000281031 -0.000223966 14 6 0.000218918 0.000334720 0.000142373 15 6 -0.000376068 0.000043093 0.000537820 16 6 0.000357799 -0.000065988 0.001181036 17 6 0.000288647 0.000505714 0.000651378 18 6 -0.000256057 -0.000484030 -0.000510684 19 6 -0.000499828 -0.000063227 -0.000342814 20 6 -0.000555905 0.000041338 -0.000130163 21 6 0.000664561 -0.000289210 -0.001363420 22 6 -0.000230265 0.000145471 0.000216719 23 6 0.001316051 0.000249665 0.000422022 24 6 -0.000340572 0.000190016 -0.000281192 25 6 -0.000306495 -0.001164507 0.001898032 26 6 -0.000137869 -0.000070522 0.000014317 27 6 -0.000171627 -0.000412279 0.000877829 28 6 0.000243204 0.000181052 -0.000315751 29 6 0.000316960 0.000181798 -0.000250898 30 6 -0.000035322 -0.000147356 0.000375834 31 6 -0.000089660 0.000047404 -0.000164833 32 1 0.000593431 0.000051977 -0.000472719 33 1 0.000072774 -0.000065154 0.000254574 34 1 -0.000483846 -0.000428801 0.000366555 35 1 0.000069170 -0.000023164 -0.000308675 36 1 0.000089361 -0.000026099 0.000000906 37 1 0.000091665 -0.000015916 -0.000045547 38 1 0.000531137 0.000639227 0.000385623 39 1 -0.000447377 -0.000442997 -0.000356285 40 1 0.000069582 -0.000037417 -0.000018341 41 1 0.000120372 0.000004606 0.000052012 42 1 -0.000075391 0.000309348 -0.000058028 43 1 -0.000202950 0.000018364 0.000067217 44 1 -0.000027014 -0.000127584 0.000147306 45 1 0.000064781 0.000029575 -0.000070470 46 1 -0.000085702 0.000040740 -0.000113695 47 1 -0.000061699 -0.000008001 -0.000023907 48 1 -0.000033215 -0.000061555 0.000102346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898032 RMS 0.000476314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229227 RMS 0.000448674 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-3.17D-04 R= 3.57D-02 Trust test= 3.57D-02 RLast= 2.64D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00567 0.00686 Eigenvalues --- 0.01065 0.01090 0.01231 0.01385 0.01610 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 0.02369 0.02423 Eigenvalues --- 0.02484 0.02542 0.02566 0.03733 0.04505 Eigenvalues --- 0.04820 0.04987 0.05406 0.05609 0.05672 Eigenvalues --- 0.05767 0.06391 0.06988 0.09204 0.12612 Eigenvalues --- 0.14517 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 0.16881 Eigenvalues --- 0.16979 0.17918 0.18327 0.21810 0.22000 Eigenvalues --- 0.22336 0.22587 0.23341 0.23639 0.23860 Eigenvalues --- 0.23911 0.24037 0.24524 0.24644 0.24842 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25999 0.27291 0.28185 0.28946 Eigenvalues --- 0.29244 0.29976 0.31772 0.32852 0.34243 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34972 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 0.38484 0.40064 0.41919 0.42556 Eigenvalues --- 0.42960 0.43200 0.44428 0.45674 0.45825 Eigenvalues --- 0.46793 0.46884 0.47334 0.47452 0.47595 Eigenvalues --- 0.47797 0.48099 0.48253 0.49409 0.51717 Eigenvalues --- 0.52941 0.53308 0.54920 0.56345 0.58335 Eigenvalues --- 0.61073 0.65314 1.28024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.22453176D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34582 0.65418 Iteration 1 RMS(Cart)= 0.05597105 RMS(Int)= 0.00106873 Iteration 2 RMS(Cart)= 0.00183998 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30090 -0.00047 0.00200 -0.00407 -0.00207 3.29883 R2 3.24335 -0.00036 0.00198 -0.00385 -0.00186 3.24149 R3 2.55738 -0.00068 0.00211 -0.00412 -0.00202 2.55536 R4 2.53178 0.00086 -0.00280 0.00539 0.00259 2.53437 R5 2.65692 -0.00003 -0.00355 0.00586 0.00231 2.65922 R6 1.83715 0.00047 0.00004 0.00037 0.00041 1.83756 R7 2.55864 -0.00083 -0.00183 0.00231 0.00048 2.55912 R8 2.73709 0.00097 -0.00100 0.00291 0.00191 2.73900 R9 2.53412 0.00019 0.00266 -0.00424 -0.00157 2.53255 R10 2.44999 0.00060 -0.00250 0.00460 0.00210 2.45208 R11 2.60731 -0.00042 -0.00213 0.00313 0.00100 2.60830 R12 2.49769 0.00041 0.00091 -0.00118 -0.00027 2.49741 R13 2.50025 -0.00013 -0.00404 0.00659 0.00256 2.50281 R14 2.56189 -0.00055 -0.00196 0.00272 0.00076 2.56265 R15 2.19195 0.00012 -0.00075 0.00130 0.00054 2.19249 R16 2.94926 -0.00109 -0.00167 0.00076 -0.00091 2.94836 R17 2.92849 -0.00082 -0.00122 0.00056 -0.00066 2.92782 R18 2.90276 0.00041 -0.00030 0.00119 0.00089 2.90365 R19 2.89572 -0.00001 -0.00056 0.00092 0.00036 2.89608 R20 2.84926 -0.00050 -0.00161 0.00189 0.00028 2.84954 R21 2.06664 -0.00071 0.00113 -0.00290 -0.00177 2.06487 R22 2.06286 0.00008 0.00043 -0.00059 -0.00016 2.06270 R23 2.05736 0.00064 0.00086 -0.00052 0.00034 2.05770 R24 2.63298 0.00041 -0.00055 0.00138 0.00083 2.63381 R25 2.63672 0.00004 -0.00087 0.00151 0.00064 2.63736 R26 2.06050 0.00025 -0.00008 0.00049 0.00041 2.06091 R27 2.06462 -0.00008 0.00017 -0.00040 -0.00023 2.06439 R28 2.06436 0.00003 0.00028 -0.00042 -0.00014 2.06422 R29 2.61456 0.00023 -0.00013 0.00045 0.00032 2.61489 R30 2.62728 0.00018 -0.00034 0.00075 0.00041 2.62768 R31 2.04662 -0.00019 0.00018 -0.00057 -0.00038 2.04624 R32 2.58361 0.00030 0.00019 -0.00005 0.00014 2.58376 R33 2.78934 -0.00024 -0.00073 0.00087 0.00014 2.78948 R34 2.61986 -0.00036 -0.00004 -0.00033 -0.00037 2.61949 R35 2.04566 -0.00005 -0.00024 0.00033 0.00009 2.04575 R36 2.61811 -0.00028 -0.00018 -0.00002 -0.00020 2.61791 R37 2.04710 -0.00009 -0.00024 0.00028 0.00004 2.04714 R38 2.04180 -0.00014 0.00007 -0.00031 -0.00024 2.04155 R39 2.04088 -0.00008 -0.00039 0.00053 0.00015 2.04103 R40 2.64639 0.00009 -0.00148 0.00254 0.00107 2.64746 R41 2.64754 -0.00063 -0.00201 0.00265 0.00064 2.64818 R42 2.04193 -0.00019 -0.00052 0.00061 0.00008 2.04202 R43 2.61774 0.00026 0.00032 -0.00026 0.00007 2.61781 R44 2.04908 -0.00007 0.00073 -0.00131 -0.00058 2.04850 R45 2.61824 0.00032 0.00059 -0.00066 -0.00007 2.61817 R46 2.04704 0.00013 0.00082 -0.00117 -0.00035 2.04669 R47 2.64601 -0.00029 -0.00149 0.00217 0.00068 2.64669 R48 2.04858 -0.00006 0.00015 -0.00033 -0.00019 2.04839 R49 2.64448 -0.00007 -0.00095 0.00150 0.00055 2.64503 R50 2.04893 -0.00012 0.00001 -0.00019 -0.00017 2.04876 R51 2.71178 0.00012 0.00147 -0.00228 -0.00081 2.71097 A1 1.56165 -0.00009 -0.00209 0.00325 0.00116 1.56281 A2 1.87750 0.00006 0.00022 -0.00019 0.00004 1.87754 A3 2.09614 0.00066 -0.00048 0.00204 0.00156 2.09770 A4 1.91088 -0.00021 -0.00126 0.00154 0.00029 1.91117 A5 2.26908 -0.00046 0.00131 -0.00317 -0.00186 2.26722 A6 1.95426 -0.00049 0.00080 -0.00221 -0.00141 1.95285 A7 1.79458 -0.00077 -0.00332 0.00387 0.00055 1.79512 A8 1.79557 -0.00159 -0.00451 0.00411 -0.00040 1.79517 A9 1.88056 -0.00181 -0.00369 0.00046 -0.00324 1.87732 A10 1.90229 0.00092 -0.00055 0.00231 0.00177 1.90406 A11 1.92576 0.00102 0.00327 0.00008 0.00335 1.92911 A12 1.92487 0.00040 0.00004 -0.00067 -0.00062 1.92424 A13 1.90582 0.00173 0.00109 0.00426 0.00535 1.91116 A14 1.92411 -0.00223 -0.00022 -0.00629 -0.00651 1.91760 A15 1.94483 0.00012 -0.00240 0.00376 0.00138 1.94622 A16 1.96215 -0.00044 -0.00403 0.00426 0.00025 1.96240 A17 1.85407 0.00026 0.00177 -0.00052 0.00124 1.85531 A18 1.92631 0.00005 -0.00173 0.00185 0.00014 1.92646 A19 1.89796 0.00002 0.00526 -0.00713 -0.00187 1.89608 A20 1.87471 0.00001 0.00176 -0.00306 -0.00131 1.87340 A21 1.93257 -0.00017 0.00092 -0.00202 -0.00110 1.93147 A22 1.89445 0.00043 0.00261 -0.00064 0.00197 1.89642 A23 1.88043 -0.00022 -0.00008 -0.00279 -0.00288 1.87756 A24 1.89854 0.00016 -0.00293 0.00700 0.00407 1.90260 A25 1.94974 -0.00020 -0.00169 0.00023 -0.00147 1.94828 A26 1.90724 0.00001 0.00135 -0.00193 -0.00057 1.90667 A27 2.14664 -0.00089 0.00128 -0.00393 -0.00268 2.14396 A28 2.10542 0.00107 -0.00109 0.00386 0.00275 2.10817 A29 2.03113 -0.00018 -0.00019 0.00007 -0.00014 2.03098 A30 1.92398 0.00023 -0.00429 0.00785 0.00355 1.92753 A31 1.92890 0.00002 0.00014 -0.00018 -0.00003 1.92887 A32 1.91852 0.00000 0.00126 -0.00207 -0.00082 1.91770 A33 1.90099 -0.00013 0.00114 -0.00230 -0.00116 1.89983 A34 1.89851 -0.00012 0.00059 -0.00133 -0.00073 1.89777 A35 1.89233 -0.00002 0.00126 -0.00216 -0.00090 1.89143 A36 1.98450 0.00035 0.00104 -0.00098 0.00006 1.98456 A37 2.11501 -0.00047 0.00067 -0.00209 -0.00141 2.11360 A38 2.18363 0.00012 -0.00168 0.00296 0.00130 2.18493 A39 2.08184 0.00007 0.00031 -0.00043 -0.00013 2.08171 A40 2.04209 -0.00006 -0.00033 0.00039 0.00005 2.04213 A41 2.15926 -0.00001 0.00001 0.00004 0.00004 2.15930 A42 2.13243 0.00002 -0.00019 0.00041 0.00022 2.13265 A43 2.05745 0.00056 -0.00276 0.00627 0.00352 2.06097 A44 2.09330 -0.00058 0.00293 -0.00668 -0.00375 2.08954 A45 2.00287 0.00017 -0.00040 0.00097 0.00057 2.00344 A46 2.07422 -0.00033 -0.00342 0.00502 0.00160 2.07583 A47 2.20605 0.00016 0.00378 -0.00597 -0.00218 2.20386 A48 2.04680 -0.00003 0.00090 -0.00157 -0.00068 2.04612 A49 2.11205 -0.00003 0.00054 -0.00098 -0.00044 2.11161 A50 2.12434 0.00005 -0.00144 0.00256 0.00111 2.12546 A51 2.06698 0.00002 0.00129 -0.00217 -0.00088 2.06610 A52 2.12081 -0.00011 0.00086 -0.00173 -0.00086 2.11994 A53 2.09540 0.00009 -0.00216 0.00390 0.00175 2.09714 A54 1.92509 0.00108 0.00368 -0.00378 -0.00011 1.92499 A55 2.14093 -0.00026 -0.00073 0.00092 0.00018 2.14111 A56 2.21716 -0.00082 -0.00294 0.00284 -0.00010 2.21706 A57 1.92146 0.00006 0.00066 -0.00104 -0.00038 1.92108 A58 2.11172 -0.00022 0.00079 -0.00192 -0.00113 2.11059 A59 2.24991 0.00016 -0.00145 0.00297 0.00152 2.25144 A60 2.06898 -0.00009 0.00056 -0.00105 -0.00049 2.06848 A61 2.08445 -0.00009 0.00125 -0.00221 -0.00096 2.08349 A62 2.12976 0.00018 -0.00181 0.00327 0.00145 2.13121 A63 2.12011 0.00039 0.00336 -0.00479 -0.00143 2.11867 A64 2.08511 -0.00028 -0.00320 0.00477 0.00157 2.08668 A65 2.07797 -0.00011 -0.00016 0.00002 -0.00014 2.07783 A66 1.99856 0.00148 0.00535 -0.00571 -0.00036 1.99820 A67 2.12564 -0.00071 -0.00197 0.00178 -0.00019 2.12545 A68 2.15896 -0.00077 -0.00338 0.00394 0.00056 2.15952 A69 2.10705 0.00005 0.00028 -0.00036 -0.00007 2.10698 A70 2.10164 0.00004 -0.00122 0.00217 0.00095 2.10259 A71 2.07443 -0.00009 0.00092 -0.00178 -0.00087 2.07356 A72 2.10687 0.00013 -0.00127 0.00236 0.00109 2.10796 A73 2.07704 -0.00000 -0.00306 0.00514 0.00208 2.07912 A74 2.09927 -0.00013 0.00434 -0.00751 -0.00317 2.09610 A75 2.08851 0.00000 0.00141 -0.00230 -0.00089 2.08762 A76 2.09946 -0.00002 0.00195 -0.00331 -0.00136 2.09810 A77 2.09520 0.00002 -0.00336 0.00561 0.00225 2.09745 A78 2.08856 0.00001 0.00284 -0.00471 -0.00187 2.08668 A79 2.10022 -0.00004 0.00046 -0.00087 -0.00041 2.09981 A80 2.09441 0.00003 -0.00330 0.00558 0.00228 2.09668 A81 2.09738 -0.00009 -0.00311 0.00500 0.00189 2.09927 A82 2.09209 0.00012 0.00094 -0.00133 -0.00039 2.09170 A83 2.09371 -0.00004 0.00216 -0.00367 -0.00150 2.09220 A84 3.14329 -0.00016 -0.00200 -0.00159 -0.00358 3.13971 A85 3.14058 0.00003 0.00018 0.00063 0.00081 3.14139 D1 0.00636 0.00003 0.00040 0.00025 0.00065 0.00701 D2 3.13795 0.00003 0.00795 -0.01164 -0.00370 3.13425 D3 -0.00289 -0.00011 -0.00233 0.00102 -0.00131 -0.00420 D4 3.12522 -0.00004 -0.00171 0.00162 -0.00009 3.12513 D5 -2.84188 0.00100 0.01853 -0.01364 0.00489 -2.83699 D6 -0.75305 0.00095 0.01614 -0.01288 0.00327 -0.74978 D7 1.36208 -0.00058 0.01757 -0.01912 -0.00155 1.36052 D8 3.03308 0.00006 0.00090 0.00056 0.00147 3.03455 D9 0.00674 0.00020 0.00420 -0.00253 0.00169 0.00843 D10 -1.04178 -0.00013 0.00292 -0.00222 0.00071 -1.04108 D11 1.04108 0.00024 0.00151 0.00475 0.00626 1.04734 D12 3.10448 0.00037 0.00449 0.00057 0.00506 3.10954 D13 1.95780 -0.00025 -0.00139 0.00206 0.00067 1.95847 D14 -2.24253 0.00012 -0.00281 0.00903 0.00623 -2.23630 D15 -0.17913 0.00025 0.00018 0.00485 0.00502 -0.17410 D16 -0.01264 -0.00024 -0.00453 0.00237 -0.00216 -0.01480 D17 3.13204 0.00001 -0.00502 0.00788 0.00286 3.13490 D18 -3.02398 -0.00019 -0.00060 -0.00164 -0.00223 -3.02621 D19 0.12070 0.00006 -0.00109 0.00388 0.00279 0.12350 D20 -0.00790 0.00007 0.00164 -0.00143 0.00021 -0.00769 D21 -3.13903 0.00006 -0.00625 0.01104 0.00479 -3.13424 D22 0.00569 -0.00016 -0.00358 0.00230 -0.00128 0.00441 D23 -3.12645 -0.00006 -0.00011 -0.00062 -0.00071 -3.12717 D24 0.00118 -0.00011 -0.00273 0.00201 -0.00072 0.00047 D25 3.13603 -0.00005 -0.00230 0.00272 0.00042 3.13645 D26 0.01240 0.00015 0.00261 -0.00102 0.00159 0.01398 D27 -3.13245 -0.00011 0.00312 -0.00684 -0.00370 -3.13616 D28 -0.00848 -0.00002 0.00016 -0.00067 -0.00051 -0.00899 D29 3.14001 -0.00008 -0.00029 -0.00139 -0.00168 3.13834 D30 -0.94125 -0.00004 0.03410 -0.03200 0.00211 -0.93915 D31 1.23177 -0.00021 0.02697 -0.02342 0.00355 1.23532 D32 -3.00567 -0.00028 0.02800 -0.02514 0.00286 -3.00281 D33 -3.01571 -0.00029 0.03694 -0.03469 0.00226 -3.01345 D34 -0.84268 -0.00047 0.02981 -0.02611 0.00370 -0.83898 D35 1.20306 -0.00054 0.03084 -0.02783 0.00302 1.20608 D36 1.15065 0.00110 0.03648 -0.02921 0.00728 1.15793 D37 -2.95951 0.00093 0.02936 -0.02063 0.00873 -2.95078 D38 -0.91377 0.00086 0.03039 -0.02235 0.00804 -0.90573 D39 1.20559 0.00118 0.02256 0.00919 0.03174 1.23734 D40 -0.87481 0.00065 0.02063 0.00682 0.02744 -0.84736 D41 -2.98161 0.00066 0.02195 0.00443 0.02638 -2.95523 D42 -3.01645 -0.00024 0.01776 0.01074 0.02850 -2.98794 D43 1.18634 -0.00076 0.01584 0.00837 0.02420 1.21054 D44 -0.92047 -0.00076 0.01716 0.00599 0.02314 -0.89733 D45 -0.91054 0.00073 0.01900 0.01154 0.03055 -0.87999 D46 -2.99094 0.00020 0.01708 0.00917 0.02625 -2.96469 D47 1.18544 0.00021 0.01840 0.00679 0.02519 1.21063 D48 -3.12376 0.00061 0.04956 0.03468 0.08425 -3.03951 D49 0.01760 0.00022 0.04930 0.02170 0.07100 0.08860 D50 1.09561 0.00117 0.05146 0.03149 0.08293 1.17854 D51 -2.04621 0.00078 0.05119 0.01850 0.06968 -1.97653 D52 -1.02168 0.00098 0.05085 0.03355 0.08440 -0.93728 D53 2.11968 0.00059 0.05058 0.02056 0.07115 2.19083 D54 1.12567 -0.00032 -0.00644 0.00342 -0.00302 1.12265 D55 -0.97674 -0.00032 -0.00517 0.00130 -0.00386 -0.98060 D56 -3.06485 -0.00031 -0.00762 0.00541 -0.00221 -3.06706 D57 -1.06735 0.00013 0.00182 -0.00629 -0.00447 -1.07183 D58 3.11343 0.00013 0.00310 -0.00841 -0.00532 3.10811 D59 1.02531 0.00013 0.00065 -0.00430 -0.00366 1.02165 D60 -3.11964 0.00008 -0.00246 0.00060 -0.00186 -3.12150 D61 1.06114 0.00008 -0.00118 -0.00152 -0.00270 1.05844 D62 -1.02697 0.00008 -0.00364 0.00259 -0.00104 -1.02802 D63 1.93085 0.00002 -0.00499 0.00595 0.00096 1.93180 D64 -1.22194 0.00003 0.00345 -0.00739 -0.00393 -1.22587 D65 -2.16914 -0.00012 -0.01239 0.01547 0.00307 -2.16607 D66 0.96126 -0.00011 -0.00395 0.00213 -0.00182 0.95944 D67 -0.10257 -0.00006 -0.00598 0.00610 0.00012 -0.10245 D68 3.02783 -0.00005 0.00247 -0.00723 -0.00476 3.02306 D69 -0.00476 0.00035 0.00395 -0.00188 0.00208 -0.00269 D70 3.13502 -0.00016 0.00062 -0.00712 -0.00647 3.12855 D71 3.13705 0.00072 0.00420 0.01059 0.01478 -3.13135 D72 -0.00635 0.00021 0.00088 0.00535 0.00623 -0.00011 D73 -3.13708 0.00015 -0.00081 0.00699 0.00620 -3.13088 D74 0.00831 0.00041 0.00234 0.00786 0.01024 0.01854 D75 0.00430 -0.00022 -0.00106 -0.00517 -0.00623 -0.00193 D76 -3.13350 0.00004 0.00209 -0.00430 -0.00219 -3.13570 D77 -3.13942 -0.00057 -0.00371 -0.00687 -0.01058 3.13319 D78 0.00269 -0.00045 -0.00278 -0.00547 -0.00825 -0.00556 D79 0.00394 -0.00007 -0.00047 -0.00174 -0.00221 0.00173 D80 -3.13714 0.00005 0.00047 -0.00035 0.00012 -3.13701 D81 -0.00009 0.00008 0.00084 0.00148 0.00233 0.00224 D82 3.14087 0.00013 0.00057 0.00253 0.00310 -3.13922 D83 3.13764 -0.00018 -0.00240 0.00062 -0.00176 3.13588 D84 -0.00458 -0.00013 -0.00267 0.00167 -0.00099 -0.00558 D85 -0.00081 0.00017 0.00382 -0.00208 0.00174 0.00092 D86 -3.12755 0.00010 0.00312 -0.00269 0.00042 -3.12713 D87 3.13049 0.00006 -0.00004 0.00117 0.00114 3.13164 D88 0.00375 -0.00001 -0.00073 0.00056 -0.00017 0.00358 D89 -2.93931 -0.00003 -0.00334 0.00474 0.00140 -2.93792 D90 0.20542 -0.00007 -0.00391 0.00453 0.00062 0.20603 D91 0.21294 0.00008 0.00062 0.00140 0.00202 0.21496 D92 -2.92551 0.00004 0.00005 0.00119 0.00124 -2.92427 D93 -3.14113 0.00000 -0.00065 0.00122 0.00057 -3.14057 D94 0.00073 -0.00007 0.00020 -0.00233 -0.00214 -0.00141 D95 -0.00006 -0.00012 -0.00159 -0.00019 -0.00178 -0.00185 D96 -3.14139 -0.00019 -0.00075 -0.00374 -0.00449 3.13731 D97 3.13930 -0.00001 0.00047 -0.00113 -0.00066 3.13864 D98 -0.00256 0.00006 -0.00039 0.00245 0.00207 -0.00049 D99 -0.00167 -0.00005 0.00074 -0.00216 -0.00142 -0.00308 D100 3.13965 0.00002 -0.00012 0.00143 0.00131 3.14097 D101 -3.12961 -0.00004 0.00034 -0.00164 -0.00130 -3.13091 D102 0.02429 -0.00003 0.00214 -0.00425 -0.00212 0.02218 D103 0.00886 -0.00000 0.00091 -0.00143 -0.00052 0.00833 D104 -3.12042 0.00001 0.00270 -0.00404 -0.00134 -3.12176 D105 3.13167 0.00004 -0.00074 0.00229 0.00156 3.13323 D106 -0.00723 0.00003 -0.00232 0.00458 0.00226 -0.00496 D107 -0.00686 0.00000 -0.00130 0.00210 0.00080 -0.00606 D108 3.13743 -0.00001 -0.00288 0.00439 0.00151 3.13893 D109 -0.00471 -0.00001 0.00011 -0.00033 -0.00022 -0.00494 D110 -3.14053 0.00002 0.00076 -0.00091 -0.00015 -3.14068 D111 3.12476 -0.00002 -0.00168 0.00227 0.00059 3.12535 D112 -0.01106 0.00000 -0.00103 0.00169 0.00066 -0.01040 D113 0.00076 0.00000 0.00067 -0.00100 -0.00033 0.00043 D114 -3.13814 -0.00002 -0.00035 0.00011 -0.00023 -3.13838 D115 3.13962 0.00002 0.00227 -0.00330 -0.00103 3.13859 D116 0.00072 -0.00001 0.00125 -0.00218 -0.00093 -0.00021 D117 -0.00152 0.00001 -0.00074 0.00144 0.00070 -0.00082 D118 -3.14126 0.00004 0.00035 0.00027 0.00062 -3.14064 D119 3.13431 -0.00001 -0.00136 0.00198 0.00062 3.13493 D120 -0.00543 0.00002 -0.00028 0.00082 0.00054 -0.00489 D121 0.00349 -0.00001 0.00035 -0.00077 -0.00042 0.00306 D122 -3.13996 -0.00004 -0.00074 0.00040 -0.00034 -3.14031 D123 -3.14079 0.00001 0.00137 -0.00190 -0.00053 -3.14131 D124 -0.00105 -0.00001 0.00028 -0.00073 -0.00045 -0.00150 Item Value Threshold Converged? Maximum Force 0.002229 0.000002 NO RMS Force 0.000449 0.000001 NO Maximum Displacement 0.369015 0.000006 NO RMS Displacement 0.056304 0.000004 NO Predicted change in Energy=-2.721896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780054 -1.691393 2.598143 2 9 0 -3.571192 -0.935552 1.769251 3 9 0 -6.979283 -0.956086 -1.433227 4 8 0 -0.806745 0.259846 -1.248455 5 7 0 -2.151925 2.015805 0.723952 6 7 0 1.563486 -1.045653 0.248298 7 7 0 -1.875758 2.743480 -0.384267 8 7 0 -3.716059 3.541490 0.639346 9 7 0 8.652052 0.959526 -1.684393 10 6 0 -1.512477 -0.210362 -0.125486 11 6 0 -0.872923 -1.569166 0.297433 12 6 0 -1.385063 0.822588 1.022220 13 6 0 -2.993855 -0.426369 -0.471651 14 6 0 -0.820002 -2.554449 -0.875210 15 6 0 0.498254 -1.396839 0.900741 16 6 0 -3.949693 -0.774512 0.481090 17 6 0 -3.452989 -0.263515 -1.779498 18 6 0 2.671484 -0.980737 1.068805 19 6 0 -5.290363 -0.958869 0.192393 20 6 0 -4.788912 -0.439274 -2.122918 21 6 0 -3.254975 2.498308 1.312612 22 6 0 2.434942 -1.297621 2.377640 23 6 0 -5.685355 -0.784910 -1.124877 24 6 0 3.967274 -0.576887 0.488469 25 6 0 -2.841630 3.645471 -0.391946 26 6 0 5.163819 -0.722916 1.202391 27 6 0 4.007101 -0.032777 -0.802328 28 6 0 6.370744 -0.327618 0.649145 29 6 0 5.208144 0.363890 -1.367738 30 6 0 6.395108 0.218485 -0.640341 31 6 0 7.642335 0.628438 -1.218608 32 1 0 -1.520313 -1.984479 1.073547 33 1 0 -0.335700 1.101053 1.135099 34 1 0 -1.753556 0.422106 1.965352 35 1 0 -0.163703 -2.177220 -1.660287 36 1 0 -1.818018 -2.706980 -1.292454 37 1 0 -0.438881 -3.519175 -0.532789 38 1 0 -1.003823 1.207303 -1.343530 39 1 0 -2.732721 0.001590 -2.543329 40 1 0 -5.996176 -1.225192 0.968825 41 1 0 -5.132108 -0.311935 -3.142494 42 1 0 -3.670129 2.070227 2.213466 43 1 0 3.124107 -1.310178 3.209169 44 1 0 -2.909541 4.400007 -1.162487 45 1 0 5.161920 -1.158001 2.195261 46 1 0 3.083084 0.078351 -1.356285 47 1 0 7.291737 -0.445165 1.208546 48 1 0 5.229823 0.786679 -2.365822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.493518 0.000000 3 F 8.774960 4.676683 0.000000 4 O 4.595822 4.263530 6.293874 0.000000 5 N 5.084527 3.437656 6.065389 2.963662 0.000000 6 N 2.559788 5.356336 8.707149 3.092344 4.837670 7 N 5.967932 4.587746 6.390076 2.838670 1.354226 8 N 7.171819 4.619694 5.930630 4.774630 2.186639 9 N 9.345364 12.842378 15.750279 9.494653 11.119432 10 C 3.855815 2.890370 5.670296 1.407200 2.467035 11 C 2.835585 3.138211 6.376415 2.395711 3.830115 12 C 3.673060 2.903149 6.363033 2.409791 1.449416 13 C 5.026561 2.369436 4.133867 2.420282 2.846494 14 C 3.920360 4.145244 6.387713 2.838968 5.021808 15 C 1.745666 4.186584 7.845713 3.011091 4.324446 16 C 5.262422 1.352240 3.588314 3.733543 3.328186 17 C 6.254697 3.613755 3.610306 2.749276 3.627028 18 C 2.534051 6.282012 9.969858 4.359681 5.688889 19 C 6.570707 2.332932 2.344163 4.864580 4.356723 20 C 7.407402 4.108298 2.353825 4.136558 4.591926 21 C 5.957151 3.478492 5.774334 4.190896 1.340168 22 C 1.715323 6.047717 10.162036 5.107133 5.895152 23 C 7.515591 3.587248 1.341130 4.990754 4.873121 24 C 3.981359 7.654902 11.120423 5.148620 6.649970 25 C 7.109103 5.117500 6.275250 4.041883 2.092064 26 C 4.701432 8.755968 12.428023 6.528407 7.826212 27 C 4.972730 8.053481 11.043150 4.843323 6.667820 28 C 6.075713 10.023289 13.526065 7.447305 8.839293 29 C 6.289705 9.413076 12.258874 6.016972 7.827810 30 C 6.757533 10.318192 13.449261 7.227600 8.839877 31 C 8.187802 11.709678 14.708789 8.457169 10.080965 32 H 2.775245 2.406316 6.094412 3.307245 4.064901 33 H 3.344123 3.875348 7.413860 2.571156 2.074726 34 H 3.359536 2.277168 6.384197 3.354301 2.059041 35 H 4.388728 4.991438 6.927831 2.553898 5.217191 36 H 4.787290 3.947862 5.451981 3.134751 5.146075 37 H 3.824830 4.667533 7.082165 3.863742 5.928737 38 H 5.207825 4.568655 6.355659 0.972396 2.499259 39 H 6.452946 4.492172 4.492522 2.335118 3.881947 40 H 6.984935 2.570043 2.609362 5.835398 5.034114 41 H 8.355326 5.191396 2.597803 4.756372 5.408260 42 H 5.839683 3.040037 5.779917 4.843691 2.127571 43 H 2.452195 6.858625 11.124554 6.147111 6.713789 44 H 8.053609 6.123811 6.732297 4.644360 3.133219 45 H 4.432557 8.746326 12.673416 7.035227 8.107411 46 H 4.906469 7.421345 10.115691 3.895553 5.957048 47 H 6.773927 10.888439 14.522466 8.492309 9.771077 48 H 7.112119 9.875362 12.368072 6.161673 8.096150 6 7 8 9 10 6 N 0.000000 7 N 5.156168 0.000000 8 N 7.004884 2.251958 0.000000 9 N 7.616023 10.756747 12.846652 0.000000 10 C 3.209201 2.987327 4.417820 10.349709 0.000000 11 C 2.492503 4.479878 5.858253 10.052217 1.560204 12 C 3.575363 2.430805 3.601744 10.396547 1.549338 13 C 4.655233 3.362398 4.183276 11.790615 1.536545 14 C 3.036404 5.424361 6.916754 10.135216 2.556628 15 C 1.297587 4.942612 6.497372 8.872418 2.550276 16 C 5.524749 4.174484 4.325217 12.903495 2.574144 17 C 5.467057 3.671014 4.516422 12.167041 2.550326 18 C 1.380255 6.054636 7.838091 6.863812 4.418748 19 C 6.854626 5.069462 4.788677 14.198363 3.864419 20 C 6.807593 4.651806 4.962620 13.520668 3.844107 21 C 6.075359 2.200397 1.324430 12.374457 3.527225 22 C 2.314524 6.522328 8.017074 7.761912 4.798947 23 C 7.382364 5.245100 5.070340 14.453974 4.329180 24 C 2.460818 6.776985 8.718796 5.387860 5.526206 25 C 6.466962 1.321573 1.356098 11.873897 4.087187 26 C 3.738563 8.005562 9.866834 4.830311 6.826339 27 C 2.846224 6.518467 8.631397 4.830970 5.563757 28 C 4.877087 8.860269 10.803411 3.508062 7.922056 29 C 4.228702 7.537329 9.683333 3.509352 6.858550 30 C 5.072702 8.651497 10.719873 2.594799 7.935924 31 C 6.473546 9.785889 11.872278 1.160217 9.257920 32 H 3.327499 4.960359 5.962060 10.943053 2.141316 33 H 3.000278 2.716214 4.198611 9.420682 2.166493 34 H 4.013148 3.305211 3.916665 11.040205 2.197667 35 H 2.811819 5.364013 7.114154 9.357206 2.836077 36 H 4.070442 5.525907 6.810124 11.100417 2.772773 37 H 3.276871 6.427092 7.871898 10.199511 3.502391 38 H 3.768395 2.010048 4.091020 9.665067 1.937042 39 H 5.229464 3.593591 4.860789 11.457245 2.716594 40 H 7.596044 5.878696 5.294218 15.046035 4.725564 41 H 7.541007 5.248542 5.581791 13.919258 4.713213 42 H 6.400103 3.228197 2.155128 12.971627 3.915003 43 H 3.357419 7.371809 8.771005 7.723773 5.816135 44 H 7.187038 2.102004 2.152703 12.073928 4.927745 45 H 4.092922 8.450114 10.164870 5.631754 7.129618 46 H 2.479365 5.712954 7.886965 5.647790 4.766277 47 H 5.839137 9.836030 11.721305 3.491806 8.907804 48 H 4.861388 7.631835 9.831013 3.493691 7.174385 11 12 13 14 15 11 C 0.000000 12 C 2.551096 0.000000 13 C 2.528997 2.525818 0.000000 14 C 1.532538 3.914576 3.068749 0.000000 15 C 1.507914 2.913330 3.875577 2.496369 0.000000 16 C 3.183035 3.069344 1.393752 3.847426 4.510834 17 C 3.560211 3.647678 1.395632 3.605376 4.907180 18 C 3.674791 4.439563 5.897151 4.294908 2.219080 19 C 4.460635 4.371906 2.449175 4.865160 5.848218 20 C 4.740224 4.803163 2.439073 4.667225 6.165514 21 C 4.821732 2.527634 3.435915 6.020466 5.424807 22 C 3.917011 4.574373 6.192688 4.770253 2.437588 23 C 5.079126 5.068194 2.792746 5.183171 6.535641 24 C 4.944555 5.557961 7.028642 5.356154 3.588369 25 C 5.616359 3.477085 4.075464 6.539077 6.184719 26 C 6.162577 6.731189 8.332947 6.593713 4.723628 27 C 5.233030 5.756393 7.019804 5.446565 4.131963 28 C 7.357707 7.849503 9.431948 7.680447 5.974335 29 C 6.594610 7.027993 8.288563 6.715492 5.516270 30 C 7.543169 7.978729 9.412594 7.733185 6.305323 31 C 8.923983 9.303382 10.714434 9.047643 7.722129 32 H 1.092681 2.810792 2.643231 2.147779 2.109454 33 H 2.849625 1.091535 3.461280 4.199832 2.643835 34 H 2.742742 1.088886 2.863082 4.219028 3.084251 35 H 2.169191 4.205521 3.533850 1.090586 2.757906 36 H 2.171535 4.242996 2.693974 1.092426 3.448433 37 H 2.163376 4.707889 4.012116 1.092338 2.727185 38 H 3.227797 2.426957 2.718323 3.795245 3.751605 39 H 3.741129 3.899148 2.131476 3.602006 4.925080 40 H 5.178495 5.045654 3.424474 5.653332 6.497055 41 H 5.617328 5.715971 3.423247 5.363180 7.016105 42 H 4.974005 2.863075 3.728296 6.249062 5.578459 43 H 4.951922 5.446471 7.194373 5.812603 3.497349 44 H 6.473810 4.460371 4.876297 7.267267 7.033733 45 H 6.339569 6.939866 8.611874 6.867404 4.845885 46 H 4.593374 5.116200 6.161697 4.732562 3.735197 47 H 8.291875 8.770905 10.421940 8.636633 6.866720 48 H 7.063034 7.432148 8.525740 7.070038 6.150279 16 17 18 19 20 16 C 0.000000 17 C 2.370252 0.000000 18 C 6.650407 6.792378 0.000000 19 C 1.383738 2.783490 8.009968 0.000000 20 C 2.756362 1.390511 8.132514 2.425303 0.000000 21 C 3.447522 4.150665 6.876489 4.165305 4.773386 22 C 6.680876 7.281408 1.367266 8.035571 8.554288 23 C 2.364691 2.384081 8.642184 1.386175 1.385338 24 C 7.919437 7.765448 1.476129 9.270244 9.138330 25 C 4.639638 4.192759 7.343706 5.247637 4.844927 26 C 9.142157 9.129736 2.509193 10.505508 10.497380 27 C 8.093695 7.527353 2.486692 9.396274 8.903878 28 C 10.331475 10.119690 3.779842 11.687109 11.499336 29 C 9.411700 8.693584 3.765556 10.695904 10.057659 30 C 10.452682 9.925473 4.269039 11.774118 11.301017 31 C 11.799676 11.145240 5.703601 13.105920 12.509744 32 H 2.777933 3.851859 4.310300 4.005194 4.825845 33 H 4.123884 4.480448 3.658059 5.447996 5.728733 34 H 2.908254 4.169179 4.727869 4.190403 5.164234 35 H 4.570208 3.807345 4.113125 5.585646 4.962564 36 H 3.379931 2.980078 5.358273 4.161471 3.828625 37 H 4.570222 4.608519 4.322400 5.533347 5.562110 38 H 3.991863 2.889945 4.910678 5.042398 4.200662 39 H 3.351189 1.082822 6.574032 3.866289 2.144535 40 H 2.151533 3.865994 8.671683 1.082565 3.410869 41 H 3.839589 2.163225 8.892602 3.400741 1.083298 42 H 3.342427 4.630039 7.129845 3.985639 5.133566 43 H 7.600525 8.321086 2.212364 8.945817 9.581518 44 H 5.528012 4.735449 8.067151 6.018435 5.279499 45 H 9.279382 9.529714 2.739087 10.644310 10.871168 46 H 7.318693 6.558676 2.678085 8.578394 7.926158 47 H 11.269756 11.153947 4.653290 12.633515 12.531591 48 H 9.736824 8.765723 4.633089 10.966572 10.096386 21 22 23 24 25 21 C 0.000000 22 C 6.922320 0.000000 23 C 4.756850 8.858314 0.000000 24 C 7.892839 2.537019 9.788739 0.000000 25 C 2.095795 7.742543 5.315284 8.060063 0.000000 26 C 9.014684 3.026262 11.096153 1.400974 9.258073 27 C 7.976033 3.766126 9.726945 1.401356 7.784795 28 C 10.053880 4.406715 12.194499 2.421697 10.086482 29 C 9.130411 4.947638 10.956599 2.422875 8.747560 30 C 10.106222 5.204777 12.131743 2.793064 9.855113 31 C 11.342612 6.615107 13.402748 4.227646 10.940721 32 H 4.812648 4.220957 4.860001 5.695371 5.965726 33 H 3.241296 3.869625 6.105994 4.663603 3.884020 34 H 2.644039 4.546533 5.144458 5.992251 4.138942 35 H 6.344655 4.881752 5.719601 4.923738 6.533277 36 H 5.995518 5.791680 4.321890 6.417055 6.497102 37 H 6.895360 4.654542 5.945777 5.395761 7.558121 38 H 3.713417 5.652155 5.092491 5.590292 3.198079 39 H 4.623271 7.253180 3.368774 7.376745 4.232987 40 H 4.636467 8.548319 2.161954 9.996069 5.960388 41 H 5.591875 9.418264 2.144893 9.800655 5.335997 42 H 1.080344 6.974328 4.832958 8.265153 3.155309 43 H 7.667735 1.080067 9.831911 2.941233 8.550818 44 H 3.140367 8.576653 5.881320 8.647874 1.080588 45 H 9.219098 2.736633 11.350149 2.162870 9.686268 46 H 7.290418 4.031821 8.813869 2.148080 6.982587 47 H 10.950251 5.067733 13.189588 3.404103 11.044456 48 H 9.404910 5.886943 11.097340 3.405924 8.787333 26 27 28 29 30 26 C 0.000000 27 C 2.415199 0.000000 28 C 1.385283 2.789356 0.000000 29 C 2.790820 1.385474 2.428505 0.000000 30 C 2.407897 2.406647 1.400569 1.399690 0.000000 31 C 3.718929 3.718255 2.453464 2.453061 1.434583 32 H 6.803365 6.154702 8.074286 7.533051 8.393114 33 H 5.794488 4.888672 6.874128 6.127137 7.016758 34 H 7.052890 6.407195 8.264305 7.718688 8.557560 35 H 6.220323 4.767635 7.173110 5.949754 7.056749 36 H 7.675078 6.428344 8.745684 7.668303 8.742943 37 H 6.497705 5.656358 7.612752 6.903929 7.790063 38 H 6.946025 5.190382 7.791725 6.269009 7.497761 39 H 8.769873 6.961140 9.652633 8.035584 9.326611 40 H 11.173734 10.228607 12.403570 11.555151 12.578456 41 H 11.182712 9.438191 12.111662 10.513197 11.807575 42 H 9.320008 8.512197 10.441067 9.724214 10.624602 43 H 2.921037 4.301573 4.249682 5.300358 5.277782 44 H 9.849677 8.223092 10.571478 9.068031 10.214415 45 H 1.084017 3.403714 2.131025 3.874694 3.384687 46 H 3.393863 1.083063 3.872372 2.144189 3.391419 47 H 2.145977 3.873307 1.083963 3.410743 2.159342 48 H 3.874968 2.147340 3.410774 1.084155 2.158245 31 32 33 34 35 31 C 0.000000 32 H 9.799767 0.000000 33 H 8.331407 3.305693 0.000000 34 H 9.922849 2.577086 1.777810 0.000000 35 H 8.306686 3.058004 4.311710 4.735967 0.000000 36 H 10.031388 2.491706 4.753041 4.517592 1.775586 37 H 9.109286 2.470850 4.913146 4.847966 1.774210 38 H 8.666415 4.036892 2.569295 3.482432 3.501589 39 H 10.478053 4.300720 4.526076 4.632904 3.482359 40 H 13.936635 4.541017 6.122096 4.659022 6.468101 41 H 12.952684 5.798057 6.580264 6.167943 5.510106 42 H 11.909229 4.728823 3.636013 2.539905 6.733631 43 H 6.616481 5.156181 4.699580 5.323484 5.939112 44 H 11.205801 6.905901 4.773538 5.190702 7.144743 45 H 4.582393 6.825947 6.037473 7.097422 6.653294 46 H 4.594379 5.599162 4.352125 5.877459 3.965053 47 H 2.677054 8.946505 7.782929 9.118237 8.173971 48 H 2.676071 8.066779 6.582577 8.225543 6.194562 36 37 38 39 40 36 H 0.000000 37 H 1.771658 0.000000 38 H 3.998391 4.828670 0.000000 39 H 3.120532 4.658300 2.425355 0.000000 40 H 4.976554 6.196832 6.015613 4.948774 0.000000 41 H 4.487992 6.254864 4.752587 2.492861 4.299256 42 H 6.208341 7.016003 4.528360 5.271157 4.221305 43 H 6.829368 5.619323 6.641127 8.313506 9.391801 44 H 7.191494 8.319503 3.722620 4.613466 6.761115 45 H 7.955063 6.662309 7.492268 9.280314 11.225496 46 H 5.637636 5.101429 4.239989 5.936206 9.462469 47 H 9.713828 8.499661 8.835161 10.712885 13.312947 48 H 7.939133 7.350823 6.330904 8.003123 11.882363 41 42 43 44 45 41 H 0.000000 42 H 6.041390 0.000000 43 H 10.464472 7.653770 0.000000 44 H 5.573386 4.171742 9.387358 0.000000 45 H 11.626455 9.403556 2.281195 10.359267 0.000000 46 H 8.416189 7.894085 4.772112 7.390929 4.296929 47 H 13.164392 11.291571 4.703178 11.539653 2.453133 48 H 10.448913 10.090912 6.317545 8.986290 4.958817 46 47 48 46 H 0.000000 47 H 4.956328 0.000000 48 H 2.475759 4.306395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843445 0.0623627 0.0595354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7531427797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.7109694716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.003615 0.011742 0.003997 Rot= 1.000000 -0.000449 -0.000102 0.000632 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3414 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3624 234. Error on total polarization charges = 0.01014 SCF Done: E(RwB97XD) = -1794.99547454 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 -0.000380579 -0.000058425 0.000045523 2 9 -0.000125599 -0.000686184 0.000219485 3 9 0.000103484 -0.000053462 0.000076340 4 8 -0.000021041 -0.000335925 0.000415252 5 7 0.000723432 0.000958541 -0.000788266 6 7 0.000394596 0.000287906 0.000220366 7 7 0.001096711 -0.001265530 -0.000603022 8 7 -0.000926139 0.000382470 0.000598911 9 7 -0.000507871 -0.000115984 0.000155904 10 6 -0.000084278 -0.000072888 0.000157812 11 6 -0.000115373 0.000819683 -0.000807631 12 6 0.000596016 0.000168848 -0.000129125 13 6 -0.000116975 0.000361240 -0.000473141 14 6 0.000132462 0.000157647 0.000085159 15 6 0.000563322 0.000165157 -0.000003158 16 6 0.000090768 -0.000105326 -0.000338104 17 6 0.000343699 -0.000362392 0.000460793 18 6 -0.000384617 -0.000146357 -0.000753249 19 6 -0.000192230 0.000000749 -0.000262124 20 6 -0.000197950 -0.000136218 0.000235553 21 6 -0.000005524 0.001550800 -0.001564969 22 6 -0.000159298 0.000028726 0.000182794 23 6 -0.000049760 0.000129927 -0.000061223 24 6 -0.000055202 0.000173060 -0.000383101 25 6 -0.000347558 -0.001662059 0.002357405 26 6 -0.000341048 0.000183702 -0.000513938 27 6 -0.000339972 -0.000425910 0.000936884 28 6 -0.000302973 0.000236592 -0.000616610 29 6 0.000406647 -0.000167937 0.000659698 30 6 0.000019142 -0.000021457 0.000128301 31 6 0.001024002 0.000189941 -0.000269972 32 1 -0.000686838 -0.000103008 0.000479075 33 1 0.000156545 -0.000077277 -0.000159708 34 1 0.000236830 0.000087629 -0.000141330 35 1 0.000057224 0.000167365 0.000047131 36 1 -0.000046829 0.000024818 0.000027129 37 1 0.000128493 -0.000073936 -0.000021425 38 1 -0.000402943 -0.000247395 0.000217259 39 1 0.000308810 0.000121593 0.000081129 40 1 0.000031975 0.000039394 -0.000103399 41 1 0.000005536 0.000002208 0.000153945 42 1 -0.000222328 0.000113525 -0.000129432 43 1 -0.000161942 0.000068565 -0.000069916 44 1 -0.000051839 -0.000100263 0.000238289 45 1 -0.000046280 -0.000115728 0.000073164 46 1 -0.000404705 -0.000138506 0.000043503 47 1 0.000106654 0.000086877 -0.000207676 48 1 0.000151344 -0.000034799 0.000103715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357405 RMS 0.000468124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923311 RMS 0.000423763 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= -1.03D-04 DEPred=-2.72D-04 R= 3.79D-01 Trust test= 3.79D-01 RLast= 2.11D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00679 0.00706 Eigenvalues --- 0.01047 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01614 0.01691 0.01702 0.01727 0.01791 Eigenvalues --- 0.01999 0.02093 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02275 Eigenvalues --- 0.02279 0.02289 0.02291 0.02379 0.02472 Eigenvalues --- 0.02518 0.02564 0.02595 0.03743 0.04602 Eigenvalues --- 0.04815 0.05180 0.05395 0.05597 0.05675 Eigenvalues --- 0.05840 0.06435 0.07027 0.09154 0.12614 Eigenvalues --- 0.13860 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 0.16124 0.16840 Eigenvalues --- 0.17035 0.18294 0.20076 0.21501 0.22000 Eigenvalues --- 0.22256 0.22529 0.23323 0.23635 0.23853 Eigenvalues --- 0.23917 0.24400 0.24629 0.24692 0.24848 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26003 0.26306 0.27963 0.28897 0.29185 Eigenvalues --- 0.29693 0.30285 0.32034 0.32670 0.34490 Eigenvalues --- 0.34501 0.34530 0.34596 0.34777 0.35060 Eigenvalues --- 0.35171 0.35383 0.35483 0.35492 0.35572 Eigenvalues --- 0.35627 0.35666 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38331 0.40162 0.41942 0.42517 Eigenvalues --- 0.42870 0.43126 0.44474 0.45714 0.46114 Eigenvalues --- 0.46795 0.47007 0.47272 0.47477 0.47767 Eigenvalues --- 0.47837 0.48227 0.48442 0.49786 0.51816 Eigenvalues --- 0.52774 0.52984 0.55192 0.56101 0.59691 Eigenvalues --- 0.61268 0.65050 1.28019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.10288495D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29220 0.32638 0.38142 Iteration 1 RMS(Cart)= 0.03225097 RMS(Int)= 0.00019442 Iteration 2 RMS(Cart)= 0.00036407 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29883 -0.00019 0.00263 -0.00325 -0.00063 3.29820 R2 3.24149 0.00002 0.00247 -0.00268 -0.00020 3.24129 R3 2.55536 0.00026 0.00265 -0.00275 -0.00010 2.55527 R4 2.53437 -0.00011 -0.00346 0.00376 0.00030 2.53467 R5 2.65922 -0.00091 -0.00370 0.00298 -0.00073 2.65850 R6 1.83756 -0.00018 -0.00027 0.00024 -0.00002 1.83754 R7 2.55912 -0.00153 -0.00140 0.00005 -0.00135 2.55777 R8 2.73900 -0.00017 -0.00193 0.00217 0.00024 2.73924 R9 2.53255 0.00073 0.00267 -0.00216 0.00051 2.53306 R10 2.45208 -0.00041 -0.00294 0.00292 -0.00002 2.45206 R11 2.60830 -0.00099 -0.00195 0.00101 -0.00094 2.60736 R12 2.49741 0.00046 0.00072 -0.00033 0.00039 2.49780 R13 2.50281 -0.00156 -0.00416 0.00318 -0.00098 2.50183 R14 2.56265 -0.00061 -0.00168 0.00108 -0.00060 2.56206 R15 2.19249 -0.00054 -0.00082 0.00069 -0.00013 2.19236 R16 2.94836 -0.00154 -0.00033 -0.00279 -0.00313 2.94523 R17 2.92782 -0.00006 -0.00024 -0.00023 -0.00047 2.92735 R18 2.90365 -0.00009 -0.00080 0.00089 0.00008 2.90373 R19 2.89608 -0.00028 -0.00058 0.00017 -0.00041 2.89567 R20 2.84954 -0.00045 -0.00114 0.00034 -0.00079 2.84875 R21 2.06487 0.00079 0.00191 -0.00124 0.00067 2.06553 R22 2.06270 0.00011 0.00036 -0.00020 0.00016 2.06286 R23 2.05770 -0.00024 0.00026 -0.00034 -0.00008 2.05762 R24 2.63381 0.00025 -0.00091 0.00134 0.00043 2.63424 R25 2.63736 -0.00076 -0.00096 0.00028 -0.00068 2.63668 R26 2.06091 0.00006 -0.00034 0.00053 0.00019 2.06110 R27 2.06439 0.00003 0.00026 -0.00027 -0.00001 2.06438 R28 2.06422 0.00011 0.00026 -0.00012 0.00014 2.06436 R29 2.61489 0.00018 -0.00030 0.00057 0.00027 2.61515 R30 2.62768 0.00010 -0.00049 0.00064 0.00016 2.62784 R31 2.04624 0.00018 0.00038 -0.00024 0.00014 2.04637 R32 2.58376 0.00032 0.00001 0.00036 0.00037 2.58413 R33 2.78948 -0.00035 -0.00052 0.00001 -0.00051 2.78897 R34 2.61949 -0.00033 0.00024 -0.00067 -0.00043 2.61906 R35 2.04575 -0.00010 -0.00021 0.00007 -0.00014 2.04561 R36 2.61791 -0.00032 0.00004 -0.00044 -0.00040 2.61751 R37 2.04714 -0.00015 -0.00017 -0.00004 -0.00021 2.04693 R38 2.04155 -0.00007 0.00021 -0.00037 -0.00015 2.04140 R39 2.04103 -0.00016 -0.00033 0.00012 -0.00021 2.04082 R40 2.64746 -0.00038 -0.00162 0.00135 -0.00026 2.64719 R41 2.64818 -0.00117 -0.00162 0.00036 -0.00126 2.64692 R42 2.04202 -0.00023 -0.00036 0.00002 -0.00034 2.04167 R43 2.61781 0.00033 0.00014 0.00024 0.00038 2.61818 R44 2.04850 0.00012 0.00084 -0.00076 0.00007 2.04857 R45 2.61817 0.00051 0.00039 0.00016 0.00055 2.61872 R46 2.04669 0.00031 0.00073 -0.00032 0.00040 2.04710 R47 2.64669 -0.00074 -0.00135 0.00062 -0.00073 2.64596 R48 2.04839 -0.00003 0.00022 -0.00029 -0.00007 2.04833 R49 2.64503 -0.00035 -0.00094 0.00063 -0.00031 2.64472 R50 2.04876 -0.00011 0.00013 -0.00032 -0.00019 2.04857 R51 2.71097 0.00051 0.00143 -0.00088 0.00055 2.71152 A1 1.56281 -0.00047 -0.00204 0.00138 -0.00066 1.56215 A2 1.87754 -0.00077 0.00010 -0.00226 -0.00215 1.87539 A3 2.09770 -0.00057 -0.00139 0.00067 -0.00071 2.09699 A4 1.91117 0.00025 -0.00094 0.00124 0.00030 1.91147 A5 2.26722 0.00031 0.00208 -0.00199 0.00009 2.26731 A6 1.95285 -0.00016 0.00146 -0.00225 -0.00079 1.95206 A7 1.79512 -0.00150 -0.00233 -0.00070 -0.00303 1.79210 A8 1.79517 -0.00161 -0.00235 -0.00174 -0.00408 1.79109 A9 1.87732 0.00052 0.00014 -0.00234 -0.00220 1.87512 A10 1.90406 -0.00066 -0.00157 -0.00071 -0.00229 1.90177 A11 1.92911 -0.00039 -0.00047 0.00038 -0.00009 1.92903 A12 1.92424 -0.00043 0.00046 -0.00122 -0.00077 1.92348 A13 1.91116 -0.00056 -0.00315 0.00437 0.00122 1.91239 A14 1.91760 0.00149 0.00448 -0.00053 0.00395 1.92155 A15 1.94622 0.00025 -0.00238 0.00259 0.00023 1.94644 A16 1.96240 -0.00044 -0.00252 0.00003 -0.00248 1.95992 A17 1.85531 -0.00007 0.00015 0.00020 0.00035 1.85566 A18 1.92646 0.00003 -0.00111 0.00061 -0.00049 1.92597 A19 1.89608 0.00008 0.00440 -0.00250 0.00190 1.89798 A20 1.87340 0.00016 0.00195 -0.00123 0.00072 1.87412 A21 1.93147 0.00002 0.00132 -0.00141 -0.00009 1.93139 A22 1.89642 -0.00004 0.00013 -0.00034 -0.00021 1.89621 A23 1.87756 0.00013 0.00199 -0.00110 0.00089 1.87845 A24 1.90260 -0.00031 -0.00459 0.00325 -0.00134 1.90126 A25 1.94828 0.00019 0.00005 0.00081 0.00087 1.94914 A26 1.90667 0.00001 0.00119 -0.00132 -0.00012 1.90655 A27 2.14396 0.00128 0.00264 -0.00095 0.00170 2.14566 A28 2.10817 -0.00123 -0.00258 0.00105 -0.00152 2.10665 A29 2.03098 -0.00005 -0.00001 -0.00014 -0.00014 2.03084 A30 1.92753 -0.00027 -0.00502 0.00458 -0.00044 1.92709 A31 1.92887 -0.00003 0.00011 -0.00011 -0.00000 1.92887 A32 1.91770 0.00010 0.00131 -0.00101 0.00030 1.91800 A33 1.89983 0.00012 0.00148 -0.00148 0.00001 1.89984 A34 1.89777 0.00005 0.00086 -0.00101 -0.00015 1.89763 A35 1.89143 0.00003 0.00137 -0.00109 0.00028 1.89171 A36 1.98456 0.00053 0.00056 0.00049 0.00106 1.98562 A37 2.11360 -0.00022 0.00139 -0.00209 -0.00069 2.11291 A38 2.18493 -0.00030 -0.00190 0.00154 -0.00034 2.18459 A39 2.08171 0.00049 0.00028 0.00062 0.00090 2.08261 A40 2.04213 -0.00033 -0.00023 -0.00041 -0.00063 2.04150 A41 2.15930 -0.00016 -0.00003 -0.00021 -0.00024 2.15906 A42 2.13265 0.00012 -0.00027 0.00050 0.00023 2.13287 A43 2.06097 -0.00035 -0.00410 0.00387 -0.00022 2.06075 A44 2.08954 0.00023 0.00437 -0.00437 -0.00000 2.08954 A45 2.00344 0.00007 -0.00064 0.00085 0.00021 2.00366 A46 2.07583 -0.00071 -0.00313 0.00183 -0.00130 2.07453 A47 2.20386 0.00065 0.00375 -0.00269 0.00106 2.20492 A48 2.04612 0.00011 0.00100 -0.00082 0.00018 2.04630 A49 2.11161 -0.00001 0.00063 -0.00068 -0.00005 2.11155 A50 2.12546 -0.00010 -0.00163 0.00150 -0.00013 2.12533 A51 2.06610 0.00010 0.00138 -0.00135 0.00003 2.06613 A52 2.11994 -0.00001 0.00112 -0.00120 -0.00009 2.11986 A53 2.09714 -0.00009 -0.00249 0.00255 0.00006 2.09720 A54 1.92499 0.00094 0.00222 0.00008 0.00230 1.92729 A55 2.14111 -0.00022 -0.00056 0.00031 -0.00024 2.14086 A56 2.21706 -0.00072 -0.00164 -0.00043 -0.00207 2.21499 A57 1.92108 0.00004 0.00065 -0.00048 0.00018 1.92126 A58 2.11059 -0.00008 0.00126 -0.00176 -0.00050 2.11009 A59 2.25144 0.00004 -0.00192 0.00225 0.00033 2.25176 A60 2.06848 -0.00002 0.00067 -0.00077 -0.00009 2.06839 A61 2.08349 0.00014 0.00141 -0.00125 0.00015 2.08364 A62 2.13121 -0.00012 -0.00208 0.00202 -0.00006 2.13115 A63 2.11867 0.00077 0.00297 -0.00150 0.00147 2.12015 A64 2.08668 -0.00064 -0.00298 0.00186 -0.00111 2.08557 A65 2.07783 -0.00014 0.00000 -0.00036 -0.00035 2.07747 A66 1.99820 0.00192 0.00338 0.00109 0.00446 2.00266 A67 2.12545 -0.00085 -0.00101 -0.00093 -0.00194 2.12351 A68 2.15952 -0.00107 -0.00237 -0.00015 -0.00252 2.15700 A69 2.10698 0.00013 0.00022 0.00003 0.00025 2.10722 A70 2.10259 -0.00012 -0.00138 0.00122 -0.00016 2.10243 A71 2.07356 -0.00001 0.00115 -0.00124 -0.00009 2.07347 A72 2.10796 -0.00006 -0.00152 0.00149 -0.00002 2.10794 A73 2.07912 -0.00027 -0.00326 0.00268 -0.00057 2.07855 A74 2.09610 0.00033 0.00477 -0.00418 0.00059 2.09669 A75 2.08762 0.00022 0.00145 -0.00109 0.00037 2.08798 A76 2.09810 0.00014 0.00210 -0.00174 0.00036 2.09847 A77 2.09745 -0.00036 -0.00355 0.00283 -0.00073 2.09672 A78 2.08668 0.00042 0.00298 -0.00230 0.00069 2.08737 A79 2.09981 -0.00005 0.00056 -0.00059 -0.00004 2.09978 A80 2.09668 -0.00037 -0.00354 0.00289 -0.00065 2.09604 A81 2.09927 -0.00057 -0.00315 0.00223 -0.00092 2.09835 A82 2.09170 0.00019 0.00082 -0.00046 0.00037 2.09207 A83 2.09220 0.00038 0.00233 -0.00177 0.00056 2.09276 A84 3.13971 0.00017 0.00137 0.00200 0.00337 3.14308 A85 3.14139 -0.00003 -0.00047 0.00004 -0.00043 3.14097 D1 0.00701 0.00000 -0.00023 0.00032 0.00009 0.00710 D2 3.13425 0.00009 0.00725 -0.00412 0.00312 3.13737 D3 -0.00420 -0.00005 -0.00043 -0.00144 -0.00187 -0.00607 D4 3.12513 -0.00005 -0.00093 -0.00047 -0.00140 3.12373 D5 -2.83699 -0.00015 0.00734 -0.00701 0.00033 -2.83666 D6 -0.74978 -0.00073 0.00710 -0.01022 -0.00312 -0.75291 D7 1.36052 0.00045 0.01134 -0.01110 0.00024 1.36076 D8 3.03455 0.00007 -0.00052 0.00171 0.00119 3.03574 D9 0.00843 0.00012 0.00125 0.00249 0.00374 0.01217 D10 -1.04108 0.00037 0.00120 0.00632 0.00753 -1.03355 D11 1.04734 -0.00003 -0.00355 0.00925 0.00570 1.05303 D12 3.10954 0.00003 -0.00096 0.00690 0.00593 3.11547 D13 1.95847 0.00028 -0.00129 0.00567 0.00438 1.96284 D14 -2.23630 -0.00011 -0.00604 0.00859 0.00255 -2.23375 D15 -0.17410 -0.00005 -0.00345 0.00624 0.00279 -0.17131 D16 -0.01480 -0.00013 -0.00112 -0.00265 -0.00377 -0.01856 D17 3.13490 -0.00014 -0.00495 0.00257 -0.00238 3.13252 D18 -3.02621 0.00000 0.00123 -0.00204 -0.00082 -3.02702 D19 0.12350 -0.00001 -0.00261 0.00318 0.00057 0.12407 D20 -0.00769 0.00005 0.00081 0.00091 0.00172 -0.00597 D21 -3.13424 -0.00005 -0.00703 0.00560 -0.00145 -3.13569 D22 0.00441 -0.00009 -0.00118 -0.00210 -0.00328 0.00112 D23 -3.12717 -0.00002 0.00044 -0.00086 -0.00042 -3.12758 D24 0.00047 -0.00009 -0.00109 -0.00157 -0.00266 -0.00219 D25 3.13645 -0.00006 -0.00164 0.00030 -0.00135 3.13511 D26 0.01398 0.00005 0.00040 0.00154 0.00193 0.01592 D27 -3.13616 0.00007 0.00444 -0.00396 0.00049 -3.13567 D28 -0.00899 0.00003 0.00046 0.00008 0.00054 -0.00845 D29 3.13834 -0.00001 0.00102 -0.00183 -0.00081 3.13753 D30 -0.93915 0.00014 0.01839 0.00776 0.02615 -0.91299 D31 1.23532 0.00003 0.01321 0.01058 0.02379 1.25912 D32 -3.00281 -0.00005 0.01430 0.00923 0.02353 -2.97927 D33 -3.01345 0.00087 0.01994 0.01070 0.03064 -2.98281 D34 -0.83898 0.00076 0.01476 0.01353 0.02828 -0.81069 D35 1.20608 0.00068 0.01585 0.01217 0.02802 1.23410 D36 1.15793 -0.00035 0.01612 0.00932 0.02544 1.18337 D37 -2.95078 -0.00045 0.01094 0.01215 0.02308 -2.92770 D38 -0.90573 -0.00054 0.01203 0.01080 0.02282 -0.88290 D39 1.23734 -0.00023 -0.00932 0.00837 -0.00095 1.23639 D40 -0.84736 -0.00000 -0.00740 0.00761 0.00021 -0.84716 D41 -2.95523 0.00008 -0.00588 0.00657 0.00070 -2.95453 D42 -2.98794 -0.00025 -0.00982 0.00438 -0.00544 -2.99338 D43 1.21054 -0.00002 -0.00790 0.00361 -0.00428 1.20626 D44 -0.89733 0.00006 -0.00638 0.00258 -0.00379 -0.90112 D45 -0.87999 -0.00026 -0.01054 0.00869 -0.00185 -0.88184 D46 -2.96469 -0.00003 -0.00862 0.00793 -0.00070 -2.96539 D47 1.21063 0.00005 -0.00710 0.00689 -0.00021 1.21042 D48 -3.03951 -0.00051 -0.03074 -0.00408 -0.03482 -3.07433 D49 0.08860 -0.00023 -0.02151 -0.00821 -0.02972 0.05888 D50 1.17854 -0.00057 -0.02870 -0.00413 -0.03283 1.14572 D51 -1.97653 -0.00028 -0.01947 -0.00826 -0.02773 -2.00426 D52 -0.93728 -0.00062 -0.03009 -0.00507 -0.03517 -0.97245 D53 2.19083 -0.00034 -0.02087 -0.00920 -0.03007 2.16076 D54 1.12265 -0.00018 -0.00162 -0.00458 -0.00620 1.11644 D55 -0.98060 -0.00014 -0.00028 -0.00565 -0.00593 -0.98653 D56 -3.06706 -0.00023 -0.00288 -0.00359 -0.00647 -3.07353 D57 -1.07183 0.00018 0.00423 -0.00699 -0.00277 -1.07459 D58 3.10811 0.00023 0.00557 -0.00806 -0.00249 3.10562 D59 1.02165 0.00014 0.00297 -0.00600 -0.00303 1.01862 D60 -3.12150 -0.00008 -0.00012 -0.00436 -0.00448 -3.12598 D61 1.05844 -0.00003 0.00122 -0.00543 -0.00421 1.05423 D62 -1.02802 -0.00012 -0.00138 -0.00337 -0.00475 -1.03277 D63 1.93180 -0.00017 -0.00359 -0.00044 -0.00403 1.92777 D64 -1.22587 -0.00006 0.00479 -0.00543 -0.00063 -1.22650 D65 -2.16607 -0.00015 -0.00940 0.00345 -0.00595 -2.17202 D66 0.95944 -0.00004 -0.00101 -0.00154 -0.00255 0.95689 D67 -0.10245 0.00006 -0.00357 0.00006 -0.00352 -0.10597 D68 3.02306 0.00017 0.00481 -0.00493 -0.00012 3.02294 D69 -0.00269 -0.00023 0.00083 -0.00218 -0.00136 -0.00405 D70 3.12855 0.00009 0.00494 -0.00314 0.00179 3.13035 D71 -3.13135 -0.00050 -0.00801 0.00177 -0.00624 -3.13760 D72 -0.00011 -0.00018 -0.00390 0.00081 -0.00308 -0.00320 D73 -3.13088 -0.00008 -0.00486 0.00363 -0.00125 -3.13213 D74 0.01854 -0.00018 -0.00588 0.00386 -0.00203 0.01651 D75 -0.00193 0.00020 0.00379 -0.00025 0.00354 0.00161 D76 -3.13570 0.00009 0.00277 -0.00002 0.00276 -3.13294 D77 3.13319 0.00035 0.00532 -0.00156 0.00376 3.13695 D78 -0.00556 0.00028 0.00422 -0.00141 0.00281 -0.00275 D79 0.00173 0.00004 0.00129 -0.00063 0.00066 0.00239 D80 -3.13701 -0.00004 0.00019 -0.00048 -0.00029 -3.13730 D81 0.00224 -0.00009 -0.00116 -0.00045 -0.00161 0.00063 D82 -3.13922 -0.00008 -0.00186 0.00079 -0.00107 -3.14028 D83 3.13588 0.00002 -0.00015 -0.00065 -0.00082 3.13506 D84 -0.00558 0.00003 -0.00086 0.00059 -0.00027 -0.00585 D85 0.00092 0.00009 0.00100 0.00229 0.00329 0.00421 D86 -3.12713 0.00010 0.00152 0.00125 0.00277 -3.12435 D87 3.13164 -0.00000 -0.00083 0.00098 0.00015 3.13179 D88 0.00358 0.00000 -0.00031 -0.00006 -0.00036 0.00322 D89 -2.93792 -0.00002 -0.00294 0.00265 -0.00029 -2.93821 D90 0.20603 -0.00005 -0.00272 0.00136 -0.00136 0.20467 D91 0.21496 0.00008 -0.00107 0.00401 0.00295 0.21791 D92 -2.92427 0.00005 -0.00085 0.00273 0.00188 -2.92239 D93 -3.14057 -0.00004 -0.00078 -0.00004 -0.00082 -3.14139 D94 -0.00141 0.00009 0.00163 -0.00014 0.00149 0.00008 D95 -0.00185 0.00004 0.00033 -0.00019 0.00014 -0.00171 D96 3.13731 0.00017 0.00274 -0.00029 0.00245 3.13976 D97 3.13864 0.00007 0.00074 0.00056 0.00130 3.13994 D98 -0.00049 -0.00007 -0.00169 0.00066 -0.00103 -0.00152 D99 -0.00308 0.00006 0.00143 -0.00067 0.00076 -0.00232 D100 3.14097 -0.00007 -0.00100 -0.00057 -0.00157 3.13940 D101 -3.13091 -0.00001 0.00112 -0.00183 -0.00071 -3.13162 D102 0.02218 0.00002 0.00274 -0.00280 -0.00006 0.02212 D103 0.00833 0.00002 0.00090 -0.00055 0.00035 0.00868 D104 -3.12176 0.00005 0.00252 -0.00152 0.00101 -3.12076 D105 3.13323 0.00001 -0.00153 0.00213 0.00060 3.13383 D106 -0.00496 -0.00002 -0.00295 0.00307 0.00012 -0.00485 D107 -0.00606 -0.00002 -0.00132 0.00088 -0.00044 -0.00650 D108 3.13893 -0.00005 -0.00274 0.00182 -0.00093 3.13801 D109 -0.00494 -0.00000 0.00022 -0.00036 -0.00014 -0.00508 D110 -3.14068 0.00002 0.00055 -0.00015 0.00040 -3.14028 D111 3.12535 -0.00004 -0.00140 0.00061 -0.00079 3.12456 D112 -0.01040 -0.00001 -0.00107 0.00082 -0.00025 -0.01065 D113 0.00043 0.00002 0.00063 -0.00030 0.00033 0.00076 D114 -3.13838 -0.00001 -0.00004 -0.00035 -0.00038 -3.13876 D115 3.13859 0.00004 0.00206 -0.00123 0.00082 3.13941 D116 -0.00021 0.00001 0.00139 -0.00128 0.00010 -0.00011 D117 -0.00082 -0.00000 -0.00093 0.00095 0.00002 -0.00080 D118 -3.14064 0.00003 -0.00024 0.00105 0.00082 -3.13982 D119 3.13493 -0.00002 -0.00123 0.00072 -0.00051 3.13441 D120 -0.00489 0.00001 -0.00054 0.00083 0.00028 -0.00461 D121 0.00306 -0.00000 0.00051 -0.00062 -0.00012 0.00295 D122 -3.14031 -0.00003 -0.00019 -0.00072 -0.00091 -3.14122 D123 -3.14131 0.00003 0.00117 -0.00058 0.00060 -3.14072 D124 -0.00150 -0.00000 0.00048 -0.00068 -0.00020 -0.00170 Item Value Threshold Converged? Maximum Force 0.001923 0.000002 NO RMS Force 0.000424 0.000001 NO Maximum Displacement 0.126317 0.000006 NO RMS Displacement 0.032247 0.000004 NO Predicted change in Energy=-1.053180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759663 -1.698178 2.589145 2 9 0 -3.543235 -1.002396 1.767953 3 9 0 -7.001895 -0.947082 -1.378720 4 8 0 -0.821710 0.233928 -1.279006 5 7 0 -2.117908 2.016261 0.697638 6 7 0 1.557207 -1.049800 0.244171 7 7 0 -1.856058 2.726445 -0.424444 8 7 0 -3.667280 3.559928 0.629225 9 7 0 8.643656 0.981307 -1.657535 10 6 0 -1.515051 -0.223061 -0.143414 11 6 0 -0.877136 -1.581174 0.278097 12 6 0 -1.359320 0.817113 0.993889 13 6 0 -3.002388 -0.431726 -0.468054 14 6 0 -0.812596 -2.561072 -0.898188 15 6 0 0.489439 -1.405728 0.889838 16 6 0 -3.942277 -0.805841 0.491024 17 6 0 -3.482262 -0.240695 -1.764205 18 6 0 2.658897 -0.981418 1.072019 19 6 0 -5.287210 -0.985582 0.219056 20 6 0 -4.823408 -0.410006 -2.090412 21 6 0 -3.204354 2.517730 1.301732 22 6 0 2.414011 -1.296504 2.379958 23 6 0 -5.703448 -0.780069 -1.086841 24 6 0 3.956131 -0.572467 0.499220 25 6 0 -2.811243 3.640064 -0.419071 26 6 0 5.150077 -0.712977 1.218308 27 6 0 3.999760 -0.029733 -0.791308 28 6 0 6.358046 -0.313097 0.670158 29 6 0 5.202047 0.371565 -1.351497 30 6 0 6.386538 0.231953 -0.619267 31 6 0 7.635068 0.645732 -1.192693 32 1 0 -1.528630 -2.000374 1.049167 33 1 0 -0.305197 1.085077 1.086933 34 1 0 -1.716031 0.428168 1.946286 35 1 0 -0.155300 -2.175810 -1.678654 36 1 0 -1.807718 -2.718289 -1.320561 37 1 0 -0.426279 -3.524755 -0.558430 38 1 0 -1.014870 1.181910 -1.376720 39 1 0 -2.774297 0.042469 -2.533143 40 1 0 -5.979997 -1.273114 0.999543 41 1 0 -5.182689 -0.259636 -3.101154 42 1 0 -3.607042 2.103866 2.214708 43 1 0 3.096670 -1.304149 3.216754 44 1 0 -2.885788 4.387315 -1.195819 45 1 0 5.145631 -1.147941 2.211265 46 1 0 3.077484 0.076265 -1.349573 47 1 0 7.277190 -0.426687 1.233336 48 1 0 5.226702 0.793084 -2.349940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435471 0.000000 3 F 8.749280 4.676210 0.000000 4 O 4.603952 4.268391 6.292807 0.000000 5 N 5.065103 3.505627 6.078322 2.960399 0.000000 6 N 2.560347 5.323408 8.712207 3.102785 4.807581 7 N 5.958272 4.642997 6.394144 2.830688 1.353512 8 N 7.147502 4.703922 5.955219 4.775028 2.188183 9 N 9.347260 12.813640 15.766411 9.502369 11.064774 10 C 3.849309 2.893824 5.670595 1.406816 2.466854 11 C 2.834387 3.108495 6.376503 2.392120 3.828454 12 C 3.655355 2.946061 6.370268 2.407318 1.449543 13 C 5.010329 2.370212 4.134121 2.419938 2.851979 14 C 3.921490 4.122398 6.414304 2.820839 5.020206 15 C 1.745334 4.146833 7.840714 3.018521 4.306414 16 C 5.225574 1.352189 3.588476 3.735247 3.366789 17 C 6.250588 3.613869 3.610456 2.745765 3.607767 18 C 2.534266 6.241090 9.966855 4.372528 5.651911 19 C 6.533743 2.332556 2.344038 4.865398 4.391421 20 C 7.397860 4.108132 2.353882 4.133596 4.580362 21 C 5.928301 3.567000 5.797505 4.189625 1.340435 22 C 1.715216 5.995818 10.144410 5.118607 5.860282 23 C 7.491836 3.586892 1.341288 4.989638 4.884661 24 C 3.981509 7.618071 11.124088 5.161407 6.605667 25 C 7.092077 5.183755 6.286843 4.037263 2.089136 26 C 4.703780 8.715477 12.428587 6.541823 7.780967 27 C 4.970855 8.024504 11.055451 4.853240 6.620341 28 C 6.078063 9.985772 13.530996 7.459716 8.790248 29 C 6.288662 9.386091 12.275006 6.025765 7.777256 30 C 6.758775 10.287022 13.461688 7.238376 8.788834 31 C 8.189469 11.680591 14.724549 8.467238 10.028572 32 H 2.774734 2.360349 6.079530 3.303367 4.074822 33 H 3.337226 3.912317 7.419897 2.566886 2.074746 34 H 3.326211 2.327443 6.394321 3.352618 2.059773 35 H 4.390832 4.973339 6.962442 2.531928 5.203080 36 H 4.787262 3.936398 5.488172 3.112801 5.156094 37 H 3.827542 4.635706 7.110274 3.847505 5.928083 38 H 5.212673 4.588332 6.354296 0.972383 2.493149 39 H 6.461932 4.492486 4.492715 2.328543 3.842479 40 H 6.937617 2.569348 2.608967 5.837028 5.082014 41 H 8.352273 5.191118 2.597859 4.752049 5.385482 42 H 5.802056 3.138873 5.809134 4.843633 2.127604 43 H 2.451684 6.802825 11.100761 6.158834 6.675544 44 H 8.040428 6.185884 6.740295 4.638746 3.129970 45 H 4.436470 8.701385 12.668493 7.049873 8.066116 46 H 4.902493 7.397053 10.131237 3.903017 5.911577 47 H 6.777393 10.848910 14.525355 8.505319 9.722285 48 H 7.110231 9.853557 12.389916 6.167887 8.045321 6 7 8 9 10 6 N 0.000000 7 N 5.133951 0.000000 8 N 6.978046 2.255091 0.000000 9 N 7.613123 10.714944 12.784276 0.000000 10 C 3.205073 2.982423 4.420415 10.341296 0.000000 11 C 2.491894 4.472967 5.859959 10.047809 1.558550 12 C 3.543102 2.429808 3.603151 10.349712 1.549088 13 C 4.656092 3.360062 4.192780 11.791602 1.536588 14 C 3.033957 5.410276 6.924511 10.126489 2.555273 15 C 1.297575 4.929863 6.481047 8.870079 2.546427 16 C 5.510424 4.203264 4.376603 12.892475 2.575572 17 C 5.484932 3.639151 4.495272 12.187804 2.548960 18 C 1.379757 6.030959 7.800026 6.864408 4.412961 19 C 6.844765 5.095689 4.842940 14.193636 3.865490 20 C 6.824358 4.627952 4.949083 13.545662 3.843302 21 C 6.043027 2.200260 1.323912 12.308258 3.529041 22 C 2.314425 6.502483 7.976974 7.765195 4.791370 23 C 7.386573 5.247553 5.091800 14.466082 4.329316 24 C 2.459214 6.746667 8.672369 5.388757 5.519864 25 C 6.443452 1.321781 1.355782 11.824445 4.084095 26 C 3.737794 7.975850 9.815830 4.831787 6.820428 27 C 2.842326 6.482416 8.584119 4.830975 5.556104 28 C 4.875679 8.826578 10.747519 3.509651 7.915533 29 C 4.225079 7.498116 9.630882 3.508578 6.850726 30 C 5.070587 8.613991 10.663649 2.595017 7.928971 31 C 6.471461 9.746849 11.813340 1.160146 9.250971 32 H 3.327762 4.962011 5.972196 10.940387 2.140391 33 H 2.955757 2.717262 4.199760 9.360815 2.165347 34 H 3.974377 3.304851 3.917900 10.982559 2.198031 35 H 2.810308 5.338326 7.110485 9.348233 2.831804 36 H 4.068779 5.518197 6.831958 11.091970 2.774436 37 H 3.271664 6.414026 7.880821 10.187068 3.501264 38 H 3.771392 2.000004 4.088284 9.664690 1.935244 39 H 5.260081 3.534615 4.813575 11.489899 2.714223 40 H 7.578252 5.918706 5.370669 15.033087 4.727019 41 H 7.565829 5.210368 5.549888 13.956784 4.711808 42 H 6.363812 3.227797 2.153485 12.897055 3.918132 43 H 3.357214 7.350750 8.723851 7.729880 5.807534 44 H 7.167705 2.100917 2.150833 12.030884 4.923621 45 H 4.093394 8.425051 10.116041 5.633604 7.124928 46 H 2.473718 5.676192 7.844959 5.647674 4.757708 47 H 5.838229 9.803403 11.663596 3.493825 8.901708 48 H 4.857039 7.590185 9.779252 3.491480 7.166068 11 12 13 14 15 11 C 0.000000 12 C 2.548850 0.000000 13 C 2.528768 2.529140 0.000000 14 C 1.532322 3.910370 3.084529 0.000000 15 C 1.507493 2.893053 3.871099 2.495426 0.000000 16 C 3.168843 3.091685 1.393981 3.847811 4.489880 17 C 3.571354 3.637709 1.395271 3.641600 4.916875 18 C 3.673356 4.403053 5.892718 4.292818 2.218057 19 C 4.450503 4.390718 2.449345 4.873661 5.830622 20 C 4.749161 4.797774 2.438981 4.704795 6.172495 21 C 4.823358 2.528046 3.445610 6.029460 5.404377 22 C 3.915419 4.541651 6.180324 4.770364 2.436466 23 C 5.079184 5.074630 2.792841 5.208454 6.530739 24 C 4.942353 5.516307 7.026835 5.352388 3.586762 25 C 5.611429 3.474707 4.076568 6.532857 6.169907 26 C 6.161579 6.690574 8.329802 6.591546 4.723277 27 C 5.228261 5.711726 7.021124 5.438554 4.128192 28 C 7.355922 7.806402 9.430129 7.676666 5.973496 29 C 6.589782 6.982183 8.290869 6.706846 5.512806 30 C 7.540136 7.933662 9.413568 7.726986 6.303584 31 C 8.920759 9.257944 10.716412 9.040650 7.720456 32 H 1.093034 2.823111 2.633358 2.149250 2.109880 33 H 2.844332 1.091621 3.463166 4.182411 2.621909 34 H 2.743001 1.088844 2.867607 4.224072 3.056690 35 H 2.168759 4.189240 3.551520 1.090685 2.757874 36 H 2.171341 4.249330 2.717053 1.092421 3.447552 37 H 2.163460 4.704474 4.026330 1.092411 2.725124 38 H 3.223666 2.423120 2.716565 3.778865 3.754478 39 H 3.760120 3.878426 2.131074 3.646885 4.946316 40 H 5.162807 5.071463 3.424607 5.653517 6.471725 41 H 5.630594 5.704991 3.422944 5.408085 7.029551 42 H 4.978189 2.863283 3.740594 6.265836 5.554610 43 H 4.950109 5.412645 7.178958 5.813343 3.496070 44 H 6.467609 4.457720 4.875079 7.257189 7.021500 45 H 6.340232 6.903465 8.607086 6.867758 4.846932 46 H 4.586440 5.072070 6.164412 4.721442 3.729510 47 H 8.290860 8.728899 10.419428 8.633866 6.866591 48 H 7.056948 7.386301 8.529922 7.059112 6.145941 16 17 18 19 20 16 C 0.000000 17 C 2.370035 0.000000 18 C 6.629017 6.804901 0.000000 19 C 1.383879 2.783167 7.991757 0.000000 20 C 2.756246 1.390593 8.143240 2.424880 0.000000 21 C 3.499700 4.133535 6.831875 4.217069 4.764411 22 C 6.649152 7.283878 1.367463 8.004686 8.552797 23 C 2.364751 2.383991 8.638867 1.385949 1.385125 24 C 7.901859 7.782215 1.475858 9.256809 9.154938 25 C 4.676919 4.161723 7.314634 5.285283 4.821333 26 C 9.121867 9.145257 2.509869 10.488555 10.512365 27 C 8.082244 7.547960 2.485077 9.390544 8.926398 28 C 10.313658 10.137210 3.780456 11.673377 11.517597 29 C 9.402118 8.715642 3.764519 10.692661 10.082985 30 C 10.440028 9.946230 4.269429 11.766970 11.324278 31 C 11.788846 11.167248 5.704281 13.101126 12.535314 32 H 2.750295 3.850742 4.309777 3.980680 4.820973 33 H 4.142345 4.469944 3.613375 5.464549 5.722326 34 H 2.932019 4.163496 4.678810 4.211334 5.162679 35 H 4.574441 3.849762 4.112478 5.599505 5.007878 36 H 3.390522 3.023143 5.356474 4.180857 3.874949 37 H 4.566847 4.645211 4.318013 5.539002 5.602087 38 H 4.001167 2.874365 4.916591 5.049497 4.189095 39 H 3.351028 1.082895 6.600388 3.866034 2.144667 40 H 2.151567 3.865601 8.644121 1.082492 3.410349 41 H 3.839363 2.163156 8.912172 3.400253 1.083187 42 H 3.398509 4.619988 7.077196 4.043548 5.131584 43 H 7.564700 8.320051 2.212620 8.909385 9.575654 44 H 5.561517 4.700779 8.044247 6.052828 5.250614 45 H 9.255610 9.542956 2.740339 10.622591 10.882587 46 H 7.310468 6.580475 2.675446 8.576493 7.950433 47 H 11.250388 11.170750 4.654287 12.617658 12.548787 48 H 9.731280 8.789644 4.631661 10.968397 10.125190 21 22 23 24 25 21 C 0.000000 22 C 6.875827 0.000000 23 C 4.777680 8.841863 0.000000 24 C 7.840019 2.537625 9.791126 0.000000 25 C 2.091729 7.714114 5.324316 8.024090 0.000000 26 C 8.957731 3.029190 11.095819 1.400834 9.220227 27 C 7.922730 3.765135 9.736662 1.400688 7.745691 28 C 9.992595 4.409753 12.197735 2.421918 10.044389 29 C 9.072664 4.947662 10.969326 2.422532 8.704328 30 C 10.044911 5.206967 12.141275 2.793740 9.810936 31 C 11.279167 6.617821 13.414922 4.228612 10.894491 32 H 4.825464 4.220292 4.845696 5.694205 5.967860 33 H 3.240948 3.839003 6.111069 4.609965 3.882817 34 H 2.645151 4.496645 5.153561 5.938745 4.136505 35 H 6.341037 4.883326 5.751546 4.921149 6.516515 36 H 6.020209 5.791228 4.357526 6.413900 6.499877 37 H 6.905761 4.654727 5.971686 5.388891 7.552622 38 H 3.708417 5.657950 5.090791 5.595341 3.191640 39 H 4.584553 7.269798 3.368721 7.407566 4.172931 40 H 4.708079 8.506790 2.161613 9.973358 6.016044 41 H 5.568930 9.424837 2.144644 9.827441 5.293863 42 H 1.080262 6.916857 4.859241 8.204100 3.151188 43 H 7.614262 1.079957 9.810080 2.942621 8.518679 44 H 3.136015 8.554523 5.886674 8.618843 1.080407 45 H 9.164423 2.740853 11.345278 2.162679 9.651709 46 H 7.242352 4.029156 8.826499 2.147303 6.945761 47 H 10.887472 5.071670 13.191098 3.404352 11.002063 48 H 9.348359 5.886387 11.114783 3.405407 8.743118 26 27 28 29 30 26 C 0.000000 27 C 2.414251 0.000000 28 C 1.385483 2.788850 0.000000 29 C 2.789773 1.385765 2.427382 0.000000 30 C 2.407989 2.407236 1.400181 1.399526 0.000000 31 C 3.719435 3.719251 2.453640 2.453565 1.434872 32 H 6.803759 6.150925 8.074046 7.529362 8.391475 33 H 5.745457 4.827344 6.821100 6.065046 6.958323 34 H 6.998257 6.354082 8.207843 7.664097 8.501305 35 H 6.219267 4.759995 7.170097 5.941154 7.050905 36 H 7.673203 6.421468 8.742289 7.660611 8.737367 37 H 6.492968 5.644399 7.606001 6.891177 7.780169 38 H 6.952074 5.192043 7.796451 6.269558 7.500466 39 H 8.799988 6.994788 9.684382 8.070109 9.360541 40 H 11.146307 10.215121 12.379718 11.544283 12.562522 41 H 11.208449 9.471305 12.141426 10.549998 11.842653 42 H 9.252814 8.452918 10.369683 9.660163 10.554957 43 H 2.925705 4.301658 4.254868 5.301844 5.281846 44 H 9.819171 8.190526 10.536802 9.031255 10.177204 45 H 1.084056 3.402771 2.131180 3.873675 3.384653 46 H 3.393016 1.083277 3.872080 2.144988 3.392260 47 H 2.146345 3.872764 1.083928 3.409515 2.158520 48 H 3.873820 2.147498 3.409482 1.084054 2.157618 31 32 33 34 35 31 C 0.000000 32 H 9.798019 0.000000 33 H 8.272698 3.319371 0.000000 34 H 9.866285 2.595720 1.777771 0.000000 35 H 8.299824 3.059055 4.278355 4.728295 0.000000 36 H 10.024929 2.491767 4.745439 4.536617 1.775669 37 H 9.098383 2.474527 4.896166 4.854139 1.774256 38 H 8.668494 4.034329 2.565657 3.478810 3.479125 39 H 10.512641 4.307880 4.504268 4.618871 3.536956 40 H 13.923285 4.510658 6.145898 4.687440 6.474156 41 H 12.990643 5.797196 6.567972 6.161773 5.565058 42 H 11.837296 4.745848 3.634830 2.540854 6.737093 43 H 6.621353 5.155247 4.670893 5.270399 5.941390 44 H 11.166373 6.905390 4.772334 5.188063 7.124837 45 H 4.582739 6.828095 5.996834 7.045334 6.654912 46 H 4.595702 5.593091 4.289148 5.827890 3.953609 47 H 2.676523 8.947228 7.733011 9.061849 8.171966 48 H 2.676035 8.061752 6.519146 8.172653 6.183113 36 37 38 39 40 36 H 0.000000 37 H 1.771893 0.000000 38 H 3.980367 4.813392 0.000000 39 H 3.166451 4.705079 2.393997 0.000000 40 H 4.987918 6.192007 6.027127 4.948448 0.000000 41 H 4.539374 6.304751 4.735235 2.492841 4.298669 42 H 6.244107 7.034837 4.524126 5.242605 4.302503 43 H 6.829352 5.620879 6.647199 8.327241 9.343601 44 H 7.188004 8.310012 3.715868 4.547368 6.814264 45 H 7.955429 6.660829 7.500241 9.308692 11.192119 46 H 5.628106 5.086217 4.239168 5.970370 9.453948 47 H 9.711302 8.494227 8.840715 10.744248 13.286237 48 H 7.929213 7.335491 6.328946 8.038219 11.877639 41 42 43 44 45 41 H 0.000000 42 H 6.027205 0.000000 43 H 10.466841 7.586727 0.000000 44 H 5.522700 4.167258 9.362338 0.000000 45 H 11.648394 9.337213 2.287716 10.332036 0.000000 46 H 8.450522 7.842076 4.770456 7.359987 4.295984 47 H 13.193343 11.217545 4.709631 11.504848 2.453589 48 H 10.489421 10.029417 6.318504 8.947792 4.957696 46 47 48 46 H 0.000000 47 H 4.955998 0.000000 48 H 2.476631 4.304906 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2846875 0.0626196 0.0595959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9225162886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8803722381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.002110 -0.003872 0.002774 Rot= 1.000000 0.000039 -0.000004 -0.000076 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3610 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2867 1259. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99556886 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 -0.000210530 -0.000024573 -0.000054476 2 9 0.000264919 0.000041910 0.000077640 3 9 0.000197166 0.000018622 0.000081987 4 8 -0.000052056 0.000193466 0.000118786 5 7 0.000034428 -0.000155701 -0.000132240 6 7 0.000096623 -0.000105104 0.000302012 7 7 0.000212749 -0.000055276 0.000166087 8 7 0.000190271 -0.000297762 -0.000059649 9 7 -0.000316784 -0.000131499 0.000206203 10 6 0.000116233 -0.000165801 -0.000029074 11 6 0.000044361 0.000147523 -0.000294098 12 6 -0.000292129 0.000244573 -0.000224585 13 6 0.000059286 -0.000007703 -0.000236033 14 6 0.000019863 0.000102965 -0.000021068 15 6 0.000379205 -0.000186263 -0.000045396 16 6 0.000065119 0.000025762 -0.000010610 17 6 0.000129513 -0.000074552 0.000203100 18 6 -0.000162692 0.000231684 -0.000253582 19 6 0.000008984 0.000027454 -0.000152471 20 6 -0.000063005 -0.000073298 0.000142738 21 6 0.000141601 0.000644439 -0.000186619 22 6 0.000088551 -0.000087751 0.000076210 23 6 -0.000248142 0.000013962 -0.000166872 24 6 0.000103671 0.000024077 -0.000134270 25 6 -0.000348852 -0.000141608 0.000274470 26 6 -0.000149424 0.000132737 -0.000326077 27 6 -0.000144734 -0.000115538 0.000313252 28 6 -0.000320334 0.000070739 -0.000280525 29 6 0.000187265 -0.000146846 0.000444451 30 6 0.000079985 -0.000028490 0.000087201 31 6 0.000546867 0.000231453 -0.000354819 32 1 -0.000091106 -0.000109038 0.000170353 33 1 0.000016634 -0.000099774 -0.000051799 34 1 -0.000205202 -0.000111842 0.000110991 35 1 -0.000044793 0.000059322 0.000166678 36 1 -0.000162863 0.000067025 -0.000028461 37 1 0.000010418 -0.000051340 0.000020777 38 1 -0.000090755 -0.000049826 -0.000018265 39 1 0.000155350 -0.000023395 0.000032610 40 1 0.000015955 0.000009894 -0.000048160 41 1 -0.000019888 0.000001356 0.000076831 42 1 -0.000121961 0.000021404 0.000008910 43 1 -0.000016811 0.000030155 -0.000070093 44 1 -0.000023092 0.000026624 0.000047730 45 1 -0.000056537 -0.000093685 0.000084720 46 1 -0.000201850 -0.000088365 0.000047114 47 1 0.000081951 0.000051403 -0.000107787 48 1 0.000096576 0.000006480 0.000026178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644439 RMS 0.000167084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541658 RMS 0.000138892 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= -9.43D-05 DEPred=-1.05D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.5227D-01 3.4240D-01 Trust test= 8.96D-01 RLast= 1.14D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00328 0.00388 0.00688 0.00742 Eigenvalues --- 0.01012 0.01089 0.01246 0.01448 0.01610 Eigenvalues --- 0.01611 0.01689 0.01710 0.01733 0.01791 Eigenvalues --- 0.02000 0.02098 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02330 0.02418 0.02486 Eigenvalues --- 0.02537 0.02565 0.02585 0.03790 0.04598 Eigenvalues --- 0.04825 0.05170 0.05400 0.05603 0.05677 Eigenvalues --- 0.05863 0.06710 0.07047 0.09229 0.12631 Eigenvalues --- 0.14710 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 0.16086 0.16960 Eigenvalues --- 0.17265 0.18574 0.20021 0.21839 0.22003 Eigenvalues --- 0.22338 0.22546 0.23255 0.23624 0.23896 Eigenvalues --- 0.23969 0.24172 0.24645 0.24828 0.24892 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.25727 0.26337 0.27879 0.28432 0.29220 Eigenvalues --- 0.29626 0.30377 0.32062 0.32854 0.34450 Eigenvalues --- 0.34512 0.34532 0.34599 0.34828 0.35100 Eigenvalues --- 0.35188 0.35404 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35632 0.35716 0.35932 0.36010 Eigenvalues --- 0.36037 0.38321 0.40149 0.41943 0.42538 Eigenvalues --- 0.43074 0.43242 0.44638 0.45799 0.46012 Eigenvalues --- 0.46718 0.46824 0.47319 0.47516 0.47692 Eigenvalues --- 0.47818 0.48076 0.48234 0.49529 0.51698 Eigenvalues --- 0.52939 0.53039 0.54861 0.56452 0.59112 Eigenvalues --- 0.61284 0.65064 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.15137584D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14075 0.26218 0.31039 0.28667 Iteration 1 RMS(Cart)= 0.01653392 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00014099 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00008 0.00265 -0.00268 -0.00003 3.29817 R2 3.24129 0.00019 0.00215 -0.00172 0.00044 3.24173 R3 2.55527 0.00015 0.00221 -0.00192 0.00029 2.55556 R4 2.53467 -0.00021 -0.00303 0.00266 -0.00036 2.53430 R5 2.65850 -0.00010 -0.00231 0.00185 -0.00046 2.65803 R6 1.83754 -0.00003 -0.00021 0.00017 -0.00004 1.83750 R7 2.55777 -0.00018 0.00007 -0.00049 -0.00042 2.55735 R8 2.73924 -0.00002 -0.00178 0.00168 -0.00010 2.73914 R9 2.53306 0.00011 0.00167 -0.00131 0.00036 2.53341 R10 2.45206 -0.00029 -0.00233 0.00191 -0.00042 2.45164 R11 2.60736 -0.00041 -0.00072 0.00005 -0.00067 2.60669 R12 2.49780 0.00011 0.00022 -0.00002 0.00020 2.49801 R13 2.50183 -0.00042 -0.00245 0.00170 -0.00076 2.50107 R14 2.56206 -0.00036 -0.00080 0.00027 -0.00053 2.56153 R15 2.19236 -0.00040 -0.00054 0.00032 -0.00022 2.19214 R16 2.94523 -0.00005 0.00250 -0.00303 -0.00054 2.94469 R17 2.92735 -0.00005 0.00027 -0.00046 -0.00019 2.92716 R18 2.90373 -0.00054 -0.00073 -0.00016 -0.00090 2.90283 R19 2.89567 -0.00023 -0.00011 -0.00035 -0.00046 2.89521 R20 2.84875 0.00004 -0.00019 0.00005 -0.00014 2.84861 R21 2.06553 0.00022 0.00098 -0.00050 0.00048 2.06602 R22 2.06286 -0.00001 0.00014 -0.00011 0.00003 2.06290 R23 2.05762 0.00020 0.00024 0.00006 0.00031 2.05792 R24 2.63424 -0.00031 -0.00111 0.00079 -0.00032 2.63392 R25 2.63668 -0.00039 -0.00018 -0.00037 -0.00055 2.63613 R26 2.06110 -0.00013 -0.00044 0.00028 -0.00016 2.06093 R27 2.06438 0.00015 0.00022 -0.00001 0.00021 2.06459 R28 2.06436 0.00006 0.00009 0.00003 0.00011 2.06447 R29 2.61515 0.00003 -0.00048 0.00052 0.00004 2.61520 R30 2.62784 0.00009 -0.00053 0.00060 0.00007 2.62791 R31 2.04637 0.00007 0.00019 -0.00006 0.00013 2.04650 R32 2.58413 0.00007 -0.00032 0.00045 0.00013 2.58426 R33 2.78897 -0.00011 0.00004 -0.00030 -0.00026 2.78871 R34 2.61906 -0.00003 0.00057 -0.00064 -0.00006 2.61900 R35 2.04561 -0.00005 -0.00004 -0.00005 -0.00009 2.04552 R36 2.61751 -0.00008 0.00039 -0.00051 -0.00012 2.61738 R37 2.04693 -0.00007 0.00005 -0.00017 -0.00013 2.04680 R38 2.04140 0.00004 0.00031 -0.00026 0.00004 2.04144 R39 2.04082 -0.00006 -0.00008 -0.00005 -0.00013 2.04069 R40 2.64719 -0.00027 -0.00106 0.00063 -0.00043 2.64677 R41 2.64692 -0.00049 -0.00018 -0.00061 -0.00078 2.64613 R42 2.04167 -0.00001 0.00002 -0.00010 -0.00009 2.04158 R43 2.61818 0.00010 -0.00022 0.00037 0.00015 2.61834 R44 2.04857 0.00012 0.00060 -0.00038 0.00022 2.04879 R45 2.61872 0.00022 -0.00017 0.00049 0.00032 2.61903 R46 2.04710 0.00014 0.00022 0.00007 0.00029 2.04738 R47 2.64596 -0.00033 -0.00043 -0.00010 -0.00053 2.64543 R48 2.04833 0.00001 0.00023 -0.00022 0.00002 2.04834 R49 2.64472 -0.00022 -0.00048 0.00015 -0.00033 2.64439 R50 2.04857 -0.00002 0.00027 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0.00063 3.14003 D116 -0.00011 0.00001 0.00102 -0.00068 0.00034 0.00022 D117 -0.00080 -0.00001 -0.00076 0.00056 -0.00020 -0.00100 D118 -3.13982 0.00000 -0.00092 0.00107 0.00015 -3.13967 D119 3.13441 -0.00001 -0.00053 0.00015 -0.00038 3.13403 D120 -0.00461 -0.00000 -0.00068 0.00065 -0.00003 -0.00464 D121 0.00295 0.00000 0.00051 -0.00042 0.00009 0.00303 D122 -3.14122 -0.00001 0.00066 -0.00093 -0.00026 -3.14148 D123 -3.14072 0.00001 0.00040 -0.00002 0.00038 -3.14034 D124 -0.00170 0.00000 0.00056 -0.00053 0.00003 -0.00167 Item Value Threshold Converged? Maximum Force 0.000542 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.097441 0.000006 NO RMS Displacement 0.016559 0.000004 NO Predicted change in Energy=-1.956115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763440 -1.704301 2.595801 2 9 0 -3.557385 -0.999915 1.767867 3 9 0 -6.991874 -0.959265 -1.405899 4 8 0 -0.816933 0.240027 -1.258131 5 7 0 -2.114888 2.018414 0.707851 6 7 0 1.554154 -1.051697 0.249656 7 7 0 -1.829557 2.727953 -0.408635 8 7 0 -3.650318 3.575410 0.618436 9 7 0 8.630114 0.990513 -1.676017 10 6 0 -1.516815 -0.223711 -0.129614 11 6 0 -0.879575 -1.582641 0.289220 12 6 0 -1.371576 0.812015 1.012985 13 6 0 -3.000851 -0.434723 -0.465408 14 6 0 -0.818494 -2.559674 -0.889312 15 6 0 0.488702 -1.409559 0.897634 16 6 0 -3.947389 -0.807610 0.487342 17 6 0 -3.470284 -0.249077 -1.765847 18 6 0 2.657905 -0.983474 1.074175 19 6 0 -5.289880 -0.990182 0.205264 20 6 0 -4.808613 -0.421410 -2.102049 21 6 0 -3.205747 2.529249 1.296364 22 6 0 2.417070 -1.300919 2.382369 23 6 0 -5.696210 -0.789257 -1.104426 24 6 0 3.952323 -0.572148 0.497076 25 6 0 -2.777751 3.648963 -0.416261 26 6 0 5.149813 -0.712639 1.209805 27 6 0 3.989111 -0.027121 -0.792250 28 6 0 6.354694 -0.310103 0.656622 29 6 0 5.188496 0.376895 -1.357100 30 6 0 6.376881 0.237684 -0.631462 31 6 0 7.622400 0.654091 -1.210181 32 1 0 -1.530132 -2.002705 1.060973 33 1 0 -0.316758 1.070645 1.123187 34 1 0 -1.746783 0.423117 1.958454 35 1 0 -0.161562 -2.172836 -1.669185 36 1 0 -1.814663 -2.713608 -1.310719 37 1 0 -0.433273 -3.525001 -0.552799 38 1 0 -1.012366 1.187832 -1.352808 39 1 0 -2.755894 0.031906 -2.529722 40 1 0 -5.988428 -1.276449 0.980997 41 1 0 -5.160233 -0.275000 -3.115990 42 1 0 -3.626526 2.117550 2.202158 43 1 0 3.102125 -1.308703 3.217111 44 1 0 -2.834225 4.398047 -1.192702 45 1 0 5.150551 -1.150255 2.201733 46 1 0 3.063585 0.077942 -1.345587 47 1 0 7.276989 -0.423730 1.214636 48 1 0 5.208228 0.800275 -2.354838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455465 0.000000 3 F 8.758630 4.676555 0.000000 4 O 4.596824 4.266637 6.292062 0.000000 5 N 5.070280 3.509237 6.092578 2.951683 0.000000 6 N 2.560374 5.332492 8.705401 3.092576 4.805974 7 N 5.949383 4.649682 6.421809 2.817238 1.353292 8 N 7.160069 4.718414 5.985584 4.761760 2.188556 9 N 9.348530 12.820189 15.745511 9.486019 11.054161 10 C 3.849624 2.892551 5.669763 1.406570 2.467014 11 C 2.834540 3.113941 6.373557 2.391723 3.829993 12 C 3.659979 2.937805 6.369944 2.406817 1.449489 13 C 5.015249 2.369955 4.133756 2.419338 2.859956 14 C 3.921759 4.122495 6.398343 2.823890 5.019009 15 C 1.745316 4.158837 7.840156 3.012164 4.308792 16 C 5.238470 1.352342 3.588350 3.734163 3.375366 17 C 6.250286 3.613652 3.610475 2.745409 3.619087 18 C 2.534548 6.253903 9.963412 4.360172 5.650228 19 C 6.547315 2.333102 2.343840 4.864380 4.402819 20 C 7.400229 4.108100 2.353835 4.133184 4.593956 21 C 5.946927 3.577844 5.814355 4.180002 1.340624 22 C 1.715448 6.013512 10.148691 5.107497 5.861794 23 C 7.500405 3.587341 1.341095 4.989028 4.898289 24 C 3.981883 7.628473 11.115153 5.146472 6.600491 25 C 7.090133 5.195220 6.322498 4.021740 2.088469 26 C 4.705810 8.729791 12.422693 6.526894 7.777306 27 C 4.969585 8.028083 11.037550 4.835956 6.610092 28 C 6.079994 9.998001 13.520588 7.443195 8.783988 29 C 6.287919 9.388900 12.253535 6.007804 7.765180 30 C 6.759974 10.294565 13.444555 7.221058 8.779231 31 C 8.191022 11.687261 14.704361 8.449620 10.017734 32 H 2.775827 2.369608 6.083162 3.304049 4.078730 33 H 3.322010 3.899294 7.421185 2.571143 2.074618 34 H 3.351617 2.310763 6.382856 3.353292 2.060214 35 H 4.389221 4.971990 6.942279 2.533847 5.199265 36 H 4.788134 3.930841 5.467201 3.118042 5.153328 37 H 3.828936 4.639140 7.094085 3.849691 5.928450 38 H 5.206673 4.582790 6.353532 0.972364 2.480269 39 H 6.455317 4.491805 4.493209 2.328052 3.852139 40 H 6.955457 2.570137 2.608598 5.835902 5.092646 41 H 8.352088 5.191020 2.597603 4.751962 5.399595 42 H 5.833808 3.148330 5.814675 4.836581 2.127871 43 H 2.451931 6.822369 11.107797 6.146980 6.677074 44 H 8.033344 6.198865 6.784711 4.622000 3.129249 45 H 4.439482 8.720034 12.668464 7.036648 8.065901 46 H 4.899143 7.395445 10.108991 3.884886 5.899036 47 H 6.780398 10.863779 14.517385 8.489212 9.717420 48 H 7.109000 9.852581 12.362806 6.149733 8.030688 6 7 8 9 10 6 N 0.000000 7 N 5.115526 0.000000 8 N 6.973711 2.255710 0.000000 9 N 7.612362 10.678468 12.757555 0.000000 10 C 3.203164 2.981271 4.420942 10.335660 0.000000 11 C 2.491286 4.468858 5.864375 10.045769 1.558265 12 C 3.551899 2.429315 3.603427 10.358397 1.548985 13 C 4.651886 3.373081 4.204485 11.780332 1.536114 14 C 3.033266 5.404840 6.923279 10.124176 2.553726 15 C 1.297354 4.919316 6.485318 8.869420 2.546286 16 C 5.512082 4.217605 4.395031 12.888248 2.574735 17 C 5.472790 3.660152 4.510423 12.164057 2.548321 18 C 1.379402 6.009220 7.796460 6.864944 4.410741 19 C 6.844454 5.116174 4.868624 14.185507 3.864665 20 C 6.812678 4.654129 4.971646 13.519409 3.842592 21 C 6.047762 2.200091 1.323511 12.300014 3.530537 22 C 2.314130 6.485010 7.981431 7.766793 4.790187 23 C 7.380392 5.273130 5.119008 14.447763 4.328677 24 C 2.458129 6.718714 8.661242 5.389431 5.515943 25 C 6.426900 1.321888 1.355501 11.781074 4.082857 26 C 3.737060 7.947870 9.807109 4.831272 6.817407 27 C 2.839779 6.449379 8.563244 4.832756 5.549141 28 C 4.874503 8.794688 10.733077 3.508609 7.911150 29 C 4.222675 7.461912 9.605096 3.510409 6.843146 30 C 5.069277 8.578853 10.641775 2.595169 7.923079 31 C 6.470274 9.709937 11.787795 1.160031 9.244642 32 H 3.327982 4.962714 5.983845 10.939884 2.140677 33 H 2.961031 2.716930 4.200147 9.374886 2.164487 34 H 3.998906 3.304880 3.918679 11.009600 2.198022 35 H 2.807594 5.328126 7.102603 9.343468 2.829502 36 H 4.067634 5.515846 6.829569 11.088161 2.771878 37 H 3.272771 6.408575 7.882703 10.188055 3.500238 38 H 3.764360 1.982735 4.067570 9.649913 1.934716 39 H 5.241722 3.553277 4.823621 11.458137 2.713148 40 H 7.581287 5.938225 5.398031 15.029990 4.726207 41 H 7.550750 5.238406 5.572382 13.922956 4.711217 42 H 6.379329 3.227682 2.152695 12.904871 3.920401 43 H 3.356792 7.332265 8.729441 7.732254 5.806236 44 H 7.144087 2.100793 2.150108 11.969793 4.922029 45 H 4.093213 8.400978 10.114051 5.632689 7.123724 46 H 2.469670 5.642985 7.820880 5.650506 4.748648 47 H 5.837497 9.772272 11.651378 3.490975 8.898202 48 H 4.854426 7.552091 9.747593 3.493750 7.157261 11 12 13 14 15 11 C 0.000000 12 C 2.549564 0.000000 13 C 2.527249 2.528743 0.000000 14 C 1.532078 3.910616 3.075352 0.000000 15 C 1.507417 2.899884 3.871068 2.494935 0.000000 16 C 3.170395 3.087766 1.393811 3.841209 4.495507 17 C 3.565595 3.640385 1.394982 3.624798 4.910643 18 C 3.672727 4.411829 5.890073 4.292439 2.217692 19 C 4.450713 4.387874 2.449079 4.863609 5.835003 20 C 4.743834 4.799792 2.438601 4.686571 6.167340 21 C 4.830430 2.528514 3.454121 6.031027 5.414992 22 C 3.915164 4.549015 6.181747 4.770454 2.436154 23 C 5.076581 5.074442 2.792669 5.193531 6.530402 24 C 4.940804 5.525031 7.020818 5.350984 3.585858 25 C 5.609853 3.473953 4.090071 6.527605 6.163170 26 C 6.160999 6.700136 8.325677 6.590791 4.723252 27 C 5.224302 5.718390 7.009461 5.434733 4.125495 28 C 7.354522 7.815458 9.423413 7.674967 5.973003 29 C 6.585715 6.988646 8.277635 6.702701 5.510291 30 C 7.537732 7.941829 9.403274 7.724320 6.302555 31 C 8.918226 9.266013 10.704843 9.037695 7.719532 32 H 1.093288 2.819591 2.636555 2.149477 2.110495 33 H 2.837639 1.091638 3.463253 4.181042 2.617452 34 H 2.749811 1.089006 2.860714 4.227119 3.079193 35 H 2.167769 4.191361 3.540011 1.090599 2.755720 36 H 2.171009 4.245697 2.704608 1.092535 3.447152 37 H 2.163549 4.705507 4.018696 1.092471 2.725599 38 H 3.223261 2.422240 2.715555 3.781033 3.750217 39 H 3.751502 3.882741 2.130526 3.627774 4.934773 40 H 5.164560 5.067349 3.424354 5.645612 6.479033 41 H 5.624003 5.708236 3.422576 5.387812 7.021884 42 H 4.989638 2.864151 3.744527 6.270459 5.574709 43 H 4.949901 5.419373 7.181302 5.813681 3.495730 44 H 6.464161 4.456908 4.890030 7.250179 7.009966 45 H 6.340906 6.913882 8.606450 6.868081 4.847758 46 H 4.580245 5.076650 6.149384 4.715479 3.724878 47 H 8.290296 8.738729 10.414253 8.632827 6.866818 48 H 7.051999 7.391630 8.513763 7.053964 6.142953 16 17 18 19 20 16 C 0.000000 17 C 2.369905 0.000000 18 C 6.633642 6.794097 0.000000 19 C 1.383902 2.783064 7.995144 0.000000 20 C 2.756048 1.390631 8.133462 2.424626 0.000000 21 C 3.512717 4.143213 6.838932 4.233262 4.777529 22 C 6.658890 7.278393 1.367532 8.014576 8.549505 23 C 2.364834 2.384118 8.635696 1.385915 1.385060 24 C 7.903226 7.766614 1.475721 9.256253 9.139594 25 C 4.695273 4.182785 7.295698 5.312132 4.851208 26 C 9.126339 9.131017 2.510250 10.491584 10.498736 27 C 8.076791 7.525937 2.484001 9.382015 8.903426 28 C 10.315478 10.119401 3.780745 11.673146 11.499656 29 C 9.395180 8.690994 3.763720 10.682053 10.056562 30 C 10.437189 9.924234 4.269802 11.760998 11.300987 31 C 11.784658 11.143254 5.704920 13.093284 12.509285 32 H 2.756889 3.851015 4.310296 3.986622 4.822203 33 H 4.136861 4.475814 3.615305 5.460909 5.727577 34 H 2.919166 4.158452 4.707623 4.198170 5.155164 35 H 4.565845 3.828555 4.109744 5.586759 4.984972 36 H 3.378516 3.003687 5.355833 4.164797 3.852805 37 H 4.562359 4.628888 4.319928 5.530516 5.583552 38 H 3.997787 2.876920 4.906700 5.046628 4.190765 39 H 3.350690 1.082963 6.582422 3.865992 2.145241 40 H 2.151591 3.865449 8.651796 1.082441 3.410018 41 H 3.839097 2.163212 8.898465 3.399856 1.083120 42 H 3.405893 4.622813 7.098082 4.051214 5.135158 43 H 7.576171 8.315602 2.212528 8.921795 9.573950 44 H 5.582163 4.725339 8.016420 6.084206 5.286993 45 H 9.264397 9.532713 2.740893 10.630810 10.873763 46 H 7.300520 6.555532 2.673280 8.563084 7.924209 47 H 11.254465 11.154266 4.654995 12.620059 12.532445 48 H 9.720525 8.761542 4.630771 10.953088 10.094233 21 22 23 24 25 21 C 0.000000 22 C 6.889533 0.000000 23 C 4.793609 8.845612 0.000000 24 C 7.841906 2.538196 9.782951 0.000000 25 C 2.090460 7.701936 5.356190 7.996615 0.000000 26 C 8.962852 3.031314 11.090435 1.400609 9.193146 27 C 7.916016 3.764582 9.720275 1.400274 7.710083 28 C 9.993659 4.411894 12.188321 2.421882 10.011335 29 C 9.062936 4.947675 10.949912 2.422142 8.663296 30 C 10.039648 5.208703 12.125916 2.794263 9.771920 31 C 11.271545 6.619965 13.397007 4.229403 10.851852 32 H 4.837531 4.221254 4.849497 5.694013 5.973284 33 H 3.240952 3.831928 6.112283 4.616908 3.882538 34 H 2.646268 4.526552 5.142865 5.967075 4.136212 35 H 6.338071 4.881052 5.732851 4.917208 6.504429 36 H 6.018268 5.791559 4.337290 6.411872 6.496914 37 H 6.910858 4.656844 5.957105 5.390272 7.548574 38 H 3.691671 5.648580 5.090085 5.582807 3.170310 39 H 4.591081 7.257038 3.369160 7.384210 4.189307 40 H 4.725051 8.521551 2.161420 9.977412 6.043216 41 H 5.581460 9.418066 2.144324 9.807202 5.325621 42 H 1.080285 6.945752 4.864835 8.220750 3.149884 43 H 7.629442 1.079887 9.816119 2.943457 8.506043 44 H 3.134627 8.534368 5.925106 8.579942 1.080360 45 H 9.175301 2.743583 11.345186 2.162364 9.630387 46 H 7.231413 4.027020 8.805919 2.146597 6.909200 47 H 10.891029 5.074630 13.183912 3.404456 10.970161 48 H 9.333574 5.886146 11.090398 3.405034 8.697641 26 27 28 29 30 26 C 0.000000 27 C 2.413584 0.000000 28 C 1.385563 2.788421 0.000000 29 C 2.788832 1.385932 2.426326 0.000000 30 C 2.408127 2.407783 1.399901 1.399353 0.000000 31 C 3.719942 3.720148 2.453915 2.454039 1.435140 32 H 6.805004 6.148122 8.074583 7.526588 8.390741 33 H 5.750740 4.838853 6.828794 6.077906 6.969751 34 H 7.029470 6.377269 8.238101 7.687205 8.528538 35 H 6.215422 4.754072 7.165246 5.934783 7.045474 36 H 7.672083 6.416371 8.739890 7.654907 8.733436 37 H 6.495152 5.643579 7.607547 6.890281 7.780885 38 H 6.939109 5.177365 7.781722 6.253665 7.484924 39 H 8.777164 6.965442 9.657772 8.037872 9.330236 40 H 11.154849 10.210608 12.385141 11.537932 12.561588 41 H 11.189329 9.443077 12.117235 10.517359 11.812735 42 H 9.274636 8.459553 10.387827 9.664514 10.565579 43 H 2.928753 4.301647 4.258229 5.302602 5.284586 44 H 9.779367 8.142505 10.489181 8.975564 10.122652 45 H 1.084172 3.402103 2.131475 3.872844 3.384857 46 H 3.392255 1.083429 3.871798 2.145869 3.393143 47 H 2.146711 3.872341 1.083936 3.408317 2.157717 48 H 3.872855 2.147676 3.408257 1.084031 2.156915 31 32 33 34 35 31 C 0.000000 32 H 9.797221 0.000000 33 H 8.285430 3.304789 0.000000 34 H 9.893188 2.595578 1.778183 0.000000 35 H 8.294110 3.058707 4.282709 4.734096 0.000000 36 H 10.020462 2.492241 4.742172 4.531131 1.775859 37 H 9.098946 2.474822 4.893104 4.859973 1.774400 38 H 8.652422 4.034098 2.574520 3.476869 3.481099 39 H 10.480328 4.305255 4.513547 4.616825 3.511690 40 H 13.920591 4.517770 6.139780 4.672847 6.463694 41 H 12.957276 5.797381 6.575761 6.155404 5.539110 42 H 11.845848 4.761689 3.635210 2.542427 6.738004 43 H 6.624677 5.156391 4.662036 5.300502 5.939214 44 H 11.106687 6.910090 4.772063 5.187715 7.109618 45 H 4.583324 6.830778 5.998928 7.078693 6.651934 46 H 4.597072 5.587742 4.301979 5.845979 3.946174 47 H 2.675957 8.948863 7.739930 9.093892 8.167486 48 H 2.675787 8.057913 6.534159 8.192613 6.176096 36 37 38 39 40 36 H 0.000000 37 H 1.772299 0.000000 38 H 3.983300 4.815201 0.000000 39 H 3.147972 4.685550 2.400245 0.000000 40 H 4.973701 6.186135 6.023331 4.948355 0.000000 41 H 4.516486 6.283042 4.738511 2.493742 4.298152 42 H 6.242055 7.044505 4.509545 5.243911 4.311501 43 H 6.830066 5.623453 6.636707 8.315028 9.361591 44 H 7.185337 8.303538 3.694629 4.566941 6.846449 45 H 7.955854 6.663779 7.488856 9.289566 11.206381 46 H 5.620611 5.083082 4.224368 5.938908 9.443850 47 H 9.709742 8.496460 8.826228 10.718514 13.294848 48 H 7.922030 7.333614 6.312690 8.003013 11.866157 41 42 43 44 45 41 H 0.000000 42 H 6.029864 0.000000 43 H 10.461513 7.618667 0.000000 44 H 5.562977 4.165752 9.340968 0.000000 45 H 11.634282 9.365663 2.291757 10.298665 0.000000 46 H 8.419624 7.842455 4.768907 7.312376 4.295041 47 H 13.170456 11.239215 4.714082 11.457812 2.454371 48 H 10.451820 10.027678 6.319025 8.886820 4.956838 46 47 48 46 H 0.000000 47 H 4.955723 0.000000 48 H 2.477872 4.303383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830397 0.0627400 0.0596948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233171510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812114668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.001313 -0.000032 -0.001468 Rot= 1.000000 -0.000029 -0.000015 -0.000075 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1509 834. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3606 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99557540 A.U. after 10 cycles NFock= 10 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 -0.000075898 0.000018392 -0.000095080 2 9 0.000018426 -0.000122781 0.000005620 3 9 0.000062662 0.000022829 0.000034524 4 8 0.000026327 -0.000327281 0.000048065 5 7 -0.000142865 -0.000381478 0.000217445 6 7 0.000013743 -0.000143137 0.000139509 7 7 -0.000401117 0.000345666 0.000152024 8 7 0.000403053 -0.000197750 -0.000185396 9 7 -0.000156465 -0.000018312 -0.000001639 10 6 0.000054431 0.000029802 -0.000099304 11 6 -0.000020914 0.000048061 -0.000064834 12 6 0.000140207 0.000032852 0.000036650 13 6 -0.000006401 0.000125692 -0.000054017 14 6 -0.000017261 -0.000050726 -0.000046562 15 6 0.000041039 -0.000036918 0.000059853 16 6 -0.000006226 0.000045098 0.000080815 17 6 0.000038001 -0.000000122 0.000033237 18 6 -0.000082233 0.000118320 -0.000016838 19 6 0.000032204 0.000017562 -0.000007956 20 6 -0.000043776 -0.000039866 0.000043987 21 6 0.000077591 -0.000085382 0.000170141 22 6 0.000106371 -0.000039846 0.000029321 23 6 -0.000067570 -0.000024134 -0.000102257 24 6 0.000084595 -0.000035075 0.000001240 25 6 -0.000174442 0.000418573 -0.000302997 26 6 0.000002208 0.000044885 -0.000100169 27 6 -0.000029143 0.000041075 -0.000030798 28 6 -0.000124974 -0.000014194 -0.000018218 29 6 0.000020030 -0.000066293 0.000153333 30 6 -0.000034460 0.000039027 -0.000114261 31 6 0.000254067 0.000022135 0.000046544 32 1 -0.000033860 -0.000074472 0.000081516 33 1 -0.000012489 0.000034229 -0.000017293 34 1 -0.000001367 0.000021778 -0.000058568 35 1 -0.000017551 0.000022357 0.000064456 36 1 -0.000020994 -0.000003329 -0.000012444 37 1 0.000000686 -0.000011936 -0.000008388 38 1 0.000082711 0.000210977 -0.000096819 39 1 0.000031482 0.000015868 0.000025267 40 1 -0.000003066 0.000000708 -0.000013200 41 1 -0.000011142 0.000005313 0.000012920 42 1 -0.000023601 -0.000017453 0.000033494 43 1 0.000030810 0.000003755 -0.000027419 44 1 -0.000004050 0.000034235 -0.000031468 45 1 -0.000024515 -0.000035693 0.000044597 46 1 -0.000032933 -0.000018827 0.000019648 47 1 0.000030288 0.000010595 -0.000016799 48 1 0.000018383 0.000015222 -0.000011486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418573 RMS 0.000108587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512973 RMS 0.000090453 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= -6.54D-06 DEPred=-1.96D-05 R= 3.34D-01 Trust test= 3.34D-01 RLast= 5.66D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00279 0.00350 0.00629 0.00693 0.00820 Eigenvalues --- 0.00940 0.01089 0.01241 0.01441 0.01610 Eigenvalues --- 0.01681 0.01706 0.01731 0.01777 0.01797 Eigenvalues --- 0.02001 0.02096 0.02103 0.02153 0.02155 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 0.02339 0.02415 0.02490 Eigenvalues --- 0.02552 0.02565 0.02614 0.03817 0.04669 Eigenvalues --- 0.04906 0.05326 0.05447 0.05604 0.05672 Eigenvalues --- 0.05851 0.06734 0.07009 0.09213 0.12608 Eigenvalues --- 0.14645 0.15706 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16141 0.16860 Eigenvalues --- 0.17089 0.18332 0.20027 0.21433 0.21923 Eigenvalues --- 0.22319 0.22588 0.22945 0.23409 0.23662 Eigenvalues --- 0.23963 0.24111 0.24605 0.24779 0.24865 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25351 Eigenvalues --- 0.26181 0.26964 0.28034 0.29017 0.29266 Eigenvalues --- 0.29639 0.31300 0.32612 0.33107 0.34291 Eigenvalues --- 0.34506 0.34529 0.34605 0.34866 0.35086 Eigenvalues --- 0.35188 0.35393 0.35473 0.35492 0.35503 Eigenvalues --- 0.35614 0.35627 0.35712 0.35935 0.36026 Eigenvalues --- 0.36078 0.38560 0.39974 0.41903 0.42541 Eigenvalues --- 0.42992 0.43209 0.44537 0.44911 0.45838 Eigenvalues --- 0.46588 0.46813 0.47277 0.47501 0.47642 Eigenvalues --- 0.47813 0.48043 0.48234 0.49392 0.51974 Eigenvalues --- 0.52924 0.53238 0.54660 0.56282 0.59529 Eigenvalues --- 0.61580 0.65117 1.27986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.14976137D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13316 0.29557 0.19118 0.19666 0.18344 Iteration 1 RMS(Cart)= 0.01067481 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00006 0.00173 -0.00195 -0.00022 3.29795 R2 3.24173 0.00009 0.00100 -0.00083 0.00017 3.24190 R3 2.55556 0.00003 0.00116 -0.00114 0.00002 2.55558 R4 2.53430 -0.00007 -0.00162 0.00159 -0.00004 2.53427 R5 2.65803 0.00006 -0.00106 0.00104 -0.00002 2.65802 R6 1.83750 0.00020 -0.00010 0.00022 0.00012 1.83762 R7 2.55735 0.00037 0.00044 -0.00036 0.00008 2.55743 R8 2.73914 0.00023 -0.00105 0.00131 0.00025 2.73939 R9 2.53341 -0.00011 0.00075 -0.00076 -0.00001 2.53340 R10 2.45164 -0.00008 -0.00112 0.00103 -0.00009 2.45155 R11 2.60669 -0.00006 0.00014 -0.00041 -0.00027 2.60642 R12 2.49801 0.00001 -0.00004 0.00011 0.00007 2.49808 R13 2.50107 0.00015 -0.00089 0.00079 -0.00009 2.50098 R14 2.56153 -0.00019 -0.00004 -0.00026 -0.00030 2.56123 R15 2.19214 -0.00014 -0.00015 0.00005 -0.00010 2.19204 R16 2.94469 0.00014 0.00213 -0.00227 -0.00014 2.94456 R17 2.92716 0.00011 0.00035 -0.00030 0.00005 2.92721 R18 2.90283 -0.00006 0.00031 -0.00073 -0.00042 2.90241 R19 2.89521 0.00002 0.00034 -0.00050 -0.00016 2.89505 R20 2.84861 0.00006 0.00002 0.00001 0.00003 2.84864 R21 2.06602 0.00011 0.00019 0.00006 0.00025 2.06627 R22 2.06290 -0.00001 0.00006 -0.00006 -0.00000 2.06289 R23 2.05792 -0.00006 -0.00011 0.00017 0.00006 2.05798 R24 2.63392 0.00004 -0.00044 0.00038 -0.00005 2.63387 R25 2.63613 -0.00007 0.00037 -0.00064 -0.00027 2.63587 R26 2.06093 -0.00005 -0.00015 0.00005 -0.00010 2.06083 R27 2.06459 0.00002 -0.00004 0.00015 0.00010 2.06469 R28 2.06447 0.00001 -0.00005 0.00010 0.00005 2.06452 R29 2.61520 0.00000 -0.00035 0.00039 0.00004 2.61524 R30 2.62791 0.00004 -0.00040 0.00049 0.00008 2.62800 R31 2.04650 0.00001 0.00001 0.00004 0.00005 2.04655 R32 2.58426 -0.00003 -0.00033 0.00038 0.00005 2.58431 R33 2.78871 0.00000 0.00026 -0.00036 -0.00010 2.78861 R34 2.61900 0.00002 0.00043 -0.00047 -0.00004 2.61896 R35 2.04552 -0.00001 0.00006 -0.00010 -0.00004 2.04547 R36 2.61738 -0.00005 0.00036 -0.00047 -0.00011 2.61728 R37 2.04680 -0.00001 0.00014 -0.00020 -0.00006 2.04674 R38 2.04144 0.00004 0.00016 -0.00012 0.00004 2.04149 R39 2.04069 -0.00000 0.00007 -0.00012 -0.00005 2.04064 R40 2.64677 -0.00008 -0.00030 0.00012 -0.00018 2.64659 R41 2.64613 -0.00003 0.00059 -0.00092 -0.00033 2.64581 R42 2.04158 0.00005 0.00009 -0.00008 0.00001 2.04160 R43 2.61834 -0.00004 -0.00028 0.00033 0.00004 2.61838 R44 2.04879 0.00006 0.00019 -0.00008 0.00011 2.04890 R45 2.61903 0.00002 -0.00040 0.00055 0.00015 2.61918 R46 2.04738 0.00002 -0.00012 0.00024 0.00012 2.04750 R47 2.64543 -0.00003 0.00020 -0.00042 -0.00022 2.64521 R48 2.04834 0.00002 0.00014 -0.00012 0.00001 2.04835 R49 2.64439 -0.00005 -0.00002 -0.00013 -0.00014 2.64425 R50 2.04852 0.00002 0.00022 -0.00023 -0.00002 2.04850 R51 2.71202 0.00007 -0.00003 0.00026 0.00023 2.71225 A1 1.56177 0.00003 -0.00032 0.00029 -0.00003 1.56174 A2 1.87494 0.00025 0.00166 -0.00139 0.00027 1.87521 A3 2.09662 0.00051 -0.00000 0.00060 0.00060 2.09722 A4 1.91128 -0.00029 -0.00047 0.00009 -0.00038 1.91091 A5 2.26790 -0.00022 0.00051 -0.00063 -0.00012 2.26778 A6 1.95221 0.00009 0.00108 -0.00101 0.00007 1.95228 A7 1.79141 0.00038 0.00119 -0.00091 0.00028 1.79168 A8 1.79021 0.00038 0.00198 -0.00189 0.00009 1.79030 A9 1.87516 -0.00005 0.00142 -0.00150 -0.00008 1.87508 A10 1.90151 0.00007 0.00070 -0.00040 0.00030 1.90181 A11 1.92902 0.00005 -0.00030 0.00046 0.00016 1.92918 A12 1.92464 0.00008 -0.00032 0.00088 0.00056 1.92520 A13 1.91138 -0.00007 -0.00155 0.00092 -0.00064 1.91075 A14 1.92163 -0.00008 0.00008 -0.00037 -0.00029 1.92135 A15 1.94517 -0.00007 -0.00022 -0.00025 -0.00047 1.94470 A16 1.96010 0.00011 0.00003 0.00043 0.00046 1.96057 A17 1.85612 0.00000 -0.00057 0.00075 0.00017 1.85629 A18 1.92571 -0.00000 -0.00004 0.00003 -0.00000 1.92571 A19 1.89833 0.00001 0.00081 -0.00095 -0.00014 1.89818 A20 1.87478 -0.00006 0.00001 -0.00003 -0.00002 1.87476 A21 1.93173 0.00033 0.00043 0.00018 0.00061 1.93233 A22 1.89608 0.00003 0.00022 0.00035 0.00056 1.89664 A23 1.87895 -0.00026 0.00012 -0.00094 -0.00082 1.87814 A24 1.90021 -0.00008 -0.00069 0.00064 -0.00005 1.90016 A25 1.94908 -0.00008 -0.00036 -0.00006 -0.00042 1.94866 A26 1.90697 0.00006 0.00030 -0.00016 0.00014 1.90711 A27 2.14528 0.00001 0.00074 -0.00095 -0.00021 2.14507 A28 2.10669 -0.00004 -0.00052 0.00054 0.00003 2.10672 A29 2.03120 0.00003 -0.00023 0.00042 0.00019 2.03139 A30 1.92611 -0.00008 -0.00145 0.00105 -0.00040 1.92571 A31 1.92859 0.00001 0.00029 -0.00038 -0.00008 1.92850 A32 1.91836 0.00002 0.00018 -0.00001 0.00017 1.91853 A33 1.90010 0.00003 0.00053 -0.00044 0.00009 1.90019 A34 1.89789 0.00002 0.00030 -0.00021 0.00009 1.89798 A35 1.89212 -0.00001 0.00018 -0.00003 0.00015 1.89227 A36 1.98589 -0.00005 -0.00057 0.00061 0.00004 1.98593 A37 2.11321 0.00002 0.00086 -0.00079 0.00008 2.11329 A38 2.18405 0.00003 -0.00030 0.00018 -0.00012 2.18393 A39 2.08226 0.00004 -0.00007 -0.00000 -0.00007 2.08218 A40 2.04205 0.00001 -0.00023 0.00048 0.00025 2.04230 A41 2.15885 -0.00005 0.00030 -0.00047 -0.00017 2.15868 A42 2.13264 -0.00000 -0.00006 -0.00003 -0.00009 2.13255 A43 2.06019 -0.00004 -0.00150 0.00135 -0.00015 2.06005 A44 2.09033 0.00004 0.00156 -0.00133 0.00024 2.09057 A45 2.00358 -0.00000 -0.00039 0.00039 0.00000 2.00359 A46 2.07361 0.00002 -0.00003 -0.00024 -0.00028 2.07334 A47 2.20591 -0.00001 0.00043 -0.00015 0.00028 2.20618 A48 2.04643 0.00003 0.00029 -0.00023 0.00006 2.04650 A49 2.11163 -0.00000 0.00028 -0.00028 0.00001 2.11163 A50 2.12512 -0.00003 -0.00058 0.00051 -0.00007 2.12505 A51 2.06634 0.00000 0.00050 -0.00046 0.00003 2.06638 A52 2.11998 0.00001 0.00051 -0.00048 0.00003 2.12001 A53 2.09686 -0.00002 -0.00100 0.00094 -0.00006 2.09680 A54 1.92800 -0.00005 -0.00086 0.00107 0.00021 1.92821 A55 2.14100 0.00003 -0.00025 0.00038 0.00013 2.14113 A56 2.21416 0.00002 0.00112 -0.00145 -0.00033 2.21383 A57 1.92130 -0.00006 0.00020 -0.00029 -0.00009 1.92121 A58 2.11023 0.00007 0.00082 -0.00070 0.00011 2.11034 A59 2.25158 -0.00001 -0.00101 0.00098 -0.00003 2.25155 A60 2.06838 -0.00001 0.00040 -0.00045 -0.00005 2.06833 A61 2.08390 0.00002 0.00041 -0.00032 0.00009 2.08398 A62 2.13090 -0.00001 -0.00081 0.00077 -0.00003 2.13087 A63 2.12114 -0.00001 -0.00021 0.00054 0.00033 2.12147 A64 2.08474 0.00000 -0.00014 -0.00012 -0.00026 2.08448 A65 2.07731 0.00001 0.00035 -0.00042 -0.00007 2.07724 A66 2.00373 -0.00042 -0.00183 0.00164 -0.00019 2.00354 A67 2.12320 0.00021 0.00090 -0.00073 0.00017 2.12337 A68 2.15624 0.00021 0.00093 -0.00092 0.00002 2.15626 A69 2.10735 0.00001 -0.00015 0.00021 0.00006 2.10741 A70 2.10209 -0.00003 -0.00031 0.00016 -0.00015 2.10193 A71 2.07368 0.00002 0.00046 -0.00037 0.00009 2.07377 A72 2.10769 -0.00004 -0.00054 0.00044 -0.00010 2.10758 A73 2.07780 -0.00002 -0.00068 0.00043 -0.00025 2.07755 A74 2.09769 0.00006 0.00122 -0.00086 0.00036 2.09805 A75 2.08843 0.00004 0.00014 0.00005 0.00019 2.08862 A76 2.09894 0.00001 0.00045 -0.00028 0.00016 2.09910 A77 2.09580 -0.00005 -0.00059 0.00023 -0.00035 2.09545 A78 2.08816 0.00006 0.00043 -0.00011 0.00032 2.08848 A79 2.09986 -0.00001 0.00024 -0.00023 0.00000 2.09986 A80 2.09517 -0.00005 -0.00067 0.00034 -0.00033 2.09484 A81 2.09740 -0.00007 -0.00024 -0.00016 -0.00040 2.09700 A82 2.09247 -0.00001 -0.00014 0.00028 0.00014 2.09261 A83 2.09331 0.00008 0.00038 -0.00013 0.00026 2.09357 A84 3.13977 0.00015 0.00174 0.00009 0.00183 3.14160 A85 3.14107 -0.00000 -0.00010 0.00011 0.00001 3.14108 D1 0.00691 -0.00000 -0.00002 -0.00009 -0.00011 0.00680 D2 3.13928 -0.00001 0.00020 0.00022 0.00041 3.13969 D3 -0.00582 0.00002 0.00069 -0.00024 0.00045 -0.00537 D4 3.12325 -0.00000 0.00076 -0.00096 -0.00020 3.12305 D5 -2.83816 -0.00003 0.00445 -0.00501 -0.00056 -2.83871 D6 -0.75314 0.00007 0.00528 -0.00504 0.00024 -0.75291 D7 1.36046 0.00005 0.00564 -0.00547 0.00018 1.36063 D8 3.03447 -0.00001 0.00012 -0.00034 -0.00022 3.03425 D9 0.01057 -0.00002 -0.00021 -0.00076 -0.00097 0.00960 D10 -1.03159 -0.00005 -0.00545 0.00615 0.00071 -1.03089 D11 1.05382 0.00007 -0.00589 0.00726 0.00136 1.05518 D12 3.11696 0.00001 -0.00535 0.00673 0.00138 3.11835 D13 1.96513 -0.00003 -0.00513 0.00676 0.00163 1.96676 D14 -2.23264 0.00009 -0.00557 0.00786 0.00229 -2.23035 D15 -0.16950 0.00003 -0.00503 0.00734 0.00231 -0.16719 D16 -0.01686 0.00002 0.00022 0.00074 0.00097 -0.01589 D17 3.13203 0.00003 -0.00071 0.00091 0.00020 3.13223 D18 -3.02560 -0.00005 -0.00009 0.00015 0.00006 -3.02554 D19 0.12330 -0.00005 -0.00103 0.00031 -0.00072 0.12258 D20 -0.00589 -0.00002 -0.00067 0.00040 -0.00027 -0.00615 D21 -3.13782 -0.00002 -0.00090 0.00008 -0.00082 -3.13864 D22 0.00125 0.00004 0.00125 -0.00061 0.00064 0.00188 D23 -3.12745 0.00002 0.00037 -0.00008 0.00028 -3.12717 D24 -0.00118 0.00001 0.00015 0.00055 0.00069 -0.00048 D25 3.13508 0.00001 -0.00001 0.00013 0.00012 3.13520 D26 0.01491 -0.00001 -0.00010 -0.00039 -0.00049 0.01442 D27 -3.13436 -0.00001 0.00087 -0.00055 0.00032 -3.13404 D28 -0.00849 -0.00000 -0.00003 -0.00011 -0.00014 -0.00864 D29 3.13856 0.00000 0.00013 0.00031 0.00044 3.13900 D30 -0.92225 0.00003 0.00185 -0.00459 -0.00274 -0.92500 D31 1.24868 0.00005 0.00167 -0.00442 -0.00275 1.24593 D32 -2.98853 0.00005 0.00134 -0.00376 -0.00242 -2.99095 D33 -2.99242 -0.00007 0.00033 -0.00371 -0.00337 -2.99580 D34 -0.82149 -0.00005 0.00016 -0.00353 -0.00338 -0.82487 D35 1.22449 -0.00005 -0.00017 -0.00288 -0.00305 1.22143 D36 1.17356 0.00002 0.00144 -0.00440 -0.00296 1.17060 D37 -2.93870 0.00005 0.00126 -0.00423 -0.00297 -2.94167 D38 -0.89272 0.00004 0.00093 -0.00358 -0.00264 -0.89536 D39 1.22153 0.00025 0.00768 0.00462 0.01230 1.23383 D40 -0.86140 0.00006 0.00758 0.00369 0.01127 -0.85013 D41 -2.96856 0.00009 0.00789 0.00351 0.01139 -2.95717 D42 -3.00767 0.00027 0.00964 0.00306 0.01270 -2.99497 D43 1.19259 0.00008 0.00954 0.00213 0.01167 1.20426 D44 -0.91458 0.00011 0.00985 0.00195 0.01180 -0.90278 D45 -0.89658 0.00019 0.00755 0.00454 0.01209 -0.88449 D46 -2.97951 -0.00000 0.00745 0.00361 0.01106 -2.96845 D47 1.19651 0.00003 0.00776 0.00343 0.01119 1.20770 D48 -3.06734 -0.00012 -0.00430 -0.00034 -0.00464 -3.07197 D49 0.06741 -0.00010 -0.00358 -0.00003 -0.00361 0.06379 D50 1.15329 -0.00005 -0.00490 0.00066 -0.00424 1.14905 D51 -1.99515 -0.00003 -0.00419 0.00097 -0.00322 -1.99837 D52 -0.96573 -0.00005 -0.00356 -0.00079 -0.00435 -0.97007 D53 2.16902 -0.00003 -0.00284 -0.00048 -0.00332 2.16570 D54 1.11714 0.00004 0.00228 -0.00171 0.00057 1.11771 D55 -0.98534 0.00005 0.00237 -0.00160 0.00078 -0.98456 D56 -3.07290 0.00003 0.00186 -0.00132 0.00054 -3.07236 D57 -1.07300 -0.00005 0.00241 -0.00211 0.00031 -1.07270 D58 3.10770 -0.00004 0.00251 -0.00200 0.00051 3.10821 D59 1.02014 -0.00006 0.00199 -0.00172 0.00027 1.02041 D60 -3.12525 0.00001 0.00194 -0.00152 0.00042 -3.12483 D61 1.05546 0.00002 0.00204 -0.00141 0.00063 1.05608 D62 -1.03211 0.00000 0.00152 -0.00113 0.00039 -1.03172 D63 1.92825 0.00002 0.00013 0.00008 0.00021 1.92846 D64 -1.22366 0.00001 0.00036 0.00043 0.00080 -1.22286 D65 -2.17328 0.00001 -0.00015 0.00010 -0.00006 -2.17334 D66 0.95800 0.00000 0.00008 0.00045 0.00053 0.95853 D67 -0.10657 -0.00001 0.00080 -0.00104 -0.00024 -0.10681 D68 3.02471 -0.00002 0.00104 -0.00069 0.00035 3.02506 D69 -0.00350 -0.00006 0.00062 -0.00123 -0.00062 -0.00412 D70 3.13093 0.00001 0.00111 -0.00076 0.00034 3.13127 D71 -3.13852 -0.00008 -0.00007 -0.00153 -0.00160 -3.14012 D72 -0.00409 -0.00001 0.00042 -0.00105 -0.00064 -0.00473 D73 -3.13268 -0.00001 -0.00139 0.00110 -0.00030 -3.13298 D74 0.01630 -0.00002 -0.00190 0.00158 -0.00032 0.01599 D75 0.00250 0.00001 -0.00073 0.00138 0.00065 0.00316 D76 -3.13170 0.00000 -0.00123 0.00187 0.00064 -3.13106 D77 3.13723 0.00007 0.00059 0.00053 0.00112 3.13835 D78 -0.00253 0.00006 0.00057 0.00030 0.00086 -0.00167 D79 0.00265 0.00000 0.00011 0.00007 0.00017 0.00282 D80 -3.13711 -0.00001 0.00009 -0.00017 -0.00008 -3.13719 D81 0.00037 -0.00000 0.00050 -0.00072 -0.00022 0.00015 D82 -3.14061 -0.00001 -0.00012 -0.00017 -0.00029 -3.14090 D83 3.13445 0.00001 0.00099 -0.00120 -0.00021 3.13424 D84 -0.00653 -0.00000 0.00037 -0.00065 -0.00028 -0.00681 D85 0.00394 -0.00004 -0.00123 0.00053 -0.00071 0.00323 D86 -3.12382 -0.00001 -0.00133 0.00134 0.00001 -3.12382 D87 3.13150 -0.00002 -0.00028 -0.00005 -0.00033 3.13117 D88 0.00373 0.00001 -0.00038 0.00076 0.00039 0.00412 D89 -2.93726 0.00002 -0.00212 0.00329 0.00116 -2.93610 D90 0.20532 0.00004 -0.00112 0.00237 0.00125 0.20657 D91 0.21887 -0.00000 -0.00311 0.00388 0.00077 0.21964 D92 -2.92173 0.00001 -0.00211 0.00296 0.00086 -2.92087 D93 -3.14153 0.00001 0.00019 -0.00015 0.00004 -3.14148 D94 0.00052 0.00001 -0.00037 0.00067 0.00030 0.00083 D95 -0.00178 0.00002 0.00022 0.00009 0.00030 -0.00148 D96 3.14027 0.00002 -0.00034 0.00091 0.00056 3.14083 D97 3.14009 -0.00001 -0.00049 0.00047 -0.00002 3.14007 D98 -0.00196 -0.00001 0.00008 -0.00036 -0.00028 -0.00224 D99 -0.00211 -0.00000 0.00012 -0.00008 0.00005 -0.00206 D100 3.13902 -0.00000 0.00069 -0.00090 -0.00021 3.13881 D101 -3.13161 0.00001 0.00099 -0.00081 0.00018 -3.13143 D102 0.02268 0.00001 0.00095 -0.00059 0.00036 0.02304 D103 0.00899 0.00000 -0.00001 0.00010 0.00009 0.00908 D104 -3.11991 -0.00000 -0.00005 0.00032 0.00027 -3.11963 D105 3.13370 -0.00001 -0.00103 0.00080 -0.00022 3.13348 D106 -0.00538 -0.00001 -0.00112 0.00080 -0.00032 -0.00570 D107 -0.00692 -0.00000 -0.00005 -0.00009 -0.00014 -0.00706 D108 3.13719 0.00000 -0.00014 -0.00010 -0.00023 3.13695 D109 -0.00507 0.00000 0.00019 -0.00017 0.00002 -0.00506 D110 -3.14010 -0.00000 -0.00012 0.00015 0.00003 -3.14006 D111 3.12402 0.00000 0.00022 -0.00038 -0.00016 3.12386 D112 -0.01100 -0.00000 -0.00009 -0.00006 -0.00015 -0.01115 D113 0.00099 -0.00000 -0.00007 0.00014 0.00007 0.00106 D114 -3.13882 0.00000 0.00026 -0.00023 0.00003 -3.13879 D115 3.14003 -0.00000 0.00002 0.00015 0.00017 3.14020 D116 0.00022 0.00000 0.00036 -0.00023 0.00013 0.00035 D117 -0.00100 -0.00000 -0.00031 0.00023 -0.00008 -0.00109 D118 -3.13967 -0.00001 -0.00073 0.00072 -0.00002 -3.13969 D119 3.13403 0.00000 0.00001 -0.00010 -0.00010 3.13394 D120 -0.00464 -0.00000 -0.00042 0.00039 -0.00003 -0.00467 D121 0.00303 0.00000 0.00025 -0.00021 0.00004 0.00307 D122 -3.14148 0.00001 0.00067 -0.00070 -0.00003 -3.14151 D123 -3.14034 -0.00000 -0.00008 0.00017 0.00008 -3.14026 D124 -0.00167 0.00000 0.00034 -0.00032 0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000513 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.082226 0.000006 NO RMS Displacement 0.010667 0.000004 NO Predicted change in Energy=-1.015006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765323 -1.696809 2.599983 2 9 0 -3.555201 -1.000822 1.762970 3 9 0 -6.984723 -0.956028 -1.416309 4 8 0 -0.809766 0.241649 -1.257230 5 7 0 -2.125307 2.019162 0.709987 6 7 0 1.556704 -1.051659 0.252116 7 7 0 -1.853536 2.730574 -0.408738 8 7 0 -3.674150 3.563488 0.629905 9 7 0 8.632526 0.978189 -1.684532 10 6 0 -1.512721 -0.219041 -0.129385 11 6 0 -0.877934 -1.577793 0.293467 12 6 0 -1.370087 0.819079 1.011405 13 6 0 -2.995858 -0.430057 -0.468112 14 6 0 -0.819162 -2.557986 -0.882444 15 6 0 0.490833 -1.406060 0.901204 16 6 0 -3.943608 -0.805408 0.482419 17 6 0 -3.462918 -0.243121 -1.769071 18 6 0 2.660597 -0.982744 1.076144 19 6 0 -5.285486 -0.988453 0.197631 20 6 0 -4.800588 -0.415835 -2.107874 21 6 0 -3.215993 2.521902 1.305730 22 6 0 2.419700 -1.296866 2.385157 23 6 0 -5.689698 -0.785630 -1.112400 24 6 0 3.955220 -0.574625 0.497365 25 6 0 -2.809643 3.643451 -0.410861 26 6 0 5.153179 -0.715814 1.208981 27 6 0 3.991558 -0.031806 -0.792716 28 6 0 6.358132 -0.315969 0.653948 29 6 0 5.191125 0.369528 -1.359284 30 6 0 6.380107 0.229806 -0.634869 31 6 0 7.625810 0.643446 -1.215471 32 1 0 -1.529272 -1.994660 1.066482 33 1 0 -0.316808 1.086111 1.116136 34 1 0 -1.737596 0.427825 1.958959 35 1 0 -0.161240 -2.174416 -1.663023 36 1 0 -1.815739 -2.710429 -1.303570 37 1 0 -0.436229 -3.523429 -0.543569 38 1 0 -1.004160 1.189446 -1.354747 39 1 0 -2.747126 0.039202 -2.531176 40 1 0 -5.985162 -1.276743 0.971564 41 1 0 -5.150551 -0.268174 -3.122173 42 1 0 -3.627352 2.107674 2.214721 43 1 0 3.104940 -1.303442 3.219723 44 1 0 -2.877737 4.391484 -1.187394 45 1 0 5.154179 -1.152095 2.201562 46 1 0 3.065474 0.073526 -1.345192 47 1 0 7.280918 -0.430111 1.211056 48 1 0 5.210627 0.791300 -2.357699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455549 0.000000 3 F 8.760283 4.676691 0.000000 4 O 4.595281 4.266469 6.292045 0.000000 5 N 5.073092 3.503380 6.081678 2.959754 0.000000 6 N 2.560270 5.330745 8.703376 3.090461 4.816305 7 N 5.959239 4.640613 6.398071 2.829159 1.353333 8 N 7.159667 4.704350 5.964303 4.774996 2.188668 9 N 9.349095 12.819613 15.738857 9.480610 11.070155 10 C 3.850029 2.892043 5.669403 1.406562 2.467663 11 C 2.834514 3.108070 6.372032 2.391585 3.829819 12 C 3.662409 2.941363 6.369375 2.407091 1.449624 13 C 5.016408 2.369888 4.133614 2.419275 2.853848 14 C 3.921673 4.112042 6.392607 2.824626 5.019177 15 C 1.745202 4.156592 7.839472 3.010870 4.314267 16 C 5.239532 1.352352 3.588347 3.734123 3.366928 17 C 6.251388 3.613578 3.610511 2.745213 3.612874 18 C 2.534569 6.253656 9.962190 4.357430 5.661306 19 C 6.548691 2.333308 2.343771 4.864344 4.392606 20 C 7.401632 4.108118 2.353830 4.133103 4.585485 21 C 5.943356 3.568433 5.805929 4.190256 1.340617 22 C 1.715537 6.014499 10.149408 5.105238 5.870206 23 C 7.501955 3.587497 1.341076 4.988989 4.888030 24 C 3.981927 7.628226 11.112604 5.142956 6.614057 25 C 7.096755 5.181763 6.292648 4.035853 2.088763 26 C 4.706434 8.730637 12.420890 6.523469 7.791370 27 C 4.969027 8.026462 11.032759 4.831486 6.624245 28 C 6.080566 9.998657 13.517671 7.439241 8.799132 29 C 6.287549 9.387468 12.247923 6.003121 7.780318 30 C 6.760319 10.294388 13.440071 7.216768 8.795027 31 C 8.191506 11.687162 14.699195 8.445243 10.034155 32 H 2.775879 2.361609 6.083169 3.304300 4.073464 33 H 3.334284 3.906517 7.419211 2.566903 2.075141 34 H 3.345083 2.320157 6.390604 3.352522 2.059758 35 H 4.388604 4.963238 6.935795 2.534290 5.203348 36 H 4.788218 3.918182 5.459764 3.119117 5.149686 37 H 3.829124 4.627274 7.087736 3.850280 5.928297 38 H 5.205902 4.585330 6.354053 0.972429 2.491691 39 H 6.455991 4.491584 4.493399 2.327507 3.848641 40 H 6.956813 2.570441 2.608432 5.835903 5.082312 41 H 8.353539 5.191005 2.597557 4.751878 5.391609 42 H 5.823925 3.141978 5.817438 4.845129 2.127956 43 H 2.452065 6.824309 11.109221 6.144537 6.685354 44 H 8.042600 6.183896 6.746527 4.637080 3.129556 45 H 4.440440 8.721728 12.668084 7.033804 8.079145 46 H 4.897875 7.392444 10.103043 3.879882 5.912145 47 H 6.781344 10.865165 14.515100 8.485450 9.732784 48 H 7.108448 9.850450 12.355806 6.144777 8.045761 6 7 8 9 10 6 N 0.000000 7 N 5.135343 0.000000 8 N 6.985995 2.255473 0.000000 9 N 7.611711 10.707755 12.786503 0.000000 10 C 3.203150 2.982352 4.422196 10.333339 0.000000 11 C 2.491183 4.472909 5.862148 10.044620 1.558193 12 C 3.555599 2.429885 3.603613 10.360775 1.549013 13 C 4.650908 3.361251 4.196918 11.776339 1.535890 14 C 3.033313 5.409547 6.921748 10.123354 2.553192 15 C 1.297304 4.931912 6.489768 8.868926 2.546636 16 C 5.510637 4.203062 4.379682 12.885498 2.574363 17 C 5.471337 3.644650 4.504440 12.157241 2.548022 18 C 1.379258 6.030838 7.810017 6.865168 4.410570 19 C 6.842700 5.096776 4.848034 14.181724 3.864284 20 C 6.810946 4.633796 4.959768 13.511887 3.842293 21 C 6.054674 2.199826 1.323461 12.317148 3.531779 22 C 2.314034 6.502819 7.989928 7.767719 4.790466 23 C 7.378551 5.251187 5.100283 14.441763 4.328334 24 C 2.457760 6.744406 8.680370 5.389722 5.515218 25 C 6.445819 1.321927 1.355344 11.817322 4.084126 26 C 3.736711 7.974249 9.826977 4.831969 6.817054 27 C 2.839064 6.476365 8.585631 4.832600 5.547265 28 C 4.874056 8.822824 10.756275 3.509445 7.910331 29 C 4.222013 7.490349 9.630750 3.509914 6.841098 30 C 5.068935 8.608011 10.667762 2.595239 7.921724 31 C 6.470026 9.739863 11.816139 1.159978 9.243172 32 H 3.328016 4.960771 5.973617 10.939290 2.140839 33 H 2.970966 2.718645 4.200662 9.377952 2.164475 34 H 3.994321 3.304857 3.917781 11.005334 2.197768 35 H 2.807076 5.338167 7.107854 9.341826 2.828787 36 H 4.067561 5.514224 6.823052 11.086807 2.770838 37 H 3.273308 6.414008 7.879439 10.188655 3.499909 38 H 3.763321 1.997861 4.087023 9.644641 1.934938 39 H 5.240195 3.542136 4.824147 11.449672 2.712756 40 H 7.579447 5.918966 5.374509 15.027189 4.725839 41 H 7.548970 5.217808 5.562326 13.913786 4.710945 42 H 6.380254 3.227532 2.152493 12.914508 3.921747 43 H 3.356653 7.350204 8.737861 7.733807 5.806483 44 H 7.166886 2.100932 2.149983 12.015985 4.923373 45 H 4.092951 8.425963 10.131446 5.633715 7.124006 46 H 2.468566 5.668642 7.842408 5.650278 4.745909 47 H 5.837166 9.800608 11.674762 3.492075 8.897720 48 H 4.853739 7.580346 9.774971 3.492488 7.154690 11 12 13 14 15 11 C 0.000000 12 C 2.550028 0.000000 13 C 2.526441 2.528329 0.000000 14 C 1.531992 3.910851 3.072094 0.000000 15 C 1.507434 2.902828 3.870998 2.494879 0.000000 16 C 3.167119 3.088980 1.393783 3.833608 4.494489 17 C 3.566168 3.638579 1.394842 3.624107 4.910696 18 C 3.672584 4.415560 5.889455 4.292573 2.217584 19 C 4.447811 4.388594 2.448963 4.855724 5.833976 20 C 4.743817 4.798255 2.438456 4.684255 6.167190 21 C 4.826872 2.528558 3.450947 6.028115 5.416003 22 C 3.915160 4.552680 6.182295 4.770521 2.436097 23 C 5.075141 5.073922 2.792546 5.188087 6.529816 24 C 4.940374 5.528611 7.019297 5.350918 3.585575 25 C 5.611503 3.474513 4.078164 6.530102 6.173510 26 C 6.160803 6.704321 8.324728 6.590638 4.723202 27 C 5.223200 5.720672 7.006279 5.434396 4.124683 28 C 7.354101 7.819301 9.421739 7.674679 5.972825 29 C 6.584613 6.990834 8.274069 6.702333 5.509561 30 C 7.537133 7.944996 9.400635 7.724154 6.302311 31 C 8.917649 9.269088 10.701906 9.037568 7.719371 32 H 1.093422 2.818776 2.637013 2.149397 2.110590 33 H 2.843946 1.091637 3.462068 4.186422 2.628573 34 H 2.745066 1.089037 2.865285 4.222815 3.073740 35 H 2.167363 4.192241 3.536334 1.090546 2.755146 36 H 2.170914 4.244425 2.700142 1.092590 3.447126 37 H 2.163616 4.706104 4.015763 1.092499 2.725814 38 H 3.223377 2.422757 2.715838 3.781606 3.749796 39 H 3.753287 3.879991 2.130329 3.630531 4.935017 40 H 5.160836 5.068824 3.424250 5.636177 6.477668 41 H 5.624674 5.706180 3.422418 5.387073 7.021934 42 H 4.983290 2.864209 3.746526 6.264722 5.570557 43 H 4.949902 5.422880 7.182108 5.813797 3.495657 44 H 6.467181 4.457556 4.876328 7.254369 7.022893 45 H 6.341012 6.918673 8.606486 6.867927 4.847909 46 H 4.578485 5.077755 6.145129 4.714805 3.723472 47 H 8.290115 8.743010 10.413056 8.632606 6.866858 48 H 7.050664 7.393067 8.509328 7.053542 6.142092 16 17 18 19 20 16 C 0.000000 17 C 2.369903 0.000000 18 C 6.633211 6.792623 0.000000 19 C 1.383924 2.783019 7.994502 0.000000 20 C 2.756048 1.390676 8.131952 2.424535 0.000000 21 C 3.504034 4.142551 6.846135 4.222947 4.774298 22 C 6.659852 7.278267 1.367560 8.015627 8.549625 23 C 2.364882 2.384132 8.634582 1.385896 1.385003 24 C 7.902213 7.763723 1.475667 9.254823 9.136556 25 C 4.677197 4.168566 7.316857 5.287211 4.829235 26 C 9.126196 9.128491 2.510351 10.491086 10.496141 27 C 8.074112 7.521112 2.483622 9.378673 8.898255 28 C 10.314787 10.115797 3.780820 11.671946 11.495854 29 C 9.392322 8.685374 3.763445 10.678366 10.050448 30 C 10.435473 9.919435 4.269964 11.758541 11.295775 31 C 11.782761 11.137880 5.705202 13.090513 12.503353 32 H 2.753991 3.853211 4.310345 3.984532 4.823974 33 H 4.139217 4.470938 3.625838 5.462164 5.723142 34 H 2.927033 4.162344 4.702465 4.206619 5.160698 35 H 4.558883 3.826515 4.109244 5.579108 4.981370 36 H 3.368485 3.002914 5.355887 4.154269 3.849856 37 H 4.554339 4.628512 4.320751 5.521846 5.581382 38 H 3.999373 2.875657 4.904904 5.048058 4.190107 39 H 3.350626 1.082990 6.580320 3.865972 2.145448 40 H 2.151595 3.865382 8.651389 1.082418 3.409885 41 H 3.839064 2.163242 8.896657 3.399722 1.083089 42 H 3.403958 4.628593 7.098263 4.050193 5.140953 43 H 7.577790 8.315594 2.212514 8.923649 9.574367 44 H 5.561659 4.707478 8.042330 6.054691 5.258798 45 H 9.265278 9.531343 2.741021 10.631516 10.872474 46 H 7.296569 6.549796 2.672546 8.558425 7.918086 47 H 11.254410 11.151059 4.655209 12.619560 12.529097 48 H 9.716778 8.754821 4.630460 10.948317 10.086824 21 22 23 24 25 21 C 0.000000 22 C 6.892691 0.000000 23 C 4.786056 8.846276 0.000000 24 C 7.852912 2.538349 9.780609 0.000000 25 C 2.090377 7.718191 5.329506 8.023741 0.000000 26 C 8.974141 3.031983 11.088808 1.400513 9.221367 27 C 7.929293 3.764305 9.715820 1.400101 7.740133 28 C 10.007108 4.412538 12.185679 2.421860 10.042855 29 C 9.078252 4.947576 10.944755 2.421989 8.696573 30 C 10.055086 5.209233 12.121853 2.794484 9.805848 31 C 11.288479 6.620643 13.392373 4.229744 10.887889 32 H 4.827172 4.221398 4.849580 5.693860 5.967427 33 H 3.240789 3.844147 6.110461 4.625056 3.884062 34 H 2.645283 4.520986 5.150226 5.962325 4.135889 35 H 6.340380 4.880483 5.726758 4.916488 6.513795 36 H 6.012191 5.791702 4.330006 6.411630 6.492809 37 H 6.906014 4.657398 5.951307 5.391086 7.550820 38 H 3.707530 5.647251 5.090573 5.580117 3.189488 39 H 4.594070 7.256135 3.369274 7.380399 4.182135 40 H 4.712713 8.522931 2.161341 9.976424 6.016920 41 H 5.579727 9.417939 2.144208 9.803572 5.303948 42 H 1.080308 6.941669 4.867670 8.224320 3.149752 43 H 7.632223 1.079860 9.817386 2.943703 8.522628 44 H 3.134553 8.554723 5.891966 8.613359 1.080368 45 H 9.184800 2.744456 11.344880 2.162236 9.656318 46 H 7.244222 4.026227 8.800305 2.146337 6.937892 47 H 10.904517 5.075551 13.181871 3.404483 11.001998 48 H 9.350061 5.885949 11.083978 3.404877 8.732107 26 27 28 29 30 26 C 0.000000 27 C 2.413301 0.000000 28 C 1.385586 2.788236 0.000000 29 C 2.788439 1.386013 2.425884 0.000000 30 C 2.408180 2.408012 1.399787 1.399277 0.000000 31 C 3.720142 3.720548 2.454019 2.454263 1.435261 32 H 6.805211 6.147273 8.074610 7.525787 8.390537 33 H 5.759888 4.843085 6.836247 6.080997 6.974808 34 H 7.025180 6.372298 8.233900 7.682533 8.524333 35 H 6.214417 4.753308 7.164105 5.933947 7.044615 36 H 7.671846 6.415660 8.739422 7.654109 8.732928 37 H 6.495815 5.644360 7.608232 6.891126 7.781873 38 H 6.936536 5.173444 7.778462 6.249307 7.481077 39 H 8.773462 6.959680 9.652818 8.031082 9.324092 40 H 11.154983 10.207717 12.384704 11.534837 12.559864 41 H 11.185979 9.437181 12.112438 10.510219 11.806385 42 H 9.278002 8.465804 10.393265 9.672652 10.573352 43 H 2.929791 4.301490 4.259291 5.302670 5.285400 44 H 9.814413 8.179760 10.528624 9.017328 10.165260 45 H 1.084233 3.401829 2.131601 3.872510 3.384951 46 H 3.391957 1.083492 3.871675 2.146208 3.393490 47 H 2.146836 3.872162 1.083942 3.407830 2.157404 48 H 3.872453 2.147744 3.407760 1.084022 2.156640 31 32 33 34 35 31 C 0.000000 32 H 9.797063 0.000000 33 H 8.289604 3.311145 0.000000 34 H 9.889231 2.590047 1.778294 0.000000 35 H 8.293299 3.058435 4.287069 4.730255 0.000000 36 H 10.019935 2.492295 4.745049 4.527564 1.775918 37 H 9.100042 2.474701 4.900688 4.854752 1.774439 38 H 8.648347 4.034430 2.566786 3.478310 3.481540 39 H 10.473491 4.308469 4.506146 4.618603 3.512920 40 H 13.918650 4.514352 6.142819 4.682127 6.454838 41 H 12.949979 5.799935 6.569811 6.160404 5.536795 42 H 11.855119 4.748634 3.634581 2.541354 6.736997 43 H 6.625676 5.156564 4.673692 5.294995 5.938665 44 H 11.152268 6.905153 4.773898 5.187490 7.121561 45 H 4.583563 6.831313 6.009943 7.074713 6.650852 46 H 4.597641 5.586166 4.303870 5.840584 3.945370 47 H 2.675725 8.949199 7.748121 9.090050 8.166312 48 H 2.675753 8.056850 6.535058 8.188007 6.175355 36 37 38 39 40 36 H 0.000000 37 H 1.772462 0.000000 38 H 3.983756 4.815782 0.000000 39 H 3.151979 4.688622 2.396869 0.000000 40 H 4.961429 6.175265 6.025297 4.948311 0.000000 41 H 4.515849 6.282573 4.737194 2.494034 4.297961 42 H 6.234936 7.035677 4.523867 5.251372 4.308014 43 H 6.830291 5.624108 6.635131 8.313977 9.364021 44 H 7.181818 8.307908 3.713670 4.556881 6.815130 45 H 7.955760 6.664205 7.487007 9.287014 11.207736 46 H 5.619464 5.083562 4.219868 5.932458 9.439523 47 H 9.709396 8.497157 8.823198 10.713833 13.295226 48 H 7.921056 7.334503 6.307774 7.995098 11.861977 41 42 43 44 45 41 H 0.000000 42 H 6.037153 0.000000 43 H 10.461575 7.613770 0.000000 44 H 5.533666 4.165585 9.362013 0.000000 45 H 11.632322 9.367046 2.293237 10.330922 0.000000 46 H 8.412935 7.848863 4.768233 7.347885 4.294683 47 H 13.166036 11.244467 4.715532 11.497765 2.454666 48 H 10.443224 10.037417 6.318979 8.930430 4.956494 46 47 48 46 H 0.000000 47 H 4.955605 0.000000 48 H 2.478317 4.302785 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833156 0.0626756 0.0596871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0786273809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.0364865846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000183 -0.000055 -0.000633 Rot= 1.000000 0.000001 0.000050 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3455 3033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3128 596. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558061 A.U. after 9 cycles NFock= 9 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 -0.000010405 0.000011977 -0.000058481 2 9 0.000014405 0.000027370 0.000010965 3 9 0.000044689 0.000022714 0.000020152 4 8 0.000035130 0.000246301 -0.000016189 5 7 -0.000000239 -0.000049287 0.000092683 6 7 -0.000032523 -0.000084419 0.000076585 7 7 -0.000155848 0.000000507 -0.000042637 8 7 0.000282696 -0.000192508 -0.000052744 9 7 -0.000021088 -0.000007668 0.000012166 10 6 0.000008684 0.000020228 0.000026783 11 6 -0.000000713 -0.000059056 0.000016551 12 6 -0.000034617 0.000017002 0.000082832 13 6 -0.000049547 -0.000008478 -0.000043380 14 6 -0.000008286 -0.000092903 -0.000065351 15 6 -0.000082374 0.000093937 0.000032266 16 6 -0.000038157 -0.000022989 0.000031466 17 6 -0.000019139 0.000044796 -0.000023063 18 6 -0.000035960 0.000005446 0.000047017 19 6 0.000071552 0.000013521 0.000053988 20 6 -0.000000187 -0.000012248 0.000015792 21 6 -0.000087829 -0.000192328 0.000254144 22 6 0.000072785 0.000014038 0.000011959 23 6 -0.000057042 -0.000022222 -0.000077061 24 6 0.000074792 -0.000049547 0.000061373 25 6 0.000072988 0.000298912 -0.000276258 26 6 0.000063127 0.000001561 0.000007285 27 6 0.000027202 0.000103903 -0.000171288 28 6 -0.000060595 -0.000047985 0.000086569 29 6 -0.000049346 -0.000022756 0.000015913 30 6 0.000001079 0.000023878 -0.000066204 31 6 -0.000010815 0.000009155 -0.000004750 32 1 0.000004347 0.000006382 -0.000002098 33 1 0.000021802 -0.000015507 0.000030882 34 1 -0.000007484 -0.000002350 -0.000011404 35 1 0.000004538 0.000004594 0.000003250 36 1 0.000034805 -0.000021732 -0.000000936 37 1 -0.000001794 0.000009454 -0.000019386 38 1 -0.000075079 -0.000073415 -0.000056460 39 1 -0.000038232 0.000003256 0.000013038 40 1 -0.000012130 -0.000005150 0.000000909 41 1 -0.000010543 0.000004354 -0.000012920 42 1 -0.000008610 -0.000022952 0.000021939 43 1 0.000041252 -0.000003114 -0.000011147 44 1 0.000008082 0.000020709 -0.000032534 45 1 -0.000009729 -0.000010441 0.000018696 46 1 0.000033755 0.000004263 0.000008803 47 1 0.000009496 -0.000007201 0.000017209 48 1 -0.000008893 0.000017998 -0.000026927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298912 RMS 0.000070181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326254 RMS 0.000058495 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= -5.21D-06 DEPred=-1.02D-05 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 4.2426D-01 1.1458D-01 Trust test= 5.13D-01 RLast= 3.82D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00423 0.00683 0.00692 0.00851 Eigenvalues --- 0.00873 0.01088 0.01246 0.01466 0.01610 Eigenvalues --- 0.01668 0.01703 0.01727 0.01793 0.01839 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 0.02370 0.02446 0.02493 Eigenvalues --- 0.02560 0.02580 0.02698 0.03808 0.04864 Eigenvalues --- 0.04918 0.05319 0.05471 0.05605 0.05665 Eigenvalues --- 0.05885 0.06740 0.07416 0.09168 0.12668 Eigenvalues --- 0.14129 0.15712 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16044 0.16144 0.16890 Eigenvalues --- 0.17426 0.18876 0.19984 0.21748 0.22233 Eigenvalues --- 0.22430 0.22542 0.23014 0.23456 0.23754 Eigenvalues --- 0.24067 0.24332 0.24540 0.24835 0.24969 Eigenvalues --- 0.24999 0.25000 0.25000 0.25218 0.25692 Eigenvalues --- 0.26688 0.27530 0.28418 0.29044 0.29492 Eigenvalues --- 0.29871 0.31402 0.32602 0.33229 0.34386 Eigenvalues --- 0.34514 0.34530 0.34612 0.34835 0.35153 Eigenvalues --- 0.35215 0.35358 0.35486 0.35491 0.35568 Eigenvalues --- 0.35618 0.35692 0.35723 0.35934 0.36021 Eigenvalues --- 0.36261 0.38767 0.40008 0.41927 0.42519 Eigenvalues --- 0.43033 0.43155 0.44292 0.45420 0.46198 Eigenvalues --- 0.46598 0.46814 0.47175 0.47510 0.47644 Eigenvalues --- 0.47800 0.48181 0.48346 0.49486 0.51946 Eigenvalues --- 0.52840 0.53235 0.54860 0.56218 0.60499 Eigenvalues --- 0.61862 0.65104 1.27777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.65509972D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65827 0.35254 0.12583 -0.11400 -0.03824 RFO-DIIS coefs: 0.01559 Iteration 1 RMS(Cart)= 0.00816417 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29795 -0.00001 -0.00001 -0.00010 -0.00012 3.29784 R2 3.24190 0.00005 -0.00008 0.00016 0.00008 3.24198 R3 2.55558 0.00001 -0.00001 -0.00001 -0.00002 2.55555 R4 2.53427 -0.00005 0.00004 -0.00005 -0.00000 2.53426 R5 2.65802 0.00010 -0.00013 0.00029 0.00016 2.65817 R6 1.83762 -0.00005 -0.00004 0.00004 0.00001 1.83763 R7 2.55743 0.00021 -0.00025 0.00050 0.00025 2.55768 R8 2.73939 -0.00015 -0.00004 -0.00002 -0.00006 2.73934 R9 2.53340 -0.00011 0.00011 -0.00024 -0.00014 2.53326 R10 2.45155 -0.00001 0.00001 -0.00001 0.00000 2.45155 R11 2.60642 0.00005 -0.00007 0.00007 0.00000 2.60642 R12 2.49808 -0.00008 0.00005 -0.00010 -0.00005 2.49803 R13 2.50098 0.00010 -0.00015 0.00027 0.00012 2.50110 R14 2.56123 0.00008 -0.00002 0.00001 -0.00000 2.56123 R15 2.19204 -0.00003 0.00001 -0.00004 -0.00003 2.19201 R16 2.94456 0.00010 -0.00045 0.00063 0.00018 2.94474 R17 2.92721 -0.00006 -0.00013 0.00007 -0.00006 2.92715 R18 2.90241 0.00009 0.00016 -0.00013 0.00002 2.90244 R19 2.89505 0.00012 -0.00001 0.00017 0.00016 2.89521 R20 2.84864 0.00004 -0.00015 0.00025 0.00010 2.84874 R21 2.06627 -0.00001 -0.00000 0.00004 0.00004 2.06630 R22 2.06289 0.00002 0.00003 -0.00001 0.00002 2.06291 R23 2.05798 -0.00001 0.00000 0.00000 0.00000 2.05798 R24 2.63387 0.00002 0.00008 -0.00007 0.00001 2.63388 R25 2.63587 0.00004 -0.00001 -0.00000 -0.00002 2.63585 R26 2.06083 -0.00000 0.00007 -0.00009 -0.00003 2.06081 R27 2.06469 -0.00003 -0.00004 0.00002 -0.00001 2.06468 R28 2.06452 -0.00001 0.00001 -0.00001 -0.00001 2.06452 R29 2.61524 -0.00004 0.00003 -0.00005 -0.00003 2.61521 R30 2.62800 0.00001 -0.00001 0.00005 0.00004 2.62804 R31 2.04655 -0.00003 -0.00000 -0.00003 -0.00003 2.04652 R32 2.58431 -0.00005 0.00004 -0.00008 -0.00003 2.58428 R33 2.78861 0.00006 -0.00005 0.00011 0.00005 2.78866 R34 2.61896 0.00005 -0.00006 0.00009 0.00004 2.61900 R35 2.04547 0.00001 -0.00001 0.00001 0.00000 2.04548 R36 2.61728 -0.00001 -0.00003 -0.00001 -0.00004 2.61723 R37 2.04674 0.00002 -0.00001 0.00002 0.00001 2.04675 R38 2.04149 0.00003 -0.00004 0.00009 0.00005 2.04153 R39 2.04064 0.00002 -0.00002 0.00003 0.00002 2.04066 R40 2.64659 0.00001 0.00001 -0.00004 -0.00003 2.64656 R41 2.64581 0.00015 -0.00010 0.00019 0.00009 2.64590 R42 2.04160 0.00004 -0.00006 0.00013 0.00007 2.04167 R43 2.61838 -0.00008 0.00005 -0.00012 -0.00007 2.61831 R44 2.04890 0.00002 -0.00002 0.00008 0.00005 2.04896 R45 2.61918 -0.00007 0.00004 -0.00007 -0.00003 2.61915 R46 2.04750 -0.00003 0.00003 -0.00005 -0.00002 2.04748 R47 2.64521 0.00010 -0.00005 0.00011 0.00006 2.64527 R48 2.04835 0.00002 -0.00001 0.00004 0.00003 2.04838 R49 2.64425 0.00002 -0.00001 -0.00000 -0.00001 2.64424 R50 2.04850 0.00003 -0.00002 0.00006 0.00003 2.04854 R51 2.71225 -0.00003 0.00002 -0.00001 0.00001 2.71226 A1 1.56174 0.00006 -0.00011 0.00025 0.00015 1.56189 A2 1.87521 0.00000 -0.00039 0.00054 0.00016 1.87537 A3 2.09722 -0.00012 -0.00028 0.00033 0.00005 2.09727 A4 1.91091 0.00006 0.00014 -0.00015 -0.00001 1.91090 A5 2.26778 0.00006 0.00005 -0.00006 -0.00001 2.26777 A6 1.95228 0.00006 -0.00014 0.00027 0.00012 1.95241 A7 1.79168 0.00014 -0.00058 0.00105 0.00047 1.79215 A8 1.79030 0.00033 -0.00072 0.00149 0.00077 1.79107 A9 1.87508 0.00011 -0.00043 0.00088 0.00045 1.87553 A10 1.90181 -0.00004 -0.00039 0.00036 -0.00003 1.90178 A11 1.92918 -0.00003 0.00009 0.00008 0.00017 1.92935 A12 1.92520 -0.00011 -0.00030 0.00008 -0.00022 1.92498 A13 1.91075 0.00002 0.00052 -0.00055 -0.00003 1.91072 A14 1.92135 0.00004 0.00049 -0.00080 -0.00032 1.92103 A15 1.94470 0.00010 0.00015 0.00011 0.00026 1.94496 A16 1.96057 -0.00008 -0.00059 0.00063 0.00004 1.96061 A17 1.85629 -0.00002 0.00006 -0.00015 -0.00009 1.85620 A18 1.92571 0.00001 -0.00011 0.00026 0.00015 1.92586 A19 1.89818 -0.00001 0.00039 -0.00043 -0.00003 1.89815 A20 1.87476 -0.00001 0.00013 -0.00050 -0.00037 1.87439 A21 1.93233 -0.00015 -0.00022 0.00011 -0.00011 1.93223 A22 1.89664 0.00000 -0.00012 0.00009 -0.00002 1.89662 A23 1.87814 0.00010 0.00034 -0.00027 0.00007 1.87821 A24 1.90016 0.00003 -0.00016 0.00014 -0.00002 1.90014 A25 1.94866 0.00004 0.00019 -0.00014 0.00005 1.94871 A26 1.90711 -0.00002 -0.00004 0.00007 0.00003 1.90714 A27 2.14507 -0.00015 0.00027 -0.00066 -0.00039 2.14468 A28 2.10672 0.00015 -0.00018 0.00050 0.00032 2.10704 A29 2.03139 0.00000 -0.00009 0.00015 0.00006 2.03145 A30 1.92571 -0.00002 0.00005 -0.00016 -0.00011 1.92560 A31 1.92850 0.00004 0.00003 0.00009 0.00012 1.92862 A32 1.91853 0.00001 -0.00000 0.00005 0.00005 1.91857 A33 1.90019 -0.00001 -0.00003 0.00004 0.00002 1.90021 A34 1.89798 -0.00000 -0.00005 0.00002 -0.00003 1.89794 A35 1.89227 -0.00002 0.00000 -0.00003 -0.00003 1.89224 A36 1.98593 -0.00008 0.00016 -0.00031 -0.00015 1.98578 A37 2.11329 0.00001 -0.00013 0.00016 0.00003 2.11331 A38 2.18393 0.00007 -0.00002 0.00014 0.00012 2.18405 A39 2.08218 -0.00002 0.00015 -0.00022 -0.00007 2.08212 A40 2.04230 0.00002 -0.00017 0.00029 0.00012 2.04242 A41 2.15868 0.00000 0.00002 -0.00007 -0.00005 2.15864 A42 2.13255 -0.00001 0.00006 -0.00010 -0.00004 2.13251 A43 2.06005 0.00002 0.00003 0.00005 0.00008 2.06012 A44 2.09057 -0.00002 -0.00009 0.00005 -0.00004 2.09053 A45 2.00359 0.00000 0.00003 -0.00001 0.00002 2.00361 A46 2.07334 0.00010 -0.00014 0.00029 0.00015 2.07349 A47 2.20618 -0.00010 0.00010 -0.00027 -0.00016 2.20602 A48 2.04650 0.00000 0.00001 0.00000 0.00001 2.04651 A49 2.11163 0.00001 -0.00001 0.00002 0.00002 2.11165 A50 2.12505 -0.00001 -0.00001 -0.00002 -0.00003 2.12503 A51 2.06638 -0.00000 0.00001 -0.00001 -0.00001 2.06637 A52 2.12001 0.00000 -0.00002 0.00003 0.00001 2.12002 A53 2.09680 -0.00000 0.00001 -0.00001 0.00000 2.09680 A54 1.92821 -0.00024 0.00034 -0.00079 -0.00046 1.92776 A55 2.14113 0.00011 -0.00009 0.00035 0.00026 2.14139 A56 2.21383 0.00013 -0.00025 0.00045 0.00020 2.21402 A57 1.92121 -0.00005 0.00006 -0.00020 -0.00013 1.92107 A58 2.11034 0.00006 -0.00011 0.00029 0.00018 2.11051 A59 2.25155 -0.00001 0.00005 -0.00010 -0.00004 2.25151 A60 2.06833 -0.00001 0.00001 -0.00004 -0.00004 2.06830 A61 2.08398 0.00001 0.00000 0.00001 0.00002 2.08400 A62 2.13087 0.00000 -0.00001 0.00003 0.00002 2.13089 A63 2.12147 -0.00010 0.00015 -0.00030 -0.00015 2.12131 A64 2.08448 0.00007 -0.00011 0.00022 0.00011 2.08459 A65 2.07724 0.00003 -0.00003 0.00008 0.00004 2.07728 A66 2.00354 -0.00029 0.00081 -0.00158 -0.00077 2.00276 A67 2.12337 0.00013 -0.00038 0.00073 0.00035 2.12372 A68 2.15626 0.00016 -0.00043 0.00085 0.00043 2.15669 A69 2.10741 -0.00002 0.00002 -0.00005 -0.00003 2.10739 A70 2.10193 -0.00000 0.00002 -0.00006 -0.00004 2.10190 A71 2.07377 0.00002 -0.00004 0.00010 0.00006 2.07383 A72 2.10758 -0.00002 0.00002 -0.00007 -0.00005 2.10753 A73 2.07755 0.00002 -0.00003 0.00005 0.00002 2.07757 A74 2.09805 0.00000 0.00000 0.00002 0.00003 2.09807 A75 2.08862 -0.00000 0.00000 0.00002 0.00002 2.08864 A76 2.09910 -0.00001 0.00001 -0.00003 -0.00001 2.09909 A77 2.09545 0.00002 -0.00002 0.00001 -0.00001 2.09544 A78 2.08848 -0.00002 0.00002 -0.00000 0.00002 2.08850 A79 2.09986 0.00000 -0.00000 -0.00001 -0.00001 2.09985 A80 2.09484 0.00002 -0.00001 0.00001 -0.00000 2.09484 A81 2.09700 0.00004 -0.00003 0.00003 -0.00001 2.09700 A82 2.09261 -0.00002 0.00002 -0.00002 -0.00000 2.09260 A83 2.09357 -0.00002 0.00001 -0.00000 0.00001 2.09358 A84 3.14160 -0.00001 -0.00033 0.00086 0.00053 3.14213 A85 3.14108 0.00000 -0.00004 0.00008 0.00005 3.14112 D1 0.00680 0.00000 0.00007 -0.00004 0.00003 0.00683 D2 3.13969 -0.00001 0.00041 -0.00086 -0.00045 3.13924 D3 -0.00537 0.00001 -0.00049 0.00077 0.00028 -0.00509 D4 3.12305 0.00000 -0.00017 0.00020 0.00003 3.12308 D5 -2.83871 -0.00001 0.00077 -0.00238 -0.00161 -2.84032 D6 -0.75291 -0.00009 -0.00005 -0.00158 -0.00163 -0.75454 D7 1.36063 -0.00009 0.00035 -0.00229 -0.00194 1.35869 D8 3.03425 0.00005 0.00028 0.00050 0.00078 3.03503 D9 0.00960 0.00005 0.00096 -0.00044 0.00053 0.01013 D10 -1.03089 0.00004 0.00089 0.00000 0.00090 -1.02999 D11 1.05518 -0.00001 0.00050 0.00030 0.00079 1.05598 D12 3.11835 0.00001 0.00058 0.00028 0.00085 3.11920 D13 1.96676 0.00004 0.00005 0.00116 0.00121 1.96797 D14 -2.23035 -0.00001 -0.00035 0.00145 0.00111 -2.22925 D15 -0.16719 0.00001 -0.00027 0.00143 0.00116 -0.16602 D16 -0.01589 -0.00004 -0.00098 0.00056 -0.00042 -0.01631 D17 3.13223 -0.00002 -0.00045 0.00033 -0.00012 3.13211 D18 -3.02554 -0.00003 -0.00018 -0.00053 -0.00071 -3.02625 D19 0.12258 -0.00000 0.00035 -0.00076 -0.00041 0.12217 D20 -0.00615 -0.00001 0.00037 -0.00071 -0.00034 -0.00649 D21 -3.13864 0.00001 0.00002 0.00015 0.00017 -3.13847 D22 0.00188 0.00001 -0.00078 0.00135 0.00057 0.00245 D23 -3.12717 0.00001 -0.00017 0.00041 0.00024 -3.12693 D24 -0.00048 -0.00004 -0.00067 0.00020 -0.00047 -0.00096 D25 3.13520 -0.00001 -0.00027 0.00020 -0.00007 3.13513 D26 0.01442 0.00002 0.00052 -0.00039 0.00013 0.01454 D27 -3.13404 -0.00001 -0.00004 -0.00015 -0.00019 -3.13423 D28 -0.00864 0.00001 0.00011 0.00012 0.00023 -0.00841 D29 3.13900 -0.00001 -0.00029 0.00011 -0.00018 3.13881 D30 -0.92500 0.00000 0.00527 0.00021 0.00548 -0.91951 D31 1.24593 0.00004 0.00480 0.00111 0.00591 1.25184 D32 -2.99095 -0.00002 0.00468 0.00076 0.00543 -2.98552 D33 -2.99580 0.00004 0.00617 -0.00079 0.00538 -2.99042 D34 -0.82487 0.00008 0.00570 0.00011 0.00581 -0.81906 D35 1.22143 0.00002 0.00557 -0.00024 0.00533 1.22676 D36 1.17060 0.00005 0.00542 0.00052 0.00593 1.17653 D37 -2.94167 0.00008 0.00495 0.00141 0.00636 -2.93530 D38 -0.89536 0.00002 0.00482 0.00106 0.00588 -0.88948 D39 1.23383 -0.00011 -0.00324 -0.00040 -0.00363 1.23019 D40 -0.85013 -0.00004 -0.00286 -0.00067 -0.00353 -0.85366 D41 -2.95717 -0.00006 -0.00283 -0.00076 -0.00358 -2.96075 D42 -2.99497 -0.00007 -0.00417 0.00093 -0.00324 -2.99820 D43 1.20426 0.00000 -0.00380 0.00067 -0.00313 1.20113 D44 -0.90278 -0.00001 -0.00376 0.00058 -0.00319 -0.90596 D45 -0.88449 -0.00008 -0.00340 -0.00022 -0.00362 -0.88812 D46 -2.96845 -0.00001 -0.00303 -0.00049 -0.00352 -2.97197 D47 1.20770 -0.00003 -0.00299 -0.00058 -0.00357 1.20413 D48 -3.07197 0.00007 -0.00001 0.00065 0.00064 -3.07133 D49 0.06379 0.00005 0.00005 0.00027 0.00032 0.06412 D50 1.14905 -0.00006 0.00015 -0.00014 0.00001 1.14906 D51 -1.99837 -0.00008 0.00021 -0.00052 -0.00031 -1.99868 D52 -0.97007 0.00003 -0.00012 0.00063 0.00050 -0.96957 D53 2.16570 0.00002 -0.00007 0.00025 0.00018 2.16588 D54 1.11771 -0.00001 -0.00126 0.00120 -0.00006 1.11766 D55 -0.98456 -0.00002 -0.00127 0.00119 -0.00008 -0.98464 D56 -3.07236 -0.00002 -0.00129 0.00115 -0.00014 -3.07251 D57 -1.07270 0.00001 -0.00052 0.00011 -0.00041 -1.07311 D58 3.10821 0.00000 -0.00054 0.00010 -0.00044 3.10778 D59 1.02041 -0.00000 -0.00056 0.00006 -0.00050 1.01991 D60 -3.12483 0.00002 -0.00085 0.00082 -0.00003 -3.12486 D61 1.05608 0.00001 -0.00087 0.00081 -0.00005 1.05603 D62 -1.03172 0.00000 -0.00088 0.00077 -0.00012 -1.03184 D63 1.92846 -0.00005 -0.00071 0.00036 -0.00036 1.92810 D64 -1.22286 -0.00006 -0.00033 -0.00056 -0.00090 -1.22376 D65 -2.17334 0.00003 -0.00103 0.00116 0.00013 -2.17321 D66 0.95853 0.00002 -0.00065 0.00024 -0.00041 0.95812 D67 -0.10681 0.00002 -0.00054 0.00050 -0.00005 -0.10685 D68 3.02506 0.00001 -0.00016 -0.00042 -0.00059 3.02447 D69 -0.00412 0.00001 0.00017 -0.00024 -0.00007 -0.00419 D70 3.13127 -0.00000 0.00000 -0.00014 -0.00013 3.13114 D71 -3.14012 0.00003 0.00012 0.00012 0.00024 -3.13988 D72 -0.00473 0.00001 -0.00005 0.00023 0.00017 -0.00456 D73 -3.13298 -0.00000 0.00005 -0.00004 0.00001 -3.13297 D74 0.01599 0.00000 0.00012 0.00002 0.00013 0.01612 D75 0.00316 -0.00002 0.00010 -0.00040 -0.00030 0.00286 D76 -3.13106 -0.00001 0.00017 -0.00034 -0.00017 -3.13123 D77 3.13835 -0.00001 -0.00019 0.00016 -0.00003 3.13831 D78 -0.00167 -0.00001 -0.00016 0.00012 -0.00004 -0.00171 D79 0.00282 0.00000 -0.00003 0.00006 0.00003 0.00286 D80 -3.13719 0.00000 0.00000 0.00002 0.00002 -3.13717 D81 0.00015 0.00001 -0.00007 0.00029 0.00021 0.00036 D82 -3.14090 0.00000 0.00003 0.00001 0.00005 -3.14085 D83 3.13424 0.00001 -0.00014 0.00023 0.00008 3.13432 D84 -0.00681 -0.00000 -0.00004 -0.00005 -0.00008 -0.00689 D85 0.00323 -0.00001 0.00082 -0.00135 -0.00054 0.00270 D86 -3.12382 -0.00001 0.00047 -0.00072 -0.00026 -3.12407 D87 3.13117 -0.00000 0.00015 -0.00033 -0.00018 3.13099 D88 0.00412 -0.00000 -0.00020 0.00030 0.00010 0.00422 D89 -2.93610 0.00001 -0.00048 0.00139 0.00092 -2.93518 D90 0.20657 0.00002 -0.00069 0.00201 0.00133 0.20790 D91 0.21964 0.00000 0.00021 0.00033 0.00055 0.22018 D92 -2.92087 0.00002 0.00000 0.00095 0.00095 -2.91992 D93 -3.14148 0.00001 -0.00013 0.00034 0.00020 -3.14128 D94 0.00083 -0.00001 0.00006 -0.00019 -0.00013 0.00069 D95 -0.00148 0.00001 -0.00016 0.00038 0.00021 -0.00127 D96 3.14083 -0.00001 0.00003 -0.00015 -0.00012 3.14071 D97 3.14007 -0.00001 0.00018 -0.00051 -0.00032 3.13975 D98 -0.00224 0.00000 -0.00001 0.00003 0.00001 -0.00223 D99 -0.00206 -0.00001 0.00008 -0.00024 -0.00016 -0.00222 D100 3.13881 0.00001 -0.00012 0.00029 0.00018 3.13899 D101 -3.13143 0.00001 -0.00018 0.00051 0.00033 -3.13110 D102 0.02304 0.00001 -0.00012 0.00040 0.00028 0.02332 D103 0.00908 -0.00000 0.00003 -0.00010 -0.00008 0.00900 D104 -3.11963 -0.00001 0.00009 -0.00021 -0.00013 -3.11976 D105 3.13348 -0.00001 0.00017 -0.00049 -0.00032 3.13316 D106 -0.00570 -0.00001 0.00012 -0.00038 -0.00026 -0.00596 D107 -0.00706 0.00000 -0.00003 0.00011 0.00008 -0.00698 D108 3.13695 0.00001 -0.00009 0.00022 0.00013 3.13708 D109 -0.00506 0.00000 -0.00003 0.00007 0.00004 -0.00501 D110 -3.14006 -0.00000 0.00006 -0.00011 -0.00005 -3.14012 D111 3.12386 0.00001 -0.00008 0.00018 0.00009 3.12395 D112 -0.01115 0.00000 0.00000 -0.00000 -0.00000 -0.01115 D113 0.00106 -0.00000 0.00003 -0.00009 -0.00006 0.00100 D114 -3.13879 0.00000 -0.00008 0.00016 0.00008 -3.13871 D115 3.14020 -0.00001 0.00009 -0.00020 -0.00011 3.14009 D116 0.00035 0.00000 -0.00002 0.00005 0.00003 0.00038 D117 -0.00109 -0.00000 0.00003 -0.00004 -0.00002 -0.00110 D118 -3.13969 -0.00001 0.00014 -0.00028 -0.00014 -3.13983 D119 3.13394 0.00000 -0.00006 0.00014 0.00008 3.13401 D120 -0.00467 -0.00000 0.00005 -0.00010 -0.00005 -0.00472 D121 0.00307 0.00000 -0.00003 0.00005 0.00002 0.00310 D122 -3.14151 0.00001 -0.00014 0.00029 0.00015 -3.14136 D123 -3.14026 -0.00001 0.00008 -0.00020 -0.00012 -3.14037 D124 -0.00165 0.00000 -0.00003 0.00004 0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000326 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.035888 0.000006 NO RMS Displacement 0.008165 0.000004 NO Predicted change in Energy=-2.796753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761636 -1.701439 2.594936 2 9 0 -3.548286 -1.000481 1.766466 3 9 0 -6.992176 -0.955867 -1.397318 4 8 0 -0.815428 0.238619 -1.265935 5 7 0 -2.118792 2.018909 0.703526 6 7 0 1.556064 -1.052648 0.249295 7 7 0 -1.847332 2.728215 -0.416769 8 7 0 -3.661943 3.568509 0.625164 9 7 0 8.633508 0.986663 -1.672360 10 6 0 -1.514093 -0.221556 -0.135115 11 6 0 -0.878408 -1.580469 0.286222 12 6 0 -1.366641 0.816881 1.004729 13 6 0 -2.998756 -0.431921 -0.467561 14 6 0 -0.817280 -2.559018 -0.891048 15 6 0 0.489354 -1.408416 0.896256 16 6 0 -3.942434 -0.805922 0.487553 17 6 0 -3.471540 -0.245480 -1.766513 18 6 0 2.658690 -0.984022 1.075044 19 6 0 -5.285679 -0.988318 0.208929 20 6 0 -4.810830 -0.417739 -2.099184 21 6 0 -3.206335 2.525893 1.301250 22 6 0 2.416205 -1.300457 2.383188 23 6 0 -5.695641 -0.786290 -1.099458 24 6 0 3.953983 -0.574185 0.498911 25 6 0 -2.799790 3.644861 -0.417820 26 6 0 5.150899 -0.716585 1.212013 27 6 0 3.991983 -0.028058 -0.789777 28 6 0 6.356470 -0.314814 0.659812 29 6 0 5.192226 0.375214 -1.353492 30 6 0 6.380162 0.234221 -0.627621 31 6 0 7.626547 0.650033 -1.205214 32 1 0 -1.530202 -1.999127 1.057912 33 1 0 -0.312416 1.080931 1.107584 34 1 0 -1.733800 0.427387 1.953144 35 1 0 -0.158888 -2.173567 -1.670282 36 1 0 -1.813174 -2.712034 -1.313563 37 1 0 -0.433615 -3.524510 -0.553153 38 1 0 -1.011046 1.186117 -1.363971 39 1 0 -2.759084 0.035947 -2.532040 40 1 0 -5.982083 -1.275532 0.986207 41 1 0 -5.165295 -0.270522 -3.111988 42 1 0 -3.617162 2.114183 2.211654 43 1 0 3.100337 -1.307917 3.218666 44 1 0 -2.867032 4.392353 -1.194997 45 1 0 5.150526 -1.155296 2.203554 46 1 0 3.066684 0.078324 -1.343345 47 1 0 7.278463 -0.429864 1.218070 48 1 0 5.213044 0.799610 -2.350787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444449 0.000000 3 F 8.753032 4.676740 0.000000 4 O 4.599705 4.266068 6.292556 0.000000 5 N 5.071025 3.505711 6.083807 2.957527 0.000000 6 N 2.560094 5.325309 8.705923 3.096331 4.810962 7 N 5.958097 4.643590 6.403386 2.825597 1.353464 8 N 7.156843 4.710749 5.970835 4.771485 2.188313 9 N 9.348908 12.812898 15.748367 9.487210 11.059942 10 C 3.849958 2.891483 5.669371 1.406644 2.467522 11 C 2.834527 3.107371 6.372016 2.392121 3.829911 12 C 3.660637 2.939833 6.368603 2.407102 1.449594 13 C 5.013094 2.369836 4.133566 2.419493 2.855232 14 C 3.921798 4.117015 6.399667 2.822644 5.019364 15 C 1.745141 4.150447 7.838275 3.015004 4.311163 16 C 5.231758 1.352340 3.588335 3.734160 3.369271 17 C 6.249947 3.613565 3.610516 2.745881 3.613652 18 C 2.534477 6.245389 9.962559 4.364004 5.655082 19 C 6.540000 2.333368 2.343760 4.864539 4.395135 20 C 7.398313 4.108146 2.353819 4.133805 4.586885 21 C 5.940434 3.573328 5.808401 4.187899 1.340544 22 C 1.715582 6.003789 10.145373 5.111586 5.865633 23 C 7.495497 3.587553 1.341074 4.989452 4.890168 24 C 3.981847 7.620529 11.115743 5.150011 6.606406 25 C 7.095307 5.187538 6.300969 4.032303 2.089233 26 C 4.706171 8.721458 12.422565 6.530674 7.783951 27 C 4.969067 8.020950 11.040003 4.838290 6.615255 28 C 6.080263 9.989945 13.521430 7.446537 8.790804 29 C 6.287503 9.382069 12.256971 6.009845 7.770717 30 C 6.760140 10.287381 13.447236 7.223848 8.785743 31 C 8.191310 11.680410 14.707919 8.452213 10.024408 32 H 2.775533 2.360509 6.078627 3.304342 4.076351 33 H 3.332775 3.903492 7.419048 2.568288 2.075105 34 H 3.342304 2.316465 6.386666 3.352836 2.059783 35 H 4.388890 4.967432 6.946302 2.532426 5.201254 36 H 4.788247 3.927671 5.469295 3.115144 5.152074 37 H 3.829188 4.631688 7.094030 3.849024 5.928622 38 H 5.210885 4.584586 6.353198 0.972434 2.489014 39 H 6.457543 4.491567 4.493368 2.328496 3.848506 40 H 6.946017 2.570569 2.608384 5.836019 5.085103 41 H 8.351348 5.191038 2.597553 4.752733 5.392663 42 H 5.820631 3.147073 5.817268 4.843663 2.128060 43 H 2.452227 6.812311 11.103605 6.151149 6.680794 44 H 8.041464 6.190075 6.757308 4.633316 3.130095 45 H 4.440023 8.711162 12.666936 7.040808 8.072710 46 H 4.898047 7.388679 10.112029 3.886192 5.902941 47 H 6.780981 10.855636 14.517853 8.492834 9.724693 48 H 7.108478 9.846471 12.367627 6.150942 8.035629 6 7 8 9 10 6 N 0.000000 7 N 5.130465 0.000000 8 N 6.980255 2.254890 0.000000 9 N 7.611948 10.698483 12.771948 0.000000 10 C 3.203802 2.981866 4.422202 10.334249 0.000000 11 C 2.491308 4.471887 5.863013 10.045037 1.558289 12 C 3.550778 2.430003 3.603322 10.353677 1.548980 13 C 4.652480 3.363751 4.199680 11.780216 1.535903 14 C 3.033528 5.407475 6.923698 10.124213 2.553569 15 C 1.297305 4.929082 6.486643 8.869128 2.546794 16 C 5.509185 4.206825 4.385574 12.885376 2.574110 17 C 5.476477 3.647290 4.505872 12.167959 2.548261 18 C 1.379259 6.025815 7.802456 6.865149 4.411117 19 C 6.842165 5.101602 4.855352 14.183919 3.864085 20 C 6.815849 4.637874 4.963083 13.524228 3.842465 21 C 6.049216 2.199866 1.323525 12.304206 3.532040 22 C 2.314034 6.499823 7.983818 7.767448 4.790941 23 C 7.380875 5.256167 5.106322 14.449778 4.328306 24 C 2.457895 6.737920 8.670650 5.389677 5.515994 25 C 6.440892 1.321899 1.355342 11.805092 4.084375 26 C 3.736656 7.968363 9.816954 4.832103 6.817765 27 C 2.839569 6.467904 8.574376 4.832429 5.548233 28 C 4.874096 8.815975 10.744766 3.509668 7.911154 29 C 4.222486 7.481273 9.618135 3.509696 6.842170 30 C 5.069214 8.599775 10.655084 2.595229 7.922724 31 C 6.470354 9.731129 11.802449 1.159963 9.244245 32 H 3.327871 4.962158 5.977471 10.939393 2.140871 33 H 2.963112 2.719037 4.200012 9.368379 2.164439 34 H 3.989588 3.305024 3.917641 10.997188 2.197777 35 H 2.807542 5.333817 7.107172 9.343087 2.829075 36 H 4.067905 5.513775 6.828017 11.087933 2.771402 37 H 3.273049 6.412002 7.881716 10.189015 3.500242 38 H 3.768918 1.993649 4.081631 9.651544 1.935119 39 H 5.247986 3.543159 4.823079 11.464469 2.713220 40 H 7.577360 5.924061 5.383134 15.026676 4.725586 41 H 7.555568 5.221638 5.564578 13.930542 4.711205 42 H 6.375103 3.227683 2.152677 12.900999 3.922486 43 H 3.356651 7.347528 8.731220 7.733254 5.806977 44 H 7.162248 2.101139 2.150253 12.003709 4.923612 45 H 4.092655 8.421269 10.122513 5.633992 7.124492 46 H 2.469326 5.659331 7.831401 5.650032 4.746922 47 H 5.837143 9.794198 11.663233 3.492461 8.898513 48 H 4.854357 7.570261 9.761582 3.492109 7.155861 11 12 13 14 15 11 C 0.000000 12 C 2.549885 0.000000 13 C 2.526504 2.528032 0.000000 14 C 1.532077 3.910558 3.076153 0.000000 15 C 1.507487 2.899730 3.870458 2.495121 0.000000 16 C 3.166814 3.087988 1.393790 3.839333 4.491189 17 C 3.566546 3.638543 1.394833 3.628222 4.912376 18 C 3.672745 4.410384 5.889918 4.292843 2.217678 19 C 4.447545 4.387585 2.448925 4.862473 5.830944 20 C 4.744054 4.798021 2.438444 4.689682 6.168148 21 C 4.828223 2.528462 3.452601 6.030761 5.413033 22 C 3.915373 4.548977 6.180851 4.770746 2.436263 23 C 5.075093 5.073263 2.792501 5.194652 6.528712 24 C 4.940632 5.522677 7.021031 5.351308 3.585733 25 C 5.611725 3.474914 4.081938 6.530115 6.170970 26 C 6.160838 6.698717 8.325795 6.590643 4.723170 27 C 5.223836 5.713933 7.009804 5.435533 4.125107 28 C 7.354244 7.813203 9.423637 7.674914 5.972849 29 C 6.585284 6.983911 8.278196 6.703561 5.509965 30 C 7.537576 7.938326 9.403907 7.724943 6.302546 31 C 8.918172 9.262242 10.705691 9.038524 7.719645 32 H 1.093441 2.821256 2.634360 2.149461 2.110373 33 H 2.842188 1.091646 3.462113 4.183138 2.623803 34 H 2.746235 1.089037 2.863274 4.224695 3.070765 35 H 2.167345 4.190123 3.541852 1.090531 2.755501 36 H 2.171068 4.245835 2.705593 1.092584 3.447369 37 H 2.163721 4.705870 4.018878 1.092496 2.725896 38 H 3.224086 2.423535 2.715251 3.779846 3.753854 39 H 3.753977 3.880398 2.130356 3.632809 4.938799 40 H 5.160471 5.067626 3.424232 5.643280 6.473426 41 H 5.625050 5.706100 3.422416 5.392126 7.023950 42 H 4.985831 2.864350 3.747435 6.269363 5.567984 43 H 4.950144 5.419426 7.180151 5.814011 3.495844 44 H 6.467089 4.458023 4.880588 7.253650 7.020512 45 H 6.340740 6.913765 8.606331 6.867438 4.847642 46 H 4.579393 5.070828 6.149546 4.716495 3.724089 47 H 8.290162 8.737146 10.414537 8.632655 6.866814 48 H 7.051552 7.385936 8.514509 7.055213 6.142631 16 17 18 19 20 16 C 0.000000 17 C 2.369947 0.000000 18 C 6.629608 6.797030 0.000000 19 C 1.383910 2.783033 7.991444 0.000000 20 C 2.756086 1.390698 8.135732 2.424547 0.000000 21 C 3.507840 4.142706 6.838801 4.226880 4.775179 22 C 6.653592 7.280009 1.367542 8.008986 8.549906 23 C 2.364895 2.384127 8.634953 1.385915 1.384981 24 C 7.899825 7.770366 1.475696 9.253483 9.143113 25 C 4.683461 4.171927 7.310964 5.295168 4.834872 26 C 9.122583 9.134550 2.510256 10.488192 10.501875 27 C 8.074133 7.530303 2.483766 9.380540 8.908194 28 C 10.312045 10.123322 3.780718 11.670327 11.503532 29 C 9.392899 8.695786 3.763524 10.681146 10.062105 30 C 10.434630 9.928908 4.269958 11.759518 11.306142 31 C 11.782470 11.148298 5.705201 13.092348 12.515098 32 H 2.750983 3.849863 4.310168 3.980718 4.819809 33 H 4.137835 4.472120 3.618364 5.461018 5.724081 34 H 2.923537 4.160329 4.696499 4.202660 5.157879 35 H 4.565296 3.834115 4.109815 5.587507 4.990736 36 H 3.378021 3.006531 5.356215 4.165029 3.855766 37 H 4.559123 4.631767 4.320586 5.527709 5.585897 38 H 3.998675 2.874986 4.911747 5.047244 4.189422 39 H 3.350672 1.082972 6.588146 3.865968 2.145427 40 H 2.151594 3.865397 8.646145 1.082419 3.409880 41 H 3.839107 2.163270 8.902531 3.399737 1.083092 42 H 3.406661 4.627637 7.090633 4.052206 5.139922 43 H 7.570442 8.316871 2.212482 8.915488 9.573845 44 H 5.568621 4.711853 8.036921 6.064032 5.266203 45 H 9.260057 9.535682 2.740824 10.626420 10.875945 46 H 7.298070 6.559901 2.672759 8.562082 7.929225 47 H 11.250938 11.158150 4.655089 12.616969 12.536161 48 H 9.718883 8.766732 4.630592 10.953174 10.100658 21 22 23 24 25 21 C 0.000000 22 C 6.886545 0.000000 23 C 4.788591 8.842807 0.000000 24 C 7.843748 2.538254 9.783405 0.000000 25 C 2.091069 7.714169 5.337198 8.015871 0.000000 26 C 8.964652 3.031684 11.090319 1.400500 9.213686 27 C 7.919018 3.764277 9.722185 1.400149 7.730256 28 C 9.996414 4.412165 12.188958 2.421798 10.033813 29 C 9.066913 4.947418 10.952592 2.421983 8.685528 30 C 10.043567 5.208950 12.128029 2.794448 9.795305 31 C 11.276194 6.620325 13.399810 4.229714 10.876465 32 H 4.831609 4.221211 4.845215 5.693788 5.970279 33 H 3.240400 3.839732 6.110373 4.616498 3.884279 34 H 2.645195 4.515852 5.146608 5.955570 4.136417 35 H 6.340494 4.880988 5.736376 4.917228 6.511307 36 H 6.017809 5.791905 4.339110 6.412142 6.495065 37 H 6.908992 4.657251 5.956947 5.390944 7.550959 38 H 3.703742 5.654228 5.089773 5.587531 3.184373 39 H 4.592819 7.261477 3.369233 7.390818 4.182804 40 H 4.717506 8.513719 2.161344 9.972700 6.025657 41 H 5.579797 9.420024 2.144192 9.812850 5.308896 42 H 1.080333 6.934746 4.867883 8.214806 3.150429 43 H 7.625529 1.079868 9.812620 2.943492 8.518540 44 H 3.135291 8.551262 5.901567 8.605933 1.080403 45 H 9.176189 2.744058 11.343959 2.162225 9.649904 46 H 7.234311 4.026314 8.808257 2.146386 6.927648 47 H 10.893779 5.075134 13.184285 3.404437 10.993212 48 H 9.338275 5.885840 11.094157 3.404897 8.719938 26 27 28 29 30 26 C 0.000000 27 C 2.413363 0.000000 28 C 1.385549 2.788250 0.000000 29 C 2.788467 1.385996 2.425901 0.000000 30 C 2.408189 2.408004 1.399817 1.399271 0.000000 31 C 3.720143 3.720545 2.454048 2.454268 1.435266 32 H 6.804834 6.147649 8.074341 7.526181 8.390633 33 H 5.752371 4.832979 6.828077 6.070915 6.965519 34 H 7.018335 6.365190 8.226544 7.675051 8.516692 35 H 6.214841 4.754811 7.164788 5.935576 7.045833 36 H 7.671940 6.417003 8.739791 7.655608 8.733939 37 H 6.495156 5.645094 7.607804 6.891914 7.782106 38 H 6.944460 5.180175 7.786448 6.256057 7.488542 39 H 8.783624 6.972551 9.664588 8.045334 9.337662 40 H 11.149291 10.207463 12.380202 11.535351 12.558220 41 H 11.194633 9.450248 12.123510 10.525565 11.820508 42 H 9.267762 8.455582 10.381790 9.661242 10.561355 43 H 2.929358 4.301243 4.258684 5.302222 5.284825 44 H 9.807251 8.170087 10.520016 9.006341 10.154929 45 H 1.084262 3.401900 2.131631 3.872568 3.385014 46 H 3.392003 1.083481 3.871677 2.146200 3.393479 47 H 2.146806 3.872190 1.083956 3.407854 2.157437 48 H 3.872499 2.147737 3.407796 1.084040 2.156648 31 32 33 34 35 31 C 0.000000 32 H 9.797236 0.000000 33 H 8.280208 3.312435 0.000000 34 H 9.881341 2.594390 1.778321 0.000000 35 H 8.294697 3.058426 4.281572 4.730171 0.000000 36 H 10.021156 2.492429 4.743501 4.531405 1.775911 37 H 9.100451 2.474839 4.897226 4.856902 1.774402 38 H 8.655668 4.034949 2.570551 3.478692 3.479579 39 H 10.488036 4.305743 4.508330 4.617500 3.519317 40 H 13.917792 4.510873 6.141072 4.677906 6.463203 41 H 12.965895 5.795691 6.571274 6.157742 5.546549 42 H 11.842285 4.754560 3.634271 2.541488 6.738982 43 H 6.625018 5.156405 4.670133 5.289773 5.939167 44 H 11.140928 6.907513 4.774250 5.188060 7.118374 45 H 4.583623 6.830569 6.003799 7.068348 6.650817 46 H 4.597639 5.586877 4.293086 5.833810 3.947432 47 H 2.675752 8.948789 7.740553 9.082736 8.166840 48 H 2.675763 8.057513 6.524583 8.180526 6.177420 36 37 38 39 40 36 H 0.000000 37 H 1.772435 0.000000 38 H 3.980142 4.814651 0.000000 39 H 3.151322 4.690485 2.396438 0.000000 40 H 4.973155 6.181668 6.024472 4.948309 0.000000 41 H 4.520180 6.286881 4.736575 2.494016 4.297952 42 H 6.242907 7.040880 4.520867 5.249571 4.311002 43 H 6.830463 5.623942 6.642607 8.319218 9.352821 44 H 7.183105 8.307239 3.708530 4.558247 6.825402 45 H 7.955292 6.662976 7.494960 9.295528 11.199615 46 H 5.621388 5.084970 4.225578 5.945954 9.441394 47 H 9.709549 8.496483 8.831437 10.725328 13.289507 48 H 7.923082 7.335821 6.313674 8.010671 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.035287 0.000000 43 H 10.462984 7.605894 0.000000 44 H 5.540692 4.166296 9.358579 0.000000 45 H 11.638470 9.357452 2.292820 10.325106 0.000000 46 H 8.427056 7.839422 4.768096 7.337701 4.294731 47 H 13.176567 11.232721 4.714881 11.489463 2.454699 48 H 10.461096 10.025792 6.318545 8.918032 4.956571 46 47 48 46 H 0.000000 47 H 4.955622 0.000000 48 H 2.478317 4.302826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835370 0.0627077 0.0596720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1136496479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.0715227374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000137 -0.000080 0.001101 Rot= 1.000000 0.000032 -0.000027 -0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1622 857. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558322 A.U. after 9 cycles NFock= 9 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 -0.000004042 -0.000021400 -0.000006343 2 9 -0.000029686 -0.000010696 0.000022869 3 9 0.000047207 0.000008822 0.000014990 4 8 0.000021584 0.000003364 0.000031779 5 7 -0.000020347 -0.000045555 -0.000061471 6 7 -0.000029973 0.000010989 0.000013547 7 7 0.000005564 -0.000008516 -0.000031892 8 7 0.000051682 -0.000034148 0.000034357 9 7 0.000019161 0.000000008 0.000017446 10 6 -0.000007508 0.000064563 -0.000016502 11 6 0.000014042 -0.000060575 0.000033407 12 6 0.000043961 0.000063163 0.000044648 13 6 -0.000002538 -0.000013708 -0.000054553 14 6 -0.000004432 -0.000029123 -0.000038557 15 6 -0.000016084 -0.000012768 0.000004732 16 6 -0.000070928 -0.000014944 0.000001612 17 6 -0.000027347 0.000006443 -0.000017711 18 6 -0.000004493 -0.000046805 0.000005175 19 6 0.000069186 0.000003401 0.000057968 20 6 0.000016263 0.000001253 0.000007939 21 6 -0.000045213 0.000018402 0.000062175 22 6 0.000014258 0.000036193 0.000009378 23 6 -0.000068511 0.000001057 -0.000053331 24 6 0.000039324 -0.000012704 0.000041222 25 6 0.000002185 0.000014936 0.000002978 26 6 0.000044712 -0.000014009 0.000022557 27 6 0.000022414 0.000067410 -0.000112342 28 6 -0.000022271 -0.000029474 0.000062310 29 6 -0.000041585 -0.000004823 -0.000009576 30 6 0.000017284 0.000008917 -0.000016394 31 6 -0.000065263 0.000001916 -0.000027531 32 1 0.000032565 0.000023477 -0.000015077 33 1 0.000001548 0.000004182 0.000016341 34 1 -0.000000572 0.000009546 -0.000029754 35 1 -0.000000623 -0.000002309 -0.000000069 36 1 0.000007076 0.000004597 -0.000000154 37 1 -0.000012683 0.000009857 -0.000001701 38 1 -0.000028537 0.000000719 0.000001104 39 1 0.000016386 0.000012394 0.000009464 40 1 -0.000013724 -0.000004251 0.000003302 41 1 -0.000009945 0.000003560 -0.000010183 42 1 -0.000004102 -0.000009011 -0.000002539 43 1 0.000022169 0.000002445 -0.000007182 44 1 0.000005975 -0.000006734 -0.000000409 45 1 -0.000004312 -0.000006110 -0.000003685 46 1 0.000023427 0.000001712 0.000003885 47 1 0.000003444 -0.000006656 0.000009008 48 1 -0.000006699 0.000010992 -0.000017235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112342 RMS 0.000028881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104148 RMS 0.000021356 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= -2.61D-06 DEPred=-2.80D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.2426D-01 6.2449D-02 Trust test= 9.33D-01 RLast= 2.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00490 0.00681 0.00722 0.00739 Eigenvalues --- 0.00882 0.01085 0.01248 0.01468 0.01611 Eigenvalues --- 0.01655 0.01713 0.01776 0.01799 0.01843 Eigenvalues --- 0.02001 0.02092 0.02104 0.02154 0.02160 Eigenvalues --- 0.02178 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02389 0.02432 0.02497 Eigenvalues --- 0.02564 0.02570 0.02750 0.03824 0.04881 Eigenvalues --- 0.05022 0.05409 0.05520 0.05612 0.05684 Eigenvalues --- 0.05874 0.06744 0.07408 0.09234 0.12690 Eigenvalues --- 0.14595 0.15832 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16031 0.16065 0.16175 0.16911 Eigenvalues --- 0.17440 0.18926 0.20036 0.21884 0.22286 Eigenvalues --- 0.22460 0.22505 0.23170 0.23551 0.23987 Eigenvalues --- 0.24072 0.24244 0.24702 0.24906 0.24982 Eigenvalues --- 0.24999 0.25000 0.25190 0.25238 0.25998 Eigenvalues --- 0.26727 0.27478 0.28604 0.29083 0.29489 Eigenvalues --- 0.29711 0.31588 0.32730 0.33631 0.34494 Eigenvalues --- 0.34525 0.34553 0.34624 0.34841 0.35129 Eigenvalues --- 0.35262 0.35394 0.35481 0.35492 0.35553 Eigenvalues --- 0.35628 0.35695 0.35724 0.35939 0.36037 Eigenvalues --- 0.36236 0.38782 0.40157 0.41948 0.42529 Eigenvalues --- 0.43042 0.43228 0.44810 0.45727 0.46285 Eigenvalues --- 0.46635 0.46832 0.47340 0.47628 0.47699 Eigenvalues --- 0.47887 0.48183 0.48424 0.49524 0.51981 Eigenvalues --- 0.52891 0.53233 0.54842 0.56468 0.60294 Eigenvalues --- 0.62151 0.65314 1.28069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.76622438D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27264 -0.03928 -0.11360 -0.09328 0.00014 RFO-DIIS coefs: -0.00099 -0.02563 Iteration 1 RMS(Cart)= 0.00183686 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00001 -0.00024 0.00019 -0.00004 3.29780 R2 3.24198 0.00003 -0.00002 0.00016 0.00015 3.24213 R3 2.55555 0.00001 -0.00011 0.00013 0.00003 2.55558 R4 2.53426 -0.00005 0.00013 -0.00024 -0.00010 2.53416 R5 2.65817 -0.00003 0.00016 -0.00020 -0.00004 2.65813 R6 1.83763 0.00000 0.00004 -0.00001 0.00003 1.83766 R7 2.55768 0.00001 0.00008 0.00000 0.00009 2.55776 R8 2.73934 -0.00005 0.00013 -0.00025 -0.00012 2.73922 R9 2.53326 0.00002 -0.00013 0.00014 0.00001 2.53327 R10 2.45155 0.00000 0.00008 -0.00010 -0.00002 2.45153 R11 2.60642 0.00002 -0.00006 0.00003 -0.00002 2.60640 R12 2.49803 -0.00001 -0.00001 -0.00001 -0.00002 2.49801 R13 2.50110 -0.00004 0.00012 -0.00019 -0.00007 2.50103 R14 2.56123 0.00002 -0.00005 0.00002 -0.00003 2.56120 R15 2.19201 0.00001 -0.00002 -0.00001 -0.00002 2.19199 R16 2.94474 0.00008 -0.00009 0.00035 0.00026 2.94500 R17 2.92715 0.00001 -0.00001 0.00001 -0.00000 2.92714 R18 2.90244 0.00008 -0.00016 0.00039 0.00023 2.90267 R19 2.89521 0.00004 -0.00003 0.00018 0.00016 2.89536 R20 2.84874 0.00002 0.00007 -0.00000 0.00006 2.84880 R21 2.06630 -0.00004 0.00005 -0.00011 -0.00006 2.06625 R22 2.06291 0.00000 -0.00001 0.00003 0.00003 2.06294 R23 2.05798 -0.00003 0.00002 -0.00009 -0.00007 2.05791 R24 2.63388 0.00008 0.00001 0.00017 0.00018 2.63406 R25 2.63585 0.00002 -0.00010 0.00008 -0.00002 2.63583 R26 2.06081 -0.00000 -0.00003 0.00000 -0.00003 2.06078 R27 2.06468 -0.00001 0.00003 -0.00005 -0.00002 2.06467 R28 2.06452 -0.00001 0.00001 -0.00004 -0.00003 2.06449 R29 2.61521 -0.00004 0.00003 -0.00011 -0.00008 2.61513 R30 2.62804 -0.00000 0.00007 -0.00005 0.00002 2.62806 R31 2.04652 0.00001 0.00000 0.00001 0.00002 2.04654 R32 2.58428 -0.00001 0.00002 -0.00005 -0.00002 2.58426 R33 2.78866 0.00004 -0.00002 0.00012 0.00010 2.78876 R34 2.61900 0.00004 -0.00003 0.00012 0.00009 2.61909 R35 2.04548 0.00001 -0.00001 0.00004 0.00003 2.04550 R36 2.61723 0.00000 -0.00006 0.00002 -0.00004 2.61719 R37 2.04675 0.00001 -0.00002 0.00005 0.00003 2.04678 R38 2.04153 -0.00000 0.00001 0.00000 0.00002 2.04155 R39 2.04066 0.00001 -0.00001 0.00003 0.00002 2.04068 R40 2.64656 0.00002 -0.00002 0.00001 -0.00001 2.64655 R41 2.64590 0.00010 -0.00008 0.00027 0.00019 2.64609 R42 2.04167 -0.00000 0.00002 -0.00001 0.00001 2.04168 R43 2.61831 -0.00005 0.00001 -0.00012 -0.00011 2.61820 R44 2.04896 0.00000 0.00003 0.00002 0.00004 2.04900 R45 2.61915 -0.00005 0.00005 -0.00015 -0.00009 2.61906 R46 2.04748 -0.00002 0.00003 -0.00007 -0.00004 2.04744 R47 2.64527 0.00007 -0.00004 0.00016 0.00012 2.64539 R48 2.04838 0.00001 -0.00000 0.00004 0.00004 2.04842 R49 2.64424 0.00002 -0.00003 0.00004 0.00001 2.64425 R50 2.04854 0.00002 -0.00001 0.00007 0.00006 2.04860 R51 2.71226 -0.00004 0.00005 -0.00009 -0.00004 2.71222 A1 1.56189 0.00001 0.00008 -0.00002 0.00006 1.56195 A2 1.87537 -0.00003 -0.00001 -0.00013 -0.00014 1.87523 A3 2.09727 -0.00001 0.00015 -0.00011 0.00003 2.09730 A4 1.91090 0.00003 -0.00005 0.00015 0.00011 1.91100 A5 2.26777 -0.00002 -0.00006 0.00000 -0.00005 2.26772 A6 1.95241 0.00002 -0.00002 0.00014 0.00012 1.95252 A7 1.79215 -0.00002 0.00017 -0.00014 0.00003 1.79218 A8 1.79107 0.00003 0.00018 0.00013 0.00031 1.79139 A9 1.87553 0.00000 0.00011 -0.00013 -0.00003 1.87550 A10 1.90178 -0.00002 0.00004 -0.00040 -0.00036 1.90143 A11 1.92935 -0.00002 0.00004 -0.00018 -0.00014 1.92921 A12 1.92498 0.00001 0.00017 0.00001 0.00018 1.92516 A13 1.91072 0.00000 -0.00014 0.00031 0.00017 1.91089 A14 1.92103 0.00003 -0.00020 0.00037 0.00017 1.92120 A15 1.94496 -0.00001 -0.00005 0.00002 -0.00004 1.94493 A16 1.96061 0.00001 0.00024 -0.00021 0.00003 1.96064 A17 1.85620 0.00000 0.00004 -0.00001 0.00004 1.85624 A18 1.92586 0.00000 0.00007 -0.00002 0.00004 1.92590 A19 1.89815 0.00000 -0.00021 0.00026 0.00006 1.89821 A20 1.87439 -0.00000 -0.00011 -0.00002 -0.00013 1.87426 A21 1.93223 -0.00004 0.00009 -0.00028 -0.00020 1.93203 A22 1.89662 0.00001 0.00005 0.00007 0.00013 1.89675 A23 1.87821 0.00001 -0.00016 0.00007 -0.00010 1.87811 A24 1.90014 0.00001 0.00004 -0.00000 0.00004 1.90018 A25 1.94871 0.00002 -0.00004 0.00009 0.00005 1.94876 A26 1.90714 -0.00001 0.00002 0.00006 0.00008 1.90722 A27 2.14468 0.00008 -0.00028 0.00043 0.00016 2.14484 A28 2.10704 -0.00006 0.00017 -0.00032 -0.00015 2.10689 A29 2.03145 -0.00001 0.00010 -0.00011 -0.00001 2.03144 A30 1.92560 0.00001 0.00001 -0.00008 -0.00007 1.92552 A31 1.92862 -0.00000 -0.00003 0.00004 0.00002 1.92864 A32 1.91857 -0.00001 0.00003 -0.00003 -0.00000 1.91857 A33 1.90021 -0.00000 -0.00002 0.00005 0.00003 1.90024 A34 1.89794 0.00000 -0.00000 0.00004 0.00004 1.89798 A35 1.89224 0.00000 0.00001 -0.00002 -0.00001 1.89223 A36 1.98578 -0.00002 -0.00001 -0.00009 -0.00010 1.98569 A37 2.11331 0.00004 -0.00002 0.00019 0.00017 2.11349 A38 2.18405 -0.00002 0.00003 -0.00011 -0.00008 2.18397 A39 2.08212 0.00005 -0.00007 0.00024 0.00017 2.08229 A40 2.04242 -0.00004 0.00015 -0.00027 -0.00011 2.04231 A41 2.15864 -0.00001 -0.00008 0.00002 -0.00006 2.15857 A42 2.13251 0.00001 -0.00004 0.00008 0.00004 2.13255 A43 2.06012 -0.00003 0.00012 -0.00026 -0.00015 2.05997 A44 2.09053 0.00001 -0.00008 0.00018 0.00011 2.09064 A45 2.00361 -0.00000 0.00003 -0.00004 -0.00000 2.00360 A46 2.07349 0.00005 0.00001 0.00016 0.00017 2.07366 A47 2.20602 -0.00005 -0.00004 -0.00013 -0.00017 2.20585 A48 2.04651 0.00001 -0.00002 0.00007 0.00006 2.04657 A49 2.11165 0.00000 -0.00002 0.00006 0.00004 2.11170 A50 2.12503 -0.00001 0.00003 -0.00014 -0.00010 2.12492 A51 2.06637 -0.00000 -0.00004 0.00003 -0.00001 2.06636 A52 2.12002 0.00001 -0.00004 0.00009 0.00005 2.12007 A53 2.09680 -0.00000 0.00008 -0.00012 -0.00004 2.09676 A54 1.92776 -0.00004 -0.00008 -0.00018 -0.00025 1.92750 A55 2.14139 0.00002 0.00014 0.00005 0.00019 2.14158 A56 2.21402 0.00002 -0.00007 0.00013 0.00006 2.21408 A57 1.92107 -0.00001 -0.00008 0.00000 -0.00008 1.92099 A58 2.11051 0.00002 0.00002 0.00021 0.00022 2.11074 A59 2.25151 -0.00002 0.00006 -0.00021 -0.00014 2.25137 A60 2.06830 -0.00000 -0.00006 0.00003 -0.00003 2.06826 A61 2.08400 0.00000 -0.00002 0.00006 0.00004 2.08404 A62 2.13089 0.00000 0.00008 -0.00009 -0.00001 2.13088 A63 2.12131 -0.00006 0.00002 -0.00024 -0.00021 2.12110 A64 2.08459 0.00004 0.00001 0.00010 0.00010 2.08469 A65 2.07728 0.00002 -0.00003 0.00014 0.00011 2.07739 A66 2.00276 -0.00000 -0.00023 0.00003 -0.00020 2.00256 A67 2.12372 -0.00001 0.00012 -0.00008 0.00003 2.12375 A68 2.15669 0.00001 0.00011 0.00006 0.00017 2.15686 A69 2.10739 -0.00002 0.00002 -0.00008 -0.00007 2.10732 A70 2.10190 0.00000 -0.00002 -0.00002 -0.00004 2.10185 A71 2.07383 0.00001 0.00000 0.00011 0.00011 2.07394 A72 2.10753 -0.00001 0.00001 -0.00009 -0.00008 2.10746 A73 2.07757 0.00001 0.00002 0.00000 0.00002 2.07760 A74 2.09807 -0.00000 -0.00003 0.00008 0.00006 2.09813 A75 2.08864 -0.00001 0.00003 -0.00003 -0.00000 2.08864 A76 2.09909 -0.00000 -0.00001 0.00001 0.00000 2.09909 A77 2.09544 0.00001 -0.00002 0.00002 0.00000 2.09544 A78 2.08850 -0.00002 0.00003 -0.00005 -0.00002 2.08848 A79 2.09985 0.00000 -0.00002 0.00003 0.00000 2.09985 A80 2.09484 0.00002 -0.00001 0.00002 0.00001 2.09485 A81 2.09700 0.00004 -0.00006 0.00012 0.00006 2.09706 A82 2.09260 -0.00001 0.00004 -0.00004 0.00000 2.09260 A83 2.09358 -0.00003 0.00002 -0.00008 -0.00006 2.09352 A84 3.14213 -0.00006 0.00025 -0.00342 -0.00317 3.13896 A85 3.14112 -0.00001 0.00003 -0.00035 -0.00032 3.14080 D1 0.00683 0.00000 -0.00004 0.00025 0.00021 0.00704 D2 3.13924 0.00000 -0.00012 0.00021 0.00009 3.13933 D3 -0.00509 -0.00001 0.00022 -0.00057 -0.00036 -0.00544 D4 3.12308 -0.00000 -0.00007 -0.00009 -0.00016 3.12292 D5 -2.84032 -0.00002 -0.00133 -0.00001 -0.00134 -2.84166 D6 -0.75454 -0.00002 -0.00105 -0.00029 -0.00134 -0.75588 D7 1.35869 -0.00001 -0.00125 -0.00020 -0.00145 1.35724 D8 3.03503 0.00002 0.00004 0.00112 0.00116 3.03619 D9 0.01013 0.00001 -0.00030 0.00078 0.00048 0.01061 D10 -1.02999 0.00000 0.00075 0.00064 0.00138 -1.02861 D11 1.05598 0.00000 0.00089 0.00051 0.00140 1.05738 D12 3.11920 0.00001 0.00085 0.00066 0.00151 3.12071 D13 1.96797 0.00002 0.00117 0.00106 0.00224 1.97020 D14 -2.22925 0.00002 0.00131 0.00094 0.00225 -2.22700 D15 -0.16602 0.00002 0.00127 0.00108 0.00236 -0.16367 D16 -0.01631 -0.00001 0.00034 -0.00093 -0.00059 -0.01690 D17 3.13211 -0.00000 0.00016 -0.00032 -0.00015 3.13196 D18 -3.02625 -0.00002 -0.00007 -0.00130 -0.00137 -3.02762 D19 0.12217 -0.00001 -0.00024 -0.00069 -0.00093 0.12124 D20 -0.00649 0.00000 -0.00016 0.00016 -0.00000 -0.00649 D21 -3.13847 0.00001 -0.00007 0.00019 0.00013 -3.13835 D22 0.00245 -0.00001 0.00034 -0.00063 -0.00029 0.00216 D23 -3.12693 -0.00000 0.00012 -0.00004 0.00008 -3.12685 D24 -0.00096 -0.00000 0.00017 -0.00040 -0.00023 -0.00118 D25 3.13513 0.00000 0.00007 -0.00007 -0.00000 3.13513 D26 0.01454 0.00001 -0.00021 0.00063 0.00042 0.01496 D27 -3.13423 0.00000 -0.00003 -0.00001 -0.00004 -3.13427 D28 -0.00841 -0.00001 0.00002 -0.00013 -0.00011 -0.00852 D29 3.13881 -0.00001 0.00012 -0.00046 -0.00034 3.13847 D30 -0.91951 -0.00001 -0.00084 -0.00003 -0.00087 -0.92039 D31 1.25184 -0.00001 -0.00061 -0.00021 -0.00082 1.25102 D32 -2.98552 -0.00001 -0.00059 -0.00035 -0.00094 -2.98646 D33 -2.99042 0.00001 -0.00105 0.00052 -0.00053 -2.99095 D34 -0.81906 0.00001 -0.00082 0.00034 -0.00048 -0.81954 D35 1.22676 0.00001 -0.00080 0.00020 -0.00060 1.22616 D36 1.17653 -0.00003 -0.00081 -0.00015 -0.00096 1.17557 D37 -2.93530 -0.00003 -0.00058 -0.00033 -0.00091 -2.93622 D38 -0.88948 -0.00003 -0.00056 -0.00047 -0.00103 -0.89051 D39 1.23019 -0.00000 0.00004 0.00019 0.00022 1.23042 D40 -0.85366 -0.00000 -0.00011 0.00027 0.00016 -0.85350 D41 -2.96075 -0.00001 -0.00014 0.00014 0.00000 -2.96075 D42 -2.99820 -0.00001 0.00029 -0.00021 0.00008 -2.99812 D43 1.20113 -0.00000 0.00014 -0.00013 0.00002 1.20115 D44 -0.90596 -0.00001 0.00012 -0.00025 -0.00014 -0.90610 D45 -0.88812 0.00002 0.00009 0.00043 0.00052 -0.88760 D46 -2.97197 0.00002 -0.00006 0.00051 0.00046 -2.97151 D47 1.20413 0.00001 -0.00008 0.00038 0.00030 1.20442 D48 -3.07133 0.00001 -0.00069 0.00048 -0.00021 -3.07154 D49 0.06412 0.00000 -0.00056 -0.00005 -0.00061 0.06350 D50 1.14906 0.00001 -0.00076 0.00056 -0.00020 1.14886 D51 -1.99868 0.00000 -0.00063 0.00003 -0.00060 -1.99928 D52 -0.96957 -0.00002 -0.00075 0.00011 -0.00064 -0.97020 D53 2.16588 -0.00002 -0.00062 -0.00042 -0.00104 2.16484 D54 1.11766 0.00000 0.00021 0.00053 0.00074 1.11840 D55 -0.98464 0.00000 0.00024 0.00049 0.00074 -0.98391 D56 -3.07251 0.00001 0.00023 0.00051 0.00074 -3.07177 D57 -1.07311 0.00000 -0.00011 0.00081 0.00070 -1.07241 D58 3.10778 -0.00000 -0.00008 0.00077 0.00069 3.10847 D59 1.01991 0.00000 -0.00009 0.00079 0.00070 1.02061 D60 -3.12486 0.00000 0.00011 0.00069 0.00080 -3.12406 D61 1.05603 0.00000 0.00014 0.00065 0.00079 1.05682 D62 -1.03184 0.00001 0.00013 0.00067 0.00080 -1.03104 D63 1.92810 0.00001 0.00012 0.00083 0.00095 1.92906 D64 -1.22376 0.00001 0.00002 0.00079 0.00082 -1.22294 D65 -2.17321 0.00001 0.00028 0.00068 0.00096 -2.17224 D66 0.95812 0.00000 0.00018 0.00064 0.00082 0.95894 D67 -0.10685 0.00001 0.00000 0.00097 0.00098 -0.10588 D68 3.02447 0.00001 -0.00009 0.00093 0.00084 3.02531 D69 -0.00419 -0.00000 -0.00023 0.00001 -0.00022 -0.00441 D70 3.13114 -0.00000 -0.00004 -0.00024 -0.00028 3.13086 D71 -3.13988 0.00000 -0.00036 0.00052 0.00017 -3.13971 D72 -0.00456 0.00000 -0.00016 0.00026 0.00011 -0.00445 D73 -3.13297 0.00000 0.00003 0.00013 0.00015 -3.13282 D74 0.01612 -0.00000 0.00006 0.00008 0.00014 0.01626 D75 0.00286 -0.00000 0.00015 -0.00037 -0.00022 0.00263 D76 -3.13123 -0.00001 0.00018 -0.00042 -0.00023 -3.13147 D77 3.13831 -0.00000 0.00025 -0.00028 -0.00003 3.13828 D78 -0.00171 -0.00000 0.00018 -0.00022 -0.00004 -0.00175 D79 0.00286 0.00000 0.00006 -0.00003 0.00003 0.00288 D80 -3.13717 0.00000 -0.00001 0.00003 0.00002 -3.13715 D81 0.00036 0.00000 -0.00004 0.00024 0.00020 0.00056 D82 -3.14085 0.00000 -0.00006 0.00009 0.00003 -3.14082 D83 3.13432 0.00001 -0.00007 0.00028 0.00021 3.13453 D84 -0.00689 0.00000 -0.00010 0.00013 0.00004 -0.00685 D85 0.00270 0.00001 -0.00036 0.00080 0.00044 0.00314 D86 -3.12407 0.00000 -0.00004 0.00027 0.00022 -3.12385 D87 3.13099 0.00000 -0.00012 0.00017 0.00004 3.13104 D88 0.00422 -0.00000 0.00019 -0.00037 -0.00017 0.00405 D89 -2.93518 0.00001 0.00080 0.00065 0.00144 -2.93374 D90 0.20790 0.00001 0.00086 0.00093 0.00179 0.20969 D91 0.22018 0.00002 0.00055 0.00130 0.00185 0.22204 D92 -2.91992 0.00002 0.00062 0.00159 0.00221 -2.91771 D93 -3.14128 0.00000 0.00007 0.00003 0.00010 -3.14118 D94 0.00069 -0.00000 0.00006 -0.00012 -0.00006 0.00064 D95 -0.00127 0.00000 0.00014 -0.00003 0.00011 -0.00116 D96 3.14071 -0.00000 0.00013 -0.00018 -0.00005 3.14066 D97 3.13975 -0.00000 -0.00008 -0.00013 -0.00021 3.13954 D98 -0.00223 -0.00000 -0.00007 0.00002 -0.00005 -0.00228 D99 -0.00222 0.00000 -0.00005 0.00001 -0.00004 -0.00226 D100 3.13899 0.00000 -0.00005 0.00017 0.00012 3.13910 D101 -3.13110 0.00000 0.00007 0.00031 0.00037 -3.13073 D102 0.02332 0.00000 0.00009 0.00030 0.00039 0.02371 D103 0.00900 0.00000 -0.00000 0.00002 0.00002 0.00903 D104 -3.11976 0.00000 0.00002 0.00002 0.00004 -3.11972 D105 3.13316 -0.00000 -0.00007 -0.00029 -0.00036 3.13280 D106 -0.00596 -0.00000 -0.00006 -0.00027 -0.00032 -0.00629 D107 -0.00698 -0.00000 0.00000 -0.00001 -0.00001 -0.00699 D108 3.13708 0.00000 0.00001 0.00001 0.00002 3.13710 D109 -0.00501 -0.00000 0.00000 0.00001 0.00002 -0.00500 D110 -3.14012 -0.00000 -0.00001 -0.00003 -0.00004 -3.14015 D111 3.12395 0.00000 -0.00002 0.00002 0.00000 3.12395 D112 -0.01115 -0.00000 -0.00003 -0.00003 -0.00005 -0.01120 D113 0.00100 -0.00000 0.00000 -0.00003 -0.00003 0.00097 D114 -3.13871 0.00000 0.00002 0.00009 0.00011 -3.13860 D115 3.14009 -0.00000 -0.00001 -0.00006 -0.00007 3.14003 D116 0.00038 0.00000 0.00001 0.00007 0.00008 0.00046 D117 -0.00110 -0.00000 -0.00000 -0.00006 -0.00006 -0.00116 D118 -3.13983 -0.00000 -0.00000 -0.00018 -0.00018 -3.14001 D119 3.13401 -0.00000 0.00001 -0.00002 -0.00001 3.13400 D120 -0.00472 -0.00000 0.00001 -0.00013 -0.00013 -0.00484 D121 0.00310 0.00000 -0.00000 0.00007 0.00007 0.00317 D122 -3.14136 0.00000 -0.00000 0.00019 0.00019 -3.14117 D123 -3.14037 -0.00000 -0.00002 -0.00005 -0.00007 -3.14045 D124 -0.00165 0.00000 -0.00002 0.00006 0.00004 -0.00160 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.009121 0.000006 NO RMS Displacement 0.001837 0.000004 NO Predicted change in Energy=-4.799015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762830 -1.702338 2.595736 2 9 0 -3.549982 -1.001201 1.766380 3 9 0 -6.991794 -0.954665 -1.399448 4 8 0 -0.814965 0.237733 -1.264840 5 7 0 -2.118976 2.018654 0.702908 6 7 0 1.555855 -1.053014 0.249881 7 7 0 -1.848516 2.726358 -0.418696 8 7 0 -3.660527 3.569561 0.625047 9 7 0 8.634154 0.988420 -1.669879 10 6 0 -1.514092 -0.222095 -0.134191 11 6 0 -0.878533 -1.581021 0.287800 12 6 0 -1.366770 0.816980 1.005086 13 6 0 -2.998735 -0.432320 -0.467372 14 6 0 -0.818097 -2.560335 -0.888977 15 6 0 0.489498 -1.408958 0.897308 16 6 0 -3.943129 -0.806246 0.487203 17 6 0 -3.470773 -0.245316 -1.766502 18 6 0 2.658989 -0.984514 1.074940 19 6 0 -5.286222 -0.988112 0.207721 20 6 0 -4.809911 -0.417183 -2.100022 21 6 0 -3.205339 2.527089 1.301562 22 6 0 2.417270 -1.300893 2.383228 23 6 0 -5.695395 -0.785688 -1.100904 24 6 0 3.954033 -0.574408 0.498306 25 6 0 -2.799929 3.644075 -0.419332 26 6 0 5.151342 -0.718653 1.210366 27 6 0 3.991285 -0.025821 -0.789467 28 6 0 6.356624 -0.316289 0.658113 29 6 0 5.191269 0.378046 -1.353188 30 6 0 6.379616 0.235243 -0.628335 31 6 0 7.625704 0.651897 -1.205911 32 1 0 -1.530068 -1.999020 1.060024 33 1 0 -0.312551 1.081095 1.107971 34 1 0 -1.734185 0.428146 1.953631 35 1 0 -0.159310 -2.175807 -1.668311 36 1 0 -1.814065 -2.712781 -1.311505 37 1 0 -0.435264 -3.525940 -0.550506 38 1 0 -1.011579 1.184939 -1.363832 39 1 0 -2.757723 0.036263 -2.531433 40 1 0 -5.983249 -1.275251 0.984486 41 1 0 -5.163811 -0.269552 -3.112979 42 1 0 -3.615379 2.116813 2.212978 43 1 0 3.101992 -1.308203 3.218237 44 1 0 -2.867590 4.390734 -1.197284 45 1 0 5.151383 -1.159296 2.201075 46 1 0 3.065648 0.081971 -1.342150 47 1 0 7.278978 -0.432717 1.215528 48 1 0 5.211585 0.804437 -2.349678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447445 0.000000 3 F 8.755267 4.676612 0.000000 4 O 4.599713 4.266564 6.292309 0.000000 5 N 5.072808 3.506889 6.083164 2.957052 0.000000 6 N 2.559989 5.326539 8.705874 3.095350 4.810899 7 N 5.959805 4.643731 6.400400 2.824437 1.353510 8 N 7.158395 4.712401 5.971979 4.771790 2.188095 9 N 9.348443 12.814820 15.748617 9.487541 11.059895 10 C 3.850713 2.892061 5.669458 1.406624 2.467301 11 C 2.834671 3.107897 6.372682 2.392196 3.829970 12 C 3.662285 2.941388 6.368783 2.406779 1.449532 13 C 5.014474 2.370052 4.133536 2.419459 2.854962 14 C 3.921570 4.116432 6.399475 2.823202 5.019315 15 C 1.745118 4.151981 7.839081 3.014648 4.311664 16 C 5.234017 1.352355 3.588292 3.734295 3.369587 17 C 6.251034 3.613709 3.610470 2.745599 3.612603 18 C 2.534465 6.247374 9.962986 4.363120 5.655650 19 C 6.542459 2.333264 2.343733 4.864491 4.395145 20 C 7.399812 4.108231 2.353785 4.133527 4.585941 21 C 5.942163 3.575425 5.809932 4.188252 1.340551 22 C 1.715660 6.006530 10.146870 5.111077 5.866889 23 C 7.497604 3.587556 1.341019 4.989275 4.889667 24 C 3.981861 7.622361 11.115628 5.148941 6.606607 25 C 7.097043 5.188304 6.299267 4.032138 2.089286 26 C 4.705945 8.723647 12.422664 6.529788 7.785106 27 C 4.969229 8.022121 11.039151 4.836887 6.613800 28 C 6.079971 9.991907 13.521144 7.445561 8.791459 29 C 6.287533 9.383150 12.255827 6.008522 7.769093 30 C 6.759966 10.288846 13.446379 7.222682 8.785148 31 C 8.191091 11.681746 14.706792 8.451029 10.023492 32 H 2.775574 2.361066 6.080307 3.304456 4.076279 33 H 3.334275 3.905179 7.419148 2.567861 2.075154 34 H 3.344599 2.318451 6.387312 3.352579 2.059633 35 H 4.388235 4.967238 6.945957 2.533347 5.201583 36 H 4.788310 3.926358 5.468783 3.115431 5.151437 37 H 3.828810 4.630738 7.093676 3.849634 5.928613 38 H 5.211820 4.584858 6.351547 0.972448 2.488538 39 H 6.457932 4.491682 4.493405 2.327908 3.846925 40 H 6.948965 2.570457 2.608271 5.836073 5.085440 41 H 8.352686 5.191136 2.597516 4.752412 5.391465 42 H 5.822467 3.150514 5.820977 4.844427 2.128184 43 H 2.452453 6.815489 11.105517 6.150646 6.682316 44 H 8.043163 6.190470 6.754496 4.633060 3.130162 45 H 4.439600 8.713651 12.667375 7.039998 8.074775 46 H 4.898334 7.389369 10.110887 3.884507 5.900282 47 H 6.780641 10.857853 14.517764 8.491975 9.725921 48 H 7.108618 9.847198 12.366076 6.149579 8.033039 6 7 8 9 10 6 N 0.000000 7 N 5.130339 0.000000 8 N 6.979942 2.254723 0.000000 9 N 7.612835 10.699170 12.770597 0.000000 10 C 3.203515 2.980966 4.422701 10.334920 0.000000 11 C 2.491280 4.471411 5.863593 10.046181 1.558426 12 C 3.550908 2.430012 3.603117 10.353903 1.548978 13 C 4.652312 3.361937 4.200762 11.780859 1.536024 14 C 3.033919 5.406668 6.924400 10.126625 2.553719 15 C 1.297295 4.929403 6.487102 8.869797 2.546960 16 C 5.509631 4.205632 4.387089 12.886499 2.574409 17 C 5.475871 3.644056 4.506529 12.168019 2.548250 18 C 1.379246 6.026534 7.802454 6.865063 4.411109 19 C 6.842514 5.099755 4.856895 14.184813 3.864278 20 C 6.815372 4.634498 4.963992 13.524187 3.842522 21 C 6.049143 2.199991 1.323486 12.303273 3.532664 22 C 2.314011 6.501265 7.984494 7.766484 4.791326 23 C 7.380833 5.253414 5.107621 14.450161 4.328448 24 C 2.458056 6.738361 8.670067 5.389526 5.515847 25 C 6.440757 1.321890 1.355327 11.804856 4.084355 26 C 3.736557 7.969940 9.817353 4.831137 6.817801 27 C 2.840193 6.466470 8.571923 4.833222 5.547710 28 C 4.874096 8.817116 10.744499 3.508412 7.911055 29 C 4.223033 7.479734 9.615274 3.510883 6.841637 30 C 5.069472 8.599521 10.653315 2.595194 7.922371 31 C 6.470635 9.730567 11.800177 1.159951 9.243826 32 H 3.327788 4.961574 5.978057 10.940227 2.140997 33 H 2.963390 2.719703 4.199360 9.368487 2.164480 34 H 3.990107 3.304964 3.917195 10.997553 2.197784 35 H 2.807475 5.333495 7.108254 9.345444 2.829479 36 H 4.068060 5.512035 6.828432 11.090203 2.771204 37 H 3.274223 6.411387 7.882283 10.192486 3.500369 38 H 3.768848 1.992415 4.081543 9.652587 1.935015 39 H 5.246826 3.539340 4.823134 11.464019 2.712958 40 H 7.578068 5.922653 5.384834 15.027918 4.725880 41 H 7.554902 5.217837 5.565204 13.930142 4.711250 42 H 6.375202 3.227856 2.152682 12.899647 3.923658 43 H 3.356605 7.349318 8.732060 7.731298 5.807463 44 H 7.162090 2.101156 2.150341 12.003715 4.923445 45 H 4.092222 8.423782 10.124018 5.632642 7.124632 46 H 2.470269 5.656373 7.827809 5.651311 4.746119 47 H 5.837070 9.795998 11.663605 3.490230 8.898550 48 H 4.855121 7.567529 9.757524 3.494274 7.155200 11 12 13 14 15 11 C 0.000000 12 C 2.550154 0.000000 13 C 2.526867 2.528279 0.000000 14 C 1.532160 3.910854 3.075936 0.000000 15 C 1.507520 2.900371 3.870910 2.495254 0.000000 16 C 3.167299 3.088800 1.393884 3.838818 4.492174 17 C 3.567068 3.638269 1.394822 3.628505 4.912605 18 C 3.672802 4.411009 5.890118 4.293054 2.217746 19 C 4.448109 4.388194 2.448928 4.861972 5.831945 20 C 4.744676 4.797924 2.438469 4.689809 6.168577 21 C 4.828903 2.528379 3.453971 6.031523 5.413659 22 C 3.915559 4.550123 6.181703 4.770861 2.436378 23 C 5.075747 5.073532 2.792526 5.194450 6.529488 24 C 4.940777 5.523019 7.020948 5.351793 3.585900 25 C 5.611901 3.474964 4.081523 6.530156 6.171468 26 C 6.160698 6.699709 8.325896 6.590390 4.723062 27 C 5.224393 5.713099 7.009235 5.437263 4.125627 28 C 7.354195 7.813803 9.423531 7.675016 5.972798 29 C 6.585840 6.982980 8.277532 6.705376 5.510424 30 C 7.537828 7.938072 9.403458 7.725948 6.302736 31 C 8.918472 9.261768 10.705124 9.039727 7.719850 32 H 1.093412 2.821266 2.635237 2.149554 2.110283 33 H 2.842513 1.091660 3.462329 4.183706 2.624505 34 H 2.746614 1.089001 2.863695 4.225004 3.071732 35 H 2.167354 4.190679 3.541799 1.090516 2.755251 36 H 2.171147 4.245690 2.704904 1.092575 3.447494 37 H 2.163782 4.706222 4.018555 1.092482 2.726346 38 H 3.224302 2.423495 2.714398 3.780212 3.754236 39 H 3.754336 3.879593 2.130259 3.633474 4.938560 40 H 5.161104 5.068504 3.424288 5.642703 6.474715 41 H 5.625731 5.705833 3.422467 5.392504 7.024283 42 H 4.987044 2.864403 3.750014 6.270775 5.568847 43 H 4.950401 5.420726 7.181209 5.814133 3.495996 44 H 6.467123 4.458095 4.879735 7.253470 7.020953 45 H 6.340218 6.915373 8.606599 6.866297 4.847197 46 H 4.580267 5.069131 6.148697 4.719177 3.724862 47 H 8.290011 8.738135 10.414584 8.632400 6.866684 48 H 7.052392 7.384400 8.513636 7.057791 6.143301 16 17 18 19 20 16 C 0.000000 17 C 2.370011 0.000000 18 C 6.630624 6.796630 0.000000 19 C 1.383866 2.783012 7.992400 0.000000 20 C 2.756160 1.390707 8.135522 2.424563 0.000000 21 C 3.509791 4.143634 6.839083 4.228853 4.776417 22 C 6.655392 7.280353 1.367531 8.010895 8.550591 23 C 2.364941 2.384107 8.635367 1.385964 1.384960 24 C 7.900571 7.769517 1.475748 9.254074 9.142360 25 C 4.683382 4.170403 7.311394 5.294525 4.833070 26 C 9.123597 9.133819 2.510148 10.489072 10.501243 27 C 8.074272 7.528950 2.483973 9.380433 8.906839 28 C 10.312816 10.122328 3.780579 11.670907 11.502565 29 C 9.392913 8.694273 3.763618 10.680854 10.060505 30 C 10.434950 9.927564 4.269897 11.759565 11.304736 31 C 11.782644 11.146795 5.705118 13.092204 12.513468 32 H 2.752035 3.851112 4.310179 3.982091 4.821356 33 H 4.138660 4.471725 3.619100 5.461636 5.723837 34 H 2.924648 4.160370 4.697625 4.203684 5.158176 35 H 4.565000 3.834348 4.109429 5.587069 4.990714 36 H 3.376854 3.006674 5.356327 4.163941 3.855726 37 H 4.558365 4.632003 4.321495 5.526959 5.585957 38 H 3.998141 2.873222 4.911945 5.046236 4.187613 39 H 3.350698 1.082980 6.587009 3.865956 2.145508 40 H 2.151592 3.865390 8.647600 1.082433 3.409867 41 H 3.839195 2.163323 8.902024 3.399758 1.083107 42 H 3.410277 4.629992 7.090913 4.056270 5.142957 43 H 7.572597 8.317366 2.212408 8.917835 9.574759 44 H 5.568022 4.709649 8.037373 6.062656 5.263422 45 H 9.261325 9.535125 2.740576 10.627623 10.875549 46 H 7.297836 6.558353 2.673029 8.561595 7.927671 47 H 11.251918 11.157274 4.654948 12.617781 12.535325 48 H 9.718589 8.765010 4.630777 10.952509 10.098766 21 22 23 24 25 21 C 0.000000 22 C 6.887465 0.000000 23 C 4.790273 8.844203 0.000000 24 C 7.843539 2.538179 9.783331 0.000000 25 C 2.091289 7.715324 5.335828 8.015838 0.000000 26 C 8.965337 3.031462 11.090453 1.400495 9.214772 27 C 7.917143 3.764217 9.721428 1.400248 7.728242 28 C 9.996497 4.411800 12.188751 2.421696 10.034334 29 C 9.064718 4.947193 10.951593 2.421973 8.683219 30 C 10.042331 5.208590 12.127304 2.794335 9.794278 31 C 11.274539 6.619901 13.398856 4.229580 10.875002 32 H 4.832240 4.221341 4.846827 5.693892 5.970391 33 H 3.239845 3.840842 6.110566 4.616938 3.884401 34 H 2.644816 4.517599 5.147306 5.956417 4.136299 35 H 6.341582 4.880492 5.736080 4.917143 6.511823 36 H 6.018306 5.792121 4.338521 6.412410 6.494422 37 H 6.909604 4.657743 5.956584 5.392353 7.551024 38 H 3.703818 5.654805 5.088284 5.587500 3.183964 39 H 4.593084 7.261021 3.369263 7.389175 4.180796 40 H 4.719652 8.516211 2.161339 9.973822 6.025280 41 H 5.580769 9.420442 2.144160 9.811696 5.306614 42 H 1.080342 6.935600 4.871631 8.214545 3.150642 43 H 7.626632 1.079879 9.814378 2.943205 8.519955 44 H 3.135518 8.552451 5.899247 8.605939 1.080410 45 H 9.177874 2.743831 11.344393 2.162213 9.652061 46 H 7.231396 4.026307 8.807208 2.146471 6.924246 47 H 10.894437 5.074787 13.184263 3.404372 10.994425 48 H 9.335078 5.885661 11.092797 3.404946 8.716315 26 27 28 29 30 26 C 0.000000 27 C 2.413520 0.000000 28 C 1.385491 2.788313 0.000000 29 C 2.788575 1.385948 2.426002 0.000000 30 C 2.408193 2.407954 1.399880 1.399276 0.000000 31 C 3.720116 3.720447 2.454085 2.454212 1.435245 32 H 6.804643 6.148127 8.074220 7.526647 8.390803 33 H 5.753581 4.832032 6.828832 6.069894 6.965294 34 H 7.019834 6.364879 8.227621 7.674600 8.516897 35 H 6.213944 4.756284 7.164318 5.937184 7.046436 36 H 7.671589 6.418284 8.739722 7.657001 8.734642 37 H 6.495513 5.648210 7.608703 6.895163 7.784288 38 H 6.944908 5.179236 7.786679 6.255119 7.488167 39 H 8.782042 6.970467 9.662755 8.043106 9.335542 40 H 11.150782 10.207807 12.381381 11.535509 12.558790 41 H 11.193542 9.448486 12.122036 10.523494 11.818586 42 H 9.268251 8.453809 10.381639 9.659084 10.559985 43 H 2.928985 4.300819 4.258023 5.301551 5.284048 44 H 9.808459 8.168013 10.520679 9.003954 10.153946 45 H 1.084284 3.402049 2.131666 3.872700 3.385093 46 H 3.392116 1.083458 3.871716 2.146170 3.393436 47 H 2.146770 3.872273 1.083976 3.407956 2.157511 48 H 3.872640 2.147723 3.407925 1.084072 2.156687 31 32 33 34 35 31 C 0.000000 32 H 9.797447 0.000000 33 H 8.279743 3.312365 0.000000 34 H 9.881310 2.594481 1.778350 0.000000 35 H 8.295550 3.058438 4.282363 4.730673 0.000000 36 H 10.022048 2.492842 4.743618 4.531327 1.775913 37 H 9.102916 2.474649 4.897997 4.857231 1.774401 38 H 8.655156 4.035035 2.570842 3.478571 3.480471 39 H 10.485779 4.306749 4.507305 4.617034 3.519941 40 H 13.918166 4.512247 6.142022 4.679247 6.462709 41 H 12.963706 5.797336 6.570798 6.157894 5.546702 42 H 11.840469 4.755829 3.633514 2.541210 6.740578 43 H 6.624126 5.156654 4.671303 5.291761 5.938617 44 H 11.139487 6.907486 4.774529 5.187964 7.118715 45 H 4.583692 6.830001 6.005731 7.070520 6.648978 46 H 4.597552 5.587626 4.291103 5.832702 3.950227 47 H 2.675812 8.948563 7.741738 9.084217 8.165967 48 H 2.675713 8.058245 6.522879 8.179473 6.180018 36 37 38 39 40 36 H 0.000000 37 H 1.772411 0.000000 38 H 3.979817 4.815186 0.000000 39 H 3.152136 4.691181 2.394111 0.000000 40 H 4.971938 6.180772 6.023673 4.948311 0.000000 41 H 4.520561 6.287248 4.734564 2.494189 4.297921 42 H 6.244332 7.042062 4.521253 5.251066 4.315333 43 H 6.830741 5.624407 6.643235 8.318807 9.355871 44 H 7.182122 8.307121 3.708050 4.555594 6.824283 45 H 7.954182 6.662044 7.495739 9.294082 11.201499 46 H 5.623449 5.089215 4.223836 5.943748 9.441283 47 H 9.709172 8.496848 8.831944 10.723574 13.290971 48 H 7.925174 7.340033 6.312245 8.008308 11.864487 41 42 43 44 45 41 H 0.000000 42 H 6.038062 0.000000 43 H 10.463583 7.606861 0.000000 44 H 5.537218 4.166508 9.360054 0.000000 45 H 11.637614 9.358907 2.292771 10.327420 0.000000 46 H 8.425165 7.836813 4.767707 7.334149 4.294820 47 H 13.175189 11.233077 4.714291 11.490874 2.454767 48 H 10.458725 10.022746 6.317856 8.914180 4.956735 46 47 48 46 H 0.000000 47 H 4.955680 0.000000 48 H 2.478329 4.302947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834650 0.0627107 0.0596676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0242919238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9821685341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000102 -0.000029 -0.000095 Rot= 1.000000 -0.000027 0.000024 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 3450 3029. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3442 2644. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558332 A.U. after 8 cycles NFock= 8 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 0.000004428 0.000007628 0.000031248 2 9 0.000016966 0.000011893 -0.000015373 3 9 0.000007436 -0.000002604 -0.000000119 4 8 0.000038302 -0.000041835 -0.000011278 5 7 -0.000038525 -0.000052999 -0.000096010 6 7 0.000013109 0.000012667 -0.000044633 7 7 0.000045849 0.000017497 0.000059578 8 7 -0.000093783 0.000037659 0.000005357 9 7 -0.000011471 0.000036768 -0.000103570 10 6 0.000024832 0.000019452 -0.000031536 11 6 -0.000009516 -0.000017529 0.000011883 12 6 0.000008944 -0.000012717 0.000023298 13 6 -0.000001165 -0.000015043 0.000042937 14 6 -0.000001234 0.000005930 0.000003947 15 6 -0.000001178 -0.000003565 -0.000014572 16 6 -0.000005819 0.000002293 -0.000005850 17 6 -0.000012655 -0.000007751 -0.000014547 18 6 -0.000005973 -0.000011271 -0.000004526 19 6 0.000020511 -0.000005159 0.000016735 20 6 0.000012813 0.000012947 -0.000005929 21 6 0.000066197 0.000096345 0.000011489 22 6 -0.000014733 -0.000009357 -0.000003560 23 6 -0.000024161 0.000008288 -0.000001832 24 6 -0.000015489 0.000023824 0.000002907 25 6 -0.000009344 -0.000057052 0.000053552 26 6 0.000003351 -0.000023417 0.000016890 27 6 -0.000004938 0.000005287 -0.000005639 28 6 0.000060091 0.000006227 0.000010185 29 6 -0.000023928 0.000004691 -0.000013777 30 6 -0.000056785 0.000028438 -0.000102753 31 6 0.000047889 -0.000068148 0.000211012 32 1 -0.000003220 0.000016175 -0.000014611 33 1 -0.000004804 -0.000008610 0.000015613 34 1 -0.000010171 -0.000012477 0.000009118 35 1 0.000003132 0.000002206 -0.000012486 36 1 0.000004074 0.000005151 0.000001023 37 1 -0.000003310 0.000003906 0.000000815 38 1 -0.000011609 0.000010083 0.000003411 39 1 -0.000013289 -0.000002634 -0.000002332 40 1 -0.000003279 -0.000001270 0.000000769 41 1 -0.000000684 0.000003558 -0.000002954 42 1 0.000005906 -0.000010294 -0.000012683 43 1 -0.000000201 -0.000005326 -0.000001798 44 1 0.000000941 -0.000007275 0.000012236 45 1 0.000003213 -0.000000293 -0.000019435 46 1 0.000002041 0.000001771 -0.000000304 47 1 -0.000003755 -0.000003322 -0.000003849 48 1 -0.000005004 -0.000000736 0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211012 RMS 0.000032598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220384 RMS 0.000021860 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= -9.78D-08 DEPred=-4.80D-07 R= 2.04D-01 Trust test= 2.04D-01 RLast= 8.85D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00283 0.00379 0.00505 0.00681 0.00740 Eigenvalues --- 0.00941 0.01078 0.01249 0.01481 0.01578 Eigenvalues --- 0.01612 0.01710 0.01782 0.01800 0.01998 Eigenvalues --- 0.02081 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02213 Eigenvalues --- 0.02219 0.02242 0.02248 0.02277 0.02279 Eigenvalues --- 0.02290 0.02366 0.02426 0.02494 0.02541 Eigenvalues --- 0.02559 0.02690 0.03813 0.03958 0.04911 Eigenvalues --- 0.05025 0.05419 0.05612 0.05683 0.05813 Eigenvalues --- 0.06358 0.06949 0.07576 0.09246 0.12702 Eigenvalues --- 0.14557 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16021 0.16040 0.16072 0.16171 0.16929 Eigenvalues --- 0.17470 0.19035 0.19793 0.21875 0.22302 Eigenvalues --- 0.22443 0.22771 0.23216 0.23540 0.24052 Eigenvalues --- 0.24126 0.24357 0.24708 0.24912 0.24971 Eigenvalues --- 0.24999 0.25116 0.25179 0.25411 0.26760 Eigenvalues --- 0.27373 0.28169 0.28727 0.29037 0.29494 Eigenvalues --- 0.30374 0.31641 0.32727 0.33793 0.34496 Eigenvalues --- 0.34524 0.34597 0.34660 0.34939 0.35114 Eigenvalues --- 0.35336 0.35434 0.35488 0.35493 0.35566 Eigenvalues --- 0.35643 0.35706 0.35740 0.35948 0.36039 Eigenvalues --- 0.36460 0.38971 0.40274 0.41952 0.42511 Eigenvalues --- 0.43086 0.43350 0.44893 0.45797 0.46239 Eigenvalues --- 0.46771 0.46927 0.47148 0.47629 0.47713 Eigenvalues --- 0.47890 0.48196 0.48522 0.49524 0.52292 Eigenvalues --- 0.53018 0.53214 0.54853 0.56473 0.60672 Eigenvalues --- 0.62364 0.65574 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.32154121D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82293 0.71225 -0.26414 -0.18720 -0.13070 RFO-DIIS coefs: 0.04225 0.01415 -0.00954 Iteration 1 RMS(Cart)= 0.00081481 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29780 0.00002 -0.00011 0.00006 -0.00004 3.29775 R2 3.24213 -0.00002 0.00009 -0.00007 0.00002 3.24214 R3 2.55558 -0.00001 -0.00000 -0.00001 -0.00002 2.55556 R4 2.53416 -0.00001 -0.00001 0.00001 -0.00000 2.53416 R5 2.65813 0.00001 0.00012 -0.00010 0.00002 2.65815 R6 1.83766 0.00001 0.00003 -0.00001 0.00002 1.83768 R7 2.55776 -0.00007 0.00019 -0.00021 -0.00002 2.55775 R8 2.73922 0.00003 0.00005 -0.00002 0.00003 2.73924 R9 2.53327 0.00003 -0.00011 0.00011 0.00000 2.53327 R10 2.45153 0.00002 -0.00003 0.00004 0.00001 2.45155 R11 2.60640 0.00000 -0.00005 0.00002 -0.00003 2.60636 R12 2.49801 0.00002 -0.00002 0.00003 0.00001 2.49802 R13 2.50103 -0.00000 0.00008 -0.00009 -0.00001 2.50102 R14 2.56120 -0.00000 -0.00007 0.00004 -0.00003 2.56117 R15 2.19199 0.00004 -0.00004 0.00004 -0.00000 2.19199 R16 2.94500 -0.00003 0.00014 -0.00017 -0.00003 2.94497 R17 2.92714 0.00003 0.00001 0.00001 0.00002 2.92716 R18 2.90267 0.00000 -0.00022 0.00023 0.00001 2.90267 R19 2.89536 -0.00001 0.00000 0.00001 0.00001 2.89537 R20 2.84880 -0.00002 0.00010 -0.00009 0.00000 2.84880 R21 2.06625 -0.00001 0.00010 -0.00010 0.00000 2.06625 R22 2.06294 -0.00001 -0.00001 0.00001 0.00000 2.06294 R23 2.05791 0.00001 0.00004 -0.00004 0.00000 2.05792 R24 2.63406 -0.00003 -0.00008 0.00010 0.00002 2.63408 R25 2.63583 0.00002 -0.00008 0.00006 -0.00002 2.63581 R26 2.06078 0.00001 -0.00006 0.00005 -0.00001 2.06077 R27 2.06467 -0.00001 0.00004 -0.00004 0.00000 2.06467 R28 2.06449 -0.00000 0.00002 -0.00002 -0.00000 2.06449 R29 2.61513 -0.00001 0.00000 -0.00002 -0.00002 2.61511 R30 2.62806 -0.00000 0.00004 -0.00003 0.00002 2.62807 R31 2.04654 -0.00001 -0.00000 0.00001 0.00000 2.04654 R32 2.58426 0.00001 -0.00001 0.00002 0.00001 2.58427 R33 2.78876 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61909 0.00002 0.00001 0.00001 0.00002 2.61911 R35 2.04550 0.00000 -0.00001 0.00002 0.00000 2.04550 R36 2.61719 0.00001 -0.00003 0.00002 -0.00002 2.61718 R37 2.04678 0.00000 -0.00001 0.00002 0.00000 2.04678 R38 2.04155 -0.00001 0.00004 -0.00005 -0.00000 2.04155 R39 2.04068 -0.00000 -0.00001 0.00000 -0.00000 2.04067 R40 2.64655 0.00002 -0.00007 0.00007 -0.00000 2.64655 R41 2.64609 0.00000 -0.00005 0.00006 0.00000 2.64609 R42 2.04168 -0.00001 0.00005 -0.00006 -0.00000 2.04168 R43 2.61820 0.00001 -0.00002 0.00001 -0.00001 2.61819 R44 2.04900 -0.00002 0.00006 -0.00005 0.00001 2.04901 R45 2.61906 -0.00001 0.00003 -0.00004 -0.00000 2.61906 R46 2.04744 -0.00000 0.00002 -0.00002 0.00000 2.04744 R47 2.64539 0.00000 -0.00004 0.00005 0.00000 2.64540 R48 2.04842 -0.00000 0.00001 -0.00001 0.00000 2.04842 R49 2.64425 0.00003 -0.00005 0.00005 0.00000 2.64425 R50 2.04860 -0.00000 0.00001 -0.00000 0.00001 2.04861 R51 2.71222 -0.00002 0.00007 -0.00007 -0.00000 2.71222 A1 1.56195 -0.00001 0.00008 -0.00008 0.00000 1.56195 A2 1.87523 -0.00001 0.00024 -0.00032 -0.00008 1.87515 A3 2.09730 0.00003 0.00018 -0.00011 0.00007 2.09738 A4 1.91100 -0.00002 -0.00014 0.00013 -0.00001 1.91100 A5 2.26772 -0.00001 0.00001 -0.00001 -0.00001 2.26771 A6 1.95252 -0.00003 0.00011 -0.00012 -0.00001 1.95251 A7 1.79218 -0.00001 0.00045 -0.00047 -0.00002 1.79216 A8 1.79139 -0.00008 0.00057 -0.00060 -0.00003 1.79136 A9 1.87550 -0.00002 0.00040 -0.00042 -0.00003 1.87547 A10 1.90143 0.00004 0.00021 -0.00018 0.00003 1.90146 A11 1.92921 0.00002 0.00010 -0.00003 0.00007 1.92928 A12 1.92516 -0.00002 0.00014 -0.00014 0.00000 1.92516 A13 1.91089 0.00000 -0.00040 0.00035 -0.00005 1.91083 A14 1.92120 -0.00002 -0.00042 0.00040 -0.00002 1.92117 A15 1.94493 0.00001 -0.00007 0.00004 -0.00003 1.94490 A16 1.96064 -0.00001 0.00033 -0.00032 0.00001 1.96065 A17 1.85624 -0.00001 -0.00002 0.00001 -0.00001 1.85623 A18 1.92590 -0.00000 0.00010 -0.00008 0.00002 1.92592 A19 1.89821 0.00000 -0.00019 0.00020 0.00001 1.89821 A20 1.87426 0.00001 -0.00018 0.00017 -0.00001 1.87425 A21 1.93203 0.00006 0.00017 -0.00011 0.00006 1.93209 A22 1.89675 -0.00001 0.00007 -0.00001 0.00006 1.89681 A23 1.87811 -0.00002 -0.00015 0.00007 -0.00008 1.87803 A24 1.90018 -0.00001 -0.00003 0.00004 0.00001 1.90019 A25 1.94876 -0.00002 -0.00011 0.00006 -0.00005 1.94872 A26 1.90722 0.00001 0.00006 -0.00006 0.00000 1.90722 A27 2.14484 -0.00006 -0.00041 0.00034 -0.00007 2.14476 A28 2.10689 0.00006 0.00028 -0.00023 0.00005 2.10694 A29 2.03144 -0.00000 0.00013 -0.00011 0.00002 2.03146 A30 1.92552 0.00001 -0.00017 0.00016 -0.00001 1.92551 A31 1.92864 -0.00001 0.00001 -0.00003 -0.00002 1.92862 A32 1.91857 -0.00001 0.00007 -0.00007 -0.00000 1.91857 A33 1.90024 -0.00000 0.00004 -0.00003 0.00001 1.90025 A34 1.89798 0.00000 0.00002 -0.00001 0.00002 1.89800 A35 1.89223 0.00000 0.00003 -0.00003 0.00001 1.89224 A36 1.98569 0.00002 -0.00010 0.00011 0.00001 1.98570 A37 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0.00024 -0.00006 0.00018 -1.03086 D63 1.92906 -0.00000 -0.00001 0.00021 0.00020 1.92926 D64 -1.22294 -0.00000 -0.00017 0.00045 0.00028 -1.22266 D65 -2.17224 -0.00000 0.00022 -0.00003 0.00019 -2.17205 D66 0.95894 0.00000 0.00006 0.00021 0.00027 0.95921 D67 -0.10588 0.00000 -0.00006 0.00027 0.00021 -0.10567 D68 3.02531 0.00001 -0.00023 0.00051 0.00029 3.02559 D69 -0.00441 0.00000 -0.00012 0.00007 -0.00005 -0.00446 D70 3.13086 0.00000 0.00006 -0.00009 -0.00004 3.13082 D71 -3.13971 0.00000 -0.00025 0.00020 -0.00005 -3.13977 D72 -0.00445 0.00000 -0.00007 0.00003 -0.00004 -0.00449 D73 -3.13282 0.00000 -0.00011 0.00014 0.00003 -3.13279 D74 0.01626 0.00000 -0.00004 0.00010 0.00005 0.01632 D75 0.00263 0.00000 0.00001 0.00003 0.00004 0.00267 D76 -3.13147 0.00000 0.00008 -0.00002 0.00005 -3.13141 D77 3.13828 -0.00001 0.00024 -0.00022 0.00002 3.13831 D78 -0.00175 -0.00000 0.00018 -0.00017 0.00001 -0.00174 D79 0.00288 -0.00000 0.00007 -0.00006 0.00001 0.00290 D80 -3.13715 0.00000 0.00001 -0.00001 0.00000 -3.13715 D81 0.00056 -0.00000 0.00005 -0.00005 -0.00000 0.00056 D82 -3.14082 0.00000 -0.00006 0.00005 -0.00001 -3.14083 D83 3.13453 -0.00000 -0.00002 0.00000 -0.00002 3.13451 D84 -0.00685 0.00000 -0.00013 0.00010 -0.00002 -0.00688 D85 0.00314 -0.00001 -0.00080 0.00073 -0.00006 0.00307 D86 -3.12385 0.00000 -0.00031 0.00038 0.00007 -3.12378 D87 3.13104 -0.00001 -0.00023 0.00010 -0.00012 3.13092 D88 0.00405 -0.00000 0.00026 -0.00025 0.00001 0.00406 D89 -2.93374 0.00001 0.00069 0.00010 0.00079 -2.93295 D90 0.20969 0.00001 0.00090 -0.00011 0.00079 0.21048 D91 0.22204 0.00001 0.00010 0.00076 0.00085 0.22289 D92 -2.91771 0.00001 0.00031 0.00054 0.00085 -2.91686 D93 -3.14118 -0.00000 0.00014 -0.00014 -0.00001 -3.14119 D94 0.00064 0.00000 -0.00000 0.00003 0.00003 0.00066 D95 -0.00116 -0.00000 0.00020 -0.00019 0.00000 -0.00116 D96 3.14066 -0.00000 0.00006 -0.00002 0.00004 3.14069 D97 3.13954 0.00000 -0.00019 0.00020 0.00000 3.13954 D98 -0.00228 0.00000 -0.00005 0.00002 -0.00003 -0.00231 D99 -0.00226 0.00000 -0.00009 0.00010 0.00001 -0.00225 D100 3.13910 -0.00000 0.00005 -0.00008 -0.00003 3.13908 D101 -3.13073 -0.00000 0.00020 -0.00014 0.00005 -3.13068 D102 0.02371 -0.00000 0.00021 -0.00011 0.00009 0.02380 D103 0.00903 0.00000 -0.00002 0.00007 0.00005 0.00908 D104 -3.11972 0.00000 -0.00001 0.00010 0.00009 -3.11963 D105 3.13280 0.00000 -0.00020 0.00015 -0.00005 3.13276 D106 -0.00629 0.00000 -0.00020 0.00015 -0.00005 -0.00633 D107 -0.00699 -0.00000 0.00001 -0.00006 -0.00005 -0.00704 D108 3.13710 -0.00000 0.00001 -0.00006 -0.00005 3.13706 D109 -0.00500 -0.00000 0.00003 -0.00005 -0.00002 -0.00502 D110 -3.14015 0.00000 -0.00003 0.00002 -0.00000 -3.14015 D111 3.12395 -0.00000 0.00002 -0.00008 -0.00006 3.12390 D112 -0.01120 -0.00000 -0.00004 -0.00000 -0.00004 -0.01124 D113 0.00097 0.00000 -0.00001 0.00002 0.00001 0.00097 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.14003 0.00000 -0.00002 0.00002 0.00001 3.14004 D116 0.00046 -0.00000 0.00005 -0.00003 0.00002 0.00048 D117 -0.00116 -0.00000 -0.00003 0.00001 -0.00002 -0.00119 D118 -3.14001 0.00000 -0.00008 0.00006 -0.00002 -3.14003 D119 3.13400 -0.00000 0.00003 -0.00007 -0.00004 3.13396 D120 -0.00484 -0.00000 -0.00003 -0.00002 -0.00004 -0.00488 D121 0.00317 0.00000 0.00002 0.00001 0.00003 0.00320 D122 -3.14117 0.00000 0.00007 -0.00004 0.00003 -3.14114 D123 -3.14045 0.00000 -0.00004 0.00006 0.00001 -3.14043 D124 -0.00160 0.00000 0.00001 0.00001 0.00002 -0.00159 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.004576 0.000006 NO RMS Displacement 0.000815 0.000004 NO Predicted change in Energy=-5.310097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762844 -1.702562 2.595902 2 9 0 -3.550175 -1.000211 1.766416 3 9 0 -6.991575 -0.954825 -1.399882 4 8 0 -0.814617 0.237515 -1.264701 5 7 0 -2.118921 2.018694 0.702756 6 7 0 1.555787 -1.053093 0.250063 7 7 0 -1.848468 2.726225 -0.418949 8 7 0 -3.659935 3.570170 0.625174 9 7 0 8.632356 0.989921 -1.672300 10 6 0 -1.514004 -0.222192 -0.134151 11 6 0 -0.878590 -1.581108 0.288034 12 6 0 -1.366887 0.816942 1.005112 13 6 0 -2.998602 -0.432442 -0.467533 14 6 0 -0.818292 -2.560584 -0.888622 15 6 0 0.489463 -1.409114 0.897517 16 6 0 -3.943158 -0.805816 0.487113 17 6 0 -3.470422 -0.246054 -1.766816 18 6 0 2.658947 -0.984698 1.075066 19 6 0 -5.286223 -0.987667 0.207527 20 6 0 -4.809542 -0.417943 -2.100441 21 6 0 -3.204803 2.527734 1.301770 22 6 0 2.417310 -1.301213 2.383341 23 6 0 -5.695197 -0.785832 -1.101261 24 6 0 3.953964 -0.574481 0.498445 25 6 0 -2.799638 3.644202 -0.419468 26 6 0 5.151404 -0.719688 1.210090 27 6 0 3.991038 -0.024810 -0.788873 28 6 0 6.356655 -0.317154 0.657907 29 6 0 5.190998 0.379229 -1.352517 30 6 0 6.379479 0.235504 -0.628063 31 6 0 7.625564 0.652350 -1.205505 32 1 0 -1.530168 -1.998919 1.060324 33 1 0 -0.312661 1.080911 1.108323 34 1 0 -1.734655 0.428172 1.953549 35 1 0 -0.159330 -2.176309 -1.667929 36 1 0 -1.814264 -2.712805 -1.311223 37 1 0 -0.435751 -3.526248 -0.549993 38 1 0 -1.011645 1.184605 -1.364067 39 1 0 -2.757227 0.035034 -2.531793 40 1 0 -5.983404 -1.274362 0.984321 41 1 0 -5.163284 -0.270790 -3.113523 42 1 0 -3.614725 2.117766 2.213375 43 1 0 3.102090 -1.308554 3.218302 44 1 0 -2.867293 4.390738 -1.197535 45 1 0 5.151549 -1.161256 2.200390 46 1 0 3.065290 0.083676 -1.341236 47 1 0 7.279124 -0.434322 1.214982 48 1 0 5.211192 0.806481 -2.348643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447862 0.000000 3 F 8.755365 4.676616 0.000000 4 O 4.599623 4.266487 6.292437 0.000000 5 N 5.073098 3.506230 6.083228 2.957143 0.000000 6 N 2.559986 5.326628 8.705709 3.094994 4.810850 7 N 5.960070 4.643054 6.400305 2.824504 1.353502 8 N 7.158662 4.711991 5.972961 4.772217 2.188109 9 N 9.348595 12.814033 15.746856 9.485649 11.058446 10 C 3.850808 2.891964 5.669446 1.406633 2.467368 11 C 2.834663 3.108121 6.372588 2.392168 3.830012 12 C 3.662549 2.940812 6.368695 2.406821 1.449545 13 C 5.014610 2.370046 4.133521 2.419527 2.855080 14 C 3.921492 4.116694 6.399162 2.823261 5.019353 15 C 1.745096 4.152211 7.839028 3.014497 4.311782 16 C 5.234272 1.352346 3.588286 3.734322 3.369303 17 C 6.251021 3.613702 3.610473 2.745772 3.613091 18 C 2.534458 6.247511 9.962873 4.362793 5.655706 19 C 6.542677 2.333272 2.343729 4.864544 4.394914 20 C 7.399822 4.108239 2.353784 4.133704 4.586344 21 C 5.942424 3.575132 5.810919 4.188658 1.340551 22 C 1.715669 6.006835 10.146915 5.110894 5.867157 23 C 7.497713 3.587569 1.341018 4.989390 4.889744 24 C 3.981851 7.622407 11.115446 5.148533 6.606530 25 C 7.097297 5.187674 6.299571 4.032400 2.089267 26 C 4.705951 8.723855 12.422527 6.529489 7.785483 27 C 4.969184 8.021894 11.038843 4.836274 6.613052 28 C 6.079959 9.992029 13.520961 7.445215 8.791677 29 C 6.287480 9.382894 12.255490 6.007928 7.768327 30 C 6.759929 10.288758 13.446103 7.222211 8.784854 31 C 8.191046 11.681627 14.706514 8.450577 10.023141 32 H 2.775560 2.361443 6.080272 3.304450 4.076236 33 H 3.334265 3.904567 7.419111 2.567979 2.075210 34 H 3.345168 2.317630 6.386971 3.352604 2.059588 35 H 4.388062 4.967470 6.945751 2.533484 5.201749 36 H 4.788288 3.926604 5.468355 3.115421 5.151312 37 H 3.828722 4.631009 7.093191 3.849709 5.928644 38 H 5.212092 4.584482 6.351222 0.972458 2.488678 39 H 6.457817 4.491670 4.493412 2.328144 3.847681 40 H 6.949274 2.570494 2.608243 5.836115 5.085049 41 H 8.352634 5.191144 2.597522 4.752623 5.392019 42 H 5.822744 3.150511 5.822333 4.844890 2.128195 43 H 2.452487 6.815840 11.105621 6.150466 6.682627 44 H 8.043405 6.189803 6.754680 4.633276 3.130137 45 H 4.439614 8.714027 12.667282 7.039784 8.075564 46 H 4.898261 7.388957 10.110513 3.883710 5.899004 47 H 6.780654 10.858085 14.517620 8.491692 9.726403 48 H 7.108560 9.846796 12.365673 6.148904 8.031877 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.979901 2.254739 0.000000 9 N 7.612307 10.697351 12.768574 0.000000 10 C 3.203378 2.980962 4.423076 10.333622 0.000000 11 C 2.491272 4.471421 5.863890 10.045457 1.558411 12 C 3.550937 2.430068 3.603149 10.352937 1.548988 13 C 4.652162 3.361896 4.201461 11.779379 1.536027 14 C 3.034038 5.406681 6.924785 10.125956 2.553687 15 C 1.297302 4.929506 6.487291 8.869387 2.546959 16 C 5.509604 4.205233 4.387315 12.885313 2.574369 17 C 5.475572 3.644437 4.507893 12.166093 2.548281 18 C 1.379228 6.026593 7.802403 6.865039 4.411025 19 C 6.842455 5.099375 4.857276 14.183492 3.864238 20 C 6.815108 4.634777 4.965442 13.522204 3.842549 21 C 6.049100 2.199981 1.323481 12.301556 3.533094 22 C 2.314014 6.501534 7.984637 7.766873 4.791376 23 C 7.380669 5.253324 5.108584 14.448466 4.328437 24 C 2.458052 6.738286 8.669812 5.389512 5.515701 25 C 6.440697 1.321895 1.355311 11.802766 4.084515 26 C 3.736478 7.970338 9.817571 4.831973 6.817781 27 C 2.840282 6.465669 8.570927 4.832386 5.547351 28 C 4.874042 8.817360 10.744507 3.509576 7.910983 29 C 4.223099 7.478905 9.614176 3.509722 6.841285 30 C 5.069477 8.599217 10.652720 2.595193 7.922153 31 C 6.470658 9.730207 11.799472 1.159949 9.243610 32 H 3.327796 4.961507 5.978296 10.939712 2.140979 33 H 2.963390 2.719985 4.199295 9.367683 2.164496 34 H 3.990365 3.304958 3.917070 10.997148 2.197760 35 H 2.807478 5.333664 7.108767 9.344451 2.829521 36 H 4.068108 5.511839 6.828756 11.089293 2.771067 37 H 3.274570 6.411424 7.882609 10.192444 3.500334 38 H 3.768874 1.992514 4.081842 9.650889 1.934977 39 H 5.246411 3.540121 4.824780 11.461812 2.713016 40 H 7.578093 5.922124 5.384885 15.026811 4.725842 41 H 7.554576 5.218317 5.566946 13.927893 4.711291 42 H 6.375197 3.227850 2.152651 12.898120 3.924196 43 H 3.356599 7.349630 8.732195 7.732064 5.807533 44 H 7.162015 2.101143 2.150321 12.001370 4.923545 45 H 4.092064 8.424589 10.124720 5.633943 7.124712 46 H 2.470441 5.654971 7.826305 5.650053 4.745582 47 H 5.836997 9.796516 11.663911 3.492292 8.898553 48 H 4.855232 7.566237 9.755945 3.492199 7.154747 11 12 13 14 15 11 C 0.000000 12 C 2.550153 0.000000 13 C 2.526809 2.528268 0.000000 14 C 1.532164 3.910865 3.075720 0.000000 15 C 1.507522 2.900506 3.870897 2.495275 0.000000 16 C 3.167379 3.088502 1.393895 3.838833 4.492275 17 C 3.566843 3.638463 1.394809 3.627956 4.912440 18 C 3.672778 4.411138 5.890031 4.293097 2.217727 19 C 4.448132 4.387933 2.448916 4.861894 5.832003 20 C 4.744486 4.798049 2.438463 4.689295 6.168438 21 C 4.829234 2.528388 3.454792 6.031933 5.413851 22 C 3.915560 4.550411 6.181775 4.770836 2.436372 23 C 5.075658 5.073457 2.792512 5.194146 6.529442 24 C 4.940765 5.523063 7.020788 5.351915 3.585895 25 C 5.612027 3.474997 4.081779 6.530329 6.171599 26 C 6.160606 6.700101 8.325834 6.590202 4.722997 27 C 5.224468 5.712643 7.008886 5.437808 4.125680 28 C 7.354126 7.814079 9.423415 7.674934 5.972749 29 C 6.585912 6.982540 8.277171 6.705913 5.510467 30 C 7.537831 7.937980 9.403209 7.726184 6.302734 31 C 8.918500 9.261646 10.704872 9.040026 7.719862 32 H 1.093413 2.821132 2.635241 2.149563 2.110281 33 H 2.842446 1.091661 3.462346 4.183770 2.624513 34 H 2.746633 1.089003 2.863539 4.224963 3.072055 35 H 2.167346 4.190811 3.541679 1.090513 2.755183 36 H 2.171139 4.245547 2.704538 1.092576 3.447507 37 H 2.163784 4.706237 4.018288 1.092481 2.726456 38 H 3.224331 2.423713 2.714151 3.780195 3.754393 39 H 3.754013 3.879965 2.130250 3.632728 4.938292 40 H 5.161205 5.068157 3.424289 5.642753 6.474852 41 H 5.625488 5.706045 3.422461 5.391873 7.024085 42 H 4.987489 2.864405 3.751058 6.271314 5.569087 43 H 4.950411 5.421042 7.181322 5.814103 3.495994 44 H 6.467209 4.458126 4.879878 7.253599 7.021063 45 H 6.340029 6.916066 8.606622 6.865794 4.847057 46 H 4.580417 5.068256 6.148213 4.720083 3.724959 47 H 8.289913 8.738604 10.414533 8.632166 6.866622 48 H 7.052524 7.383692 8.513179 7.058574 6.143382 16 17 18 19 20 16 C 0.000000 17 C 2.370023 0.000000 18 C 6.630647 6.796401 0.000000 19 C 1.383858 2.783012 7.992394 0.000000 20 C 2.756175 1.390716 8.135317 2.424568 0.000000 21 C 3.510183 4.144957 6.839016 4.229388 4.777786 22 C 6.655573 7.280285 1.367536 8.011049 8.550547 23 C 2.364947 2.384103 8.635258 1.385974 1.384951 24 C 7.900518 7.769221 1.475750 9.253995 9.142087 25 C 4.683181 4.171257 7.311396 5.294378 4.833881 26 C 9.123660 9.133574 2.510140 10.489090 10.501005 27 C 8.074006 7.528526 2.483972 9.380164 8.906456 28 C 10.312813 10.122045 3.780566 11.670864 11.502287 29 C 9.392624 8.693838 3.763607 10.680558 10.060103 30 C 10.434788 9.927196 4.269883 11.759378 11.304383 31 C 11.782468 11.146440 5.705104 13.092004 12.513125 32 H 2.752197 3.850954 4.310168 3.982191 4.821225 33 H 4.138375 4.471992 3.619158 5.461389 5.724043 34 H 2.924149 4.160359 4.698050 4.203193 5.158069 35 H 4.565064 3.833927 4.109336 5.587060 4.990329 36 H 3.376805 3.005876 5.356337 4.163797 3.854990 37 H 4.558316 4.631367 4.321741 5.526781 5.585293 38 H 3.997801 2.873078 4.912076 5.045859 4.187413 39 H 3.350710 1.082981 6.586671 3.865956 2.145518 40 H 2.151593 3.865391 8.647681 1.082434 3.409863 41 H 3.839211 2.163333 8.901755 3.399765 1.083108 42 H 3.411038 4.631457 7.090839 4.057222 5.144552 43 H 7.572824 8.317345 2.212401 8.918045 9.574765 44 H 5.567737 4.710380 8.037372 6.062398 5.264122 45 H 9.261499 9.534921 2.740546 10.627734 10.875339 46 H 7.297425 6.557849 2.673023 8.561205 7.927231 47 H 11.251996 11.157029 4.654946 12.617809 12.535076 48 H 9.718186 8.764518 4.630773 10.952110 10.098313 21 22 23 24 25 21 C 0.000000 22 C 6.887581 0.000000 23 C 4.791277 8.844254 0.000000 24 C 7.843278 2.538164 9.783151 0.000000 25 C 2.091248 7.715531 5.336132 8.015672 0.000000 26 C 8.965508 3.031495 11.090332 1.400494 9.215100 27 C 7.916210 3.764142 9.721105 1.400250 7.727315 28 C 9.996470 4.411795 12.188580 2.421687 10.034480 29 C 9.063707 4.947107 10.951244 2.421957 8.682218 30 C 10.041764 5.208535 12.127030 2.794319 9.793821 31 C 11.273878 6.619829 13.398579 4.229563 10.874460 32 H 4.832524 4.221345 4.846803 5.693895 5.970440 33 H 3.239629 3.840954 6.110539 4.616965 3.884541 34 H 2.644676 4.518219 5.146996 5.956763 4.136212 35 H 6.342084 4.880333 5.735884 4.917135 6.512160 36 H 6.018685 5.792117 4.338081 6.412472 6.494438 37 H 6.909946 4.657809 5.956135 5.392750 7.551182 38 H 3.704135 5.655094 5.087961 5.587541 3.184149 39 H 4.594570 7.260849 3.369260 7.388771 4.182082 40 H 4.719887 8.516453 2.161337 9.973826 6.024886 41 H 5.582311 9.420334 2.144154 9.811359 5.307722 42 H 1.080340 6.935687 4.872993 8.214270 3.150593 43 H 7.626735 1.079878 9.814485 2.943157 8.520185 44 H 3.135478 8.552660 5.899423 8.605771 1.080408 45 H 9.178495 2.743925 11.344327 2.162205 9.652848 46 H 7.230004 4.026198 8.806802 2.146471 6.922744 47 H 10.894678 5.074820 13.184140 3.404373 10.994873 48 H 9.333659 5.885561 11.092373 3.404936 8.714803 26 27 28 29 30 26 C 0.000000 27 C 2.413536 0.000000 28 C 1.385486 2.788330 0.000000 29 C 2.788573 1.385946 2.426007 0.000000 30 C 2.408187 2.407961 1.399883 1.399278 0.000000 31 C 3.720088 3.720472 2.454053 2.454245 1.435245 32 H 6.804577 6.148199 8.074172 7.526716 8.390817 33 H 5.754000 4.831542 6.829147 6.069461 6.965235 34 H 7.020549 6.364717 8.228214 7.674447 8.517101 35 H 6.213584 4.756809 7.164079 5.937699 7.046573 36 H 7.671379 6.418699 8.739596 7.657420 8.734796 37 H 6.495457 5.649211 7.608817 6.896166 7.784872 38 H 6.945198 5.178838 7.786881 6.254722 7.488071 39 H 8.781670 6.969966 9.662354 8.042602 9.335083 40 H 11.150900 10.207600 12.381432 11.535269 12.558677 41 H 11.193208 9.448074 12.121668 10.523061 11.818174 42 H 9.268373 8.452914 10.381558 9.658098 10.559394 43 H 2.929056 4.300660 4.258015 5.301371 5.283930 44 H 9.808802 8.167054 10.520843 9.002904 10.153475 45 H 1.084287 3.402057 2.131676 3.872699 3.385100 46 H 3.392127 1.083459 3.871734 2.146185 3.393452 47 H 2.146777 3.872292 1.083978 3.407959 2.157508 48 H 3.872641 2.147721 3.407930 1.084076 2.156689 31 32 33 34 35 31 C 0.000000 32 H 9.797481 0.000000 33 H 8.279667 3.312096 0.000000 34 H 9.881477 2.594309 1.778354 0.000000 35 H 8.295765 3.058435 4.282589 4.730758 0.000000 36 H 10.022266 2.492905 4.743553 4.531094 1.775915 37 H 9.103581 2.474591 4.898068 4.857191 1.774408 38 H 8.655046 4.035017 2.571389 3.478722 3.480591 39 H 10.485346 4.306500 4.507793 4.617197 3.519285 40 H 13.918031 4.512436 6.141662 4.678664 6.462800 41 H 12.963308 5.797151 6.571120 6.157862 5.546197 42 H 11.839776 4.756260 3.633158 2.541044 6.741169 43 H 6.623974 5.156674 4.671411 5.292439 5.938443 44 H 11.138925 6.907499 4.774733 5.187883 7.119019 45 H 4.583671 6.829844 6.006457 7.071564 6.648283 46 H 4.597598 5.587748 4.290148 5.832132 3.951258 47 H 2.675749 8.948492 7.742255 9.085019 8.165555 48 H 2.675764 8.058366 6.522184 8.179044 6.180850 36 37 38 39 40 36 H 0.000000 37 H 1.772416 0.000000 38 H 3.979548 4.815237 0.000000 39 H 3.151126 4.690364 2.394192 0.000000 40 H 4.971958 6.180741 6.023275 4.948312 0.000000 41 H 4.519697 6.286434 4.734435 2.494203 4.297916 42 H 6.244908 7.042512 4.521605 5.252589 4.315987 43 H 6.830743 5.624458 6.643550 8.318678 9.356177 44 H 7.182069 8.307248 3.708159 4.556809 6.823782 45 H 7.953696 6.661510 7.496225 9.293730 11.201732 46 H 5.624168 5.090669 4.223028 5.943189 9.440940 47 H 9.708908 8.496731 8.832285 10.723197 13.291107 48 H 7.925822 7.341366 6.311582 8.007770 11.864128 41 42 43 44 45 41 H 0.000000 42 H 6.039791 0.000000 43 H 10.463525 7.606915 0.000000 44 H 5.538269 4.166457 9.360292 0.000000 45 H 11.637284 9.359472 2.293060 10.328231 0.000000 46 H 8.424730 7.835521 4.767499 7.332596 4.294817 47 H 13.174832 11.233249 4.714359 11.491353 2.454799 48 H 10.458265 10.021392 6.317639 8.912568 4.956738 46 47 48 46 H 0.000000 47 H 4.955700 0.000000 48 H 2.478348 4.302947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833996 0.0627163 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0198853660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9777634647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000007 0.000100 -0.000076 Rot= 1.000000 0.000004 -0.000004 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558374 A.U. after 7 cycles NFock= 7 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 0.000011596 -0.000000942 0.000035940 2 9 0.000008580 0.000003801 -0.000008889 3 9 0.000006580 -0.000001572 -0.000001486 4 8 0.000012805 -0.000030991 -0.000009552 5 7 -0.000015590 -0.000035232 -0.000070847 6 7 0.000006804 0.000004617 -0.000047893 7 7 0.000021191 -0.000001114 0.000042103 8 7 -0.000081535 0.000045035 0.000014045 9 7 0.000049061 0.000007831 -0.000004652 10 6 0.000021591 0.000026437 -0.000030783 11 6 -0.000008511 -0.000019230 0.000015985 12 6 0.000013755 -0.000012919 0.000027216 13 6 0.000000916 -0.000009150 0.000056764 14 6 -0.000000516 0.000005818 0.000009480 15 6 -0.000005356 0.000009163 -0.000024803 16 6 -0.000002659 0.000006375 -0.000021296 17 6 -0.000015977 -0.000007453 -0.000019553 18 6 0.000004976 -0.000012538 0.000004389 19 6 0.000014010 -0.000005688 0.000014770 20 6 0.000019361 0.000014674 -0.000008484 21 6 0.000039286 0.000060607 0.000003110 22 6 -0.000019728 -0.000003069 -0.000007423 23 6 -0.000024161 0.000003252 0.000006910 24 6 -0.000016836 0.000020044 0.000006070 25 6 0.000007557 -0.000040443 0.000037457 26 6 -0.000002290 -0.000028183 0.000026249 27 6 0.000004055 0.000000541 0.000004919 28 6 0.000041970 0.000007796 0.000001942 29 6 -0.000012756 0.000018991 -0.000040460 30 6 0.000013245 -0.000012155 0.000026686 31 6 -0.000078165 -0.000004419 -0.000004596 32 1 -0.000005097 0.000013684 -0.000015116 33 1 -0.000005223 -0.000004810 0.000010656 34 1 0.000000769 -0.000010414 0.000006122 35 1 0.000004210 0.000002434 -0.000014756 36 1 0.000006720 0.000002688 0.000001121 37 1 -0.000001815 0.000003545 -0.000000115 38 1 -0.000002213 0.000004895 0.000005199 39 1 -0.000011494 0.000000730 -0.000002513 40 1 -0.000002275 -0.000000735 0.000000901 41 1 -0.000000116 0.000003394 -0.000002750 42 1 0.000008782 -0.000014019 -0.000011099 43 1 -0.000001189 -0.000005347 -0.000000697 44 1 0.000000917 -0.000005001 0.000010882 45 1 0.000001269 0.000000543 -0.000019337 46 1 0.000003418 0.000003580 -0.000002575 47 1 -0.000006536 -0.000003794 -0.000002686 48 1 -0.000003386 -0.000001256 0.000003444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081535 RMS 0.000020594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070528 RMS 0.000013136 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= -4.18D-07 DEPred=-5.31D-07 R= 7.86D-01 Trust test= 7.86D-01 RLast= 4.41D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00275 0.00369 0.00527 0.00676 0.00745 Eigenvalues --- 0.00938 0.01077 0.01248 0.01491 0.01565 Eigenvalues --- 0.01613 0.01715 0.01770 0.01816 0.02005 Eigenvalues --- 0.02090 0.02105 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02211 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02278 0.02281 Eigenvalues --- 0.02291 0.02407 0.02445 0.02501 0.02548 Eigenvalues --- 0.02654 0.02676 0.03784 0.04901 0.05016 Eigenvalues --- 0.05417 0.05612 0.05681 0.05750 0.05999 Eigenvalues --- 0.06691 0.07427 0.08251 0.09239 0.12712 Eigenvalues --- 0.14694 0.15889 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16026 0.16060 0.16084 0.16152 0.16976 Eigenvalues --- 0.17476 0.19108 0.19926 0.21986 0.22316 Eigenvalues --- 0.22476 0.22780 0.23224 0.23545 0.24067 Eigenvalues --- 0.24103 0.24448 0.24892 0.24946 0.24999 Eigenvalues --- 0.25052 0.25114 0.25364 0.25858 0.26644 Eigenvalues --- 0.27456 0.28253 0.28537 0.29010 0.29504 Eigenvalues --- 0.30872 0.31641 0.32735 0.33972 0.34491 Eigenvalues --- 0.34525 0.34592 0.34611 0.34951 0.35191 Eigenvalues --- 0.35339 0.35482 0.35490 0.35561 0.35616 Eigenvalues --- 0.35644 0.35709 0.35751 0.35953 0.36042 Eigenvalues --- 0.36645 0.39024 0.40274 0.41956 0.42547 Eigenvalues --- 0.43101 0.43359 0.44610 0.45943 0.46239 Eigenvalues --- 0.46743 0.47006 0.47505 0.47689 0.47713 Eigenvalues --- 0.47948 0.48203 0.48673 0.49560 0.52499 Eigenvalues --- 0.53139 0.53353 0.54904 0.56298 0.60796 Eigenvalues --- 0.61669 0.65487 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.77705779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15900 0.07833 0.12292 -0.18877 -0.12028 RFO-DIIS coefs: -0.07064 0.01885 -0.00047 0.00104 Iteration 1 RMS(Cart)= 0.00136606 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29775 0.00003 -0.00008 0.00008 -0.00000 3.29775 R2 3.24214 -0.00002 0.00013 -0.00012 0.00001 3.24215 R3 2.55556 -0.00001 0.00002 -0.00004 -0.00002 2.55555 R4 2.53416 -0.00001 -0.00006 0.00004 -0.00002 2.53413 R5 2.65815 0.00000 0.00003 -0.00002 0.00001 2.65816 R6 1.83768 0.00000 0.00003 -0.00001 0.00002 1.83770 R7 2.55775 -0.00006 0.00012 -0.00017 -0.00005 2.55770 R8 2.73924 0.00002 -0.00001 0.00004 0.00003 2.73927 R9 2.53327 0.00002 -0.00004 0.00005 0.00002 2.53329 R10 2.45155 0.00002 -0.00004 0.00007 0.00002 2.45157 R11 2.60636 0.00001 -0.00008 0.00005 -0.00003 2.60634 R12 2.49802 0.00001 -0.00000 0.00002 0.00002 2.49804 R13 2.50102 0.00001 -0.00002 0.00001 -0.00001 2.50100 R14 2.56117 0.00001 -0.00008 0.00006 -0.00002 2.56114 R15 2.19199 0.00005 -0.00004 0.00005 0.00001 2.19199 R16 2.94497 -0.00002 0.00013 -0.00016 -0.00003 2.94494 R17 2.92716 0.00002 -0.00001 0.00006 0.00004 2.92720 R18 2.90267 0.00000 -0.00006 0.00010 0.00004 2.90271 R19 2.89537 -0.00001 0.00005 -0.00004 0.00001 2.89538 R20 2.84880 -0.00002 0.00006 -0.00007 -0.00001 2.84879 R21 2.06625 -0.00001 0.00006 -0.00007 -0.00001 2.06624 R22 2.06294 -0.00001 0.00001 -0.00001 -0.00000 2.06294 R23 2.05792 0.00001 0.00001 -0.00001 -0.00000 2.05792 R24 2.63408 -0.00003 0.00001 0.00000 0.00002 2.63410 R25 2.63581 0.00003 -0.00008 0.00007 -0.00000 2.63580 R26 2.06077 0.00001 -0.00005 0.00005 0.00001 2.06078 R27 2.06467 -0.00001 0.00002 -0.00003 -0.00001 2.06466 R28 2.06449 -0.00000 0.00000 -0.00001 -0.00001 2.06448 R29 2.61511 -0.00001 -0.00003 -0.00001 -0.00003 2.61508 R30 2.62807 -0.00001 0.00004 -0.00002 0.00001 2.62808 R31 2.04654 -0.00001 0.00000 -0.00001 -0.00000 2.04653 R32 2.58427 0.00000 -0.00001 0.00001 0.00001 2.58427 R33 2.78876 -0.00001 0.00002 -0.00001 0.00001 2.78877 R34 2.61911 0.00001 0.00004 0.00000 0.00004 2.61915 R35 2.04550 0.00000 -0.00000 0.00001 0.00001 2.04551 R36 2.61718 0.00002 -0.00004 0.00004 -0.00001 2.61717 R37 2.04678 0.00000 -0.00000 0.00001 0.00001 2.04679 R38 2.04155 -0.00001 0.00003 -0.00005 -0.00001 2.04153 R39 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00002 -0.00006 0.00007 0.00001 2.64656 R41 2.64609 0.00001 0.00000 0.00003 0.00003 2.64612 R42 2.04168 -0.00001 0.00003 -0.00004 -0.00001 2.04167 R43 2.61819 0.00002 -0.00004 0.00004 -0.00001 2.61818 R44 2.04901 -0.00002 0.00006 -0.00007 -0.00001 2.04900 R45 2.61906 -0.00001 -0.00000 -0.00002 -0.00002 2.61904 R46 2.04744 -0.00000 0.00001 -0.00002 -0.00001 2.04743 R47 2.64540 0.00001 -0.00000 0.00003 0.00003 2.64542 R48 2.04842 -0.00001 0.00002 -0.00002 0.00000 2.04842 R49 2.64425 0.00002 -0.00004 0.00006 0.00002 2.64427 R50 2.04861 -0.00001 0.00003 -0.00002 0.00001 2.04861 R51 2.71222 -0.00002 0.00005 -0.00008 -0.00003 2.71219 A1 1.56195 -0.00001 0.00005 -0.00006 -0.00001 1.56194 A2 1.87515 -0.00001 0.00008 -0.00019 -0.00012 1.87503 A3 2.09738 0.00002 0.00013 -0.00000 0.00013 2.09751 A4 1.91100 -0.00001 -0.00006 0.00005 -0.00001 1.91098 A5 2.26771 -0.00001 -0.00001 0.00000 -0.00000 2.26771 A6 1.95251 -0.00003 0.00011 -0.00015 -0.00005 1.95246 A7 1.79216 -0.00001 0.00024 -0.00027 -0.00003 1.79212 A8 1.79136 -0.00007 0.00039 -0.00048 -0.00009 1.79127 A9 1.87547 -0.00001 0.00018 -0.00019 -0.00001 1.87546 A10 1.90146 0.00003 -0.00001 0.00013 0.00012 1.90157 A11 1.92928 0.00001 0.00007 0.00005 0.00012 1.92940 A12 1.92516 -0.00002 0.00014 -0.00024 -0.00011 1.92505 A13 1.91083 0.00000 -0.00016 0.00006 -0.00010 1.91073 A14 1.92117 -0.00001 -0.00020 0.00018 -0.00001 1.92116 A15 1.94490 0.00002 -0.00007 0.00010 0.00003 1.94493 A16 1.96065 -0.00001 0.00015 -0.00018 -0.00003 1.96062 A17 1.85623 -0.00001 0.00002 -0.00009 -0.00007 1.85616 A18 1.92592 -0.00001 0.00006 -0.00004 0.00002 1.92594 A19 1.89821 -0.00000 -0.00003 0.00007 0.00004 1.89826 A20 1.87425 0.00001 -0.00015 0.00015 0.00000 1.87426 A21 1.93209 0.00003 0.00005 0.00004 0.00009 1.93217 A22 1.89681 -0.00001 0.00013 -0.00003 0.00010 1.89690 A23 1.87803 -0.00001 -0.00014 0.00004 -0.00010 1.87793 A24 1.90019 -0.00000 -0.00004 0.00007 0.00003 1.90022 A25 1.94872 -0.00001 -0.00007 -0.00001 -0.00008 1.94863 A26 1.90722 0.00000 0.00008 -0.00010 -0.00003 1.90719 A27 2.14476 -0.00002 -0.00020 0.00012 -0.00008 2.14468 A28 2.10694 0.00003 0.00012 -0.00005 0.00008 2.10702 A29 2.03146 -0.00001 0.00008 -0.00007 0.00000 2.03146 A30 1.92551 0.00001 -0.00018 0.00018 0.00000 1.92551 A31 1.92862 -0.00000 0.00001 -0.00003 -0.00001 1.92861 A32 1.91857 -0.00001 0.00006 -0.00008 -0.00003 1.91855 A33 1.90025 -0.00000 0.00005 -0.00004 0.00001 1.90026 A34 1.89800 0.00000 0.00003 -0.00001 0.00003 1.89802 A35 1.89224 0.00000 0.00003 -0.00003 0.00000 1.89224 A36 1.98570 0.00002 -0.00007 0.00011 0.00003 1.98573 A37 2.11350 -0.00002 0.00010 -0.00010 -0.00001 2.11349 A38 2.18395 0.00000 -0.00002 -0.00000 -0.00003 2.18392 A39 2.08228 -0.00002 -0.00003 0.00001 -0.00002 2.08226 A40 2.04234 0.00001 0.00010 -0.00008 0.00003 2.04236 A41 2.15855 0.00002 -0.00007 0.00007 -0.00001 2.15855 A42 2.13255 0.00000 -0.00004 0.00004 0.00000 2.13255 A43 2.05998 0.00001 -0.00006 0.00007 0.00001 2.05998 A44 2.09064 -0.00001 0.00010 -0.00011 -0.00001 2.09063 A45 2.00362 0.00001 0.00000 0.00004 0.00004 2.00366 A46 2.07367 -0.00000 0.00002 0.00001 0.00003 2.07370 A47 2.20581 -0.00001 -0.00002 -0.00005 -0.00007 2.20574 A48 2.04657 -0.00000 0.00003 -0.00003 0.00001 2.04658 A49 2.11171 0.00000 0.00003 0.00000 0.00003 2.11174 A50 2.12490 0.00000 -0.00006 0.00002 -0.00004 2.12487 A51 2.06635 -0.00000 0.00001 -0.00002 -0.00001 2.06634 A52 2.12008 -0.00000 0.00003 -0.00003 0.00001 2.12008 A53 2.09676 0.00000 -0.00004 0.00004 0.00000 2.09676 A54 1.92753 0.00005 -0.00019 0.00025 0.00007 1.92759 A55 2.14160 -0.00004 0.00017 -0.00020 -0.00003 2.14157 A56 2.21403 -0.00001 0.00001 -0.00005 -0.00003 2.21400 A57 1.92097 0.00001 -0.00009 0.00007 -0.00001 1.92096 A58 2.11078 -0.00001 0.00016 -0.00010 0.00006 2.11084 A59 2.25134 -0.00000 -0.00008 0.00003 -0.00004 2.25130 A60 2.06825 0.00001 -0.00003 0.00002 -0.00001 2.06823 A61 2.08405 -0.00000 0.00005 -0.00003 0.00002 2.08407 A62 2.13088 -0.00000 -0.00002 0.00001 -0.00000 2.13088 A63 2.12109 0.00000 -0.00002 -0.00002 -0.00004 2.12105 A64 2.08469 -0.00001 -0.00001 0.00000 -0.00001 2.08468 A65 2.07741 0.00001 0.00003 0.00002 0.00005 2.07746 A66 2.00260 0.00005 -0.00038 0.00046 0.00008 2.00268 A67 2.12372 -0.00002 0.00018 -0.00024 -0.00006 2.12366 A68 2.15685 -0.00002 0.00020 -0.00022 -0.00002 2.15684 A69 2.10731 -0.00001 -0.00001 -0.00001 -0.00003 2.10729 A70 2.10184 0.00000 -0.00007 0.00005 -0.00002 2.10182 A71 2.07396 0.00000 0.00008 -0.00004 0.00005 2.07401 A72 2.10743 0.00001 -0.00007 0.00005 -0.00002 2.10741 A73 2.07760 0.00000 -0.00006 0.00007 0.00000 2.07760 A74 2.09815 -0.00001 0.00014 -0.00012 0.00002 2.09817 A75 2.08863 -0.00001 0.00006 -0.00008 -0.00002 2.08861 A76 2.09911 0.00000 0.00005 -0.00003 0.00001 2.09912 A77 2.09543 0.00001 -0.00010 0.00011 0.00001 2.09544 A78 2.08849 -0.00002 0.00009 -0.00012 -0.00003 2.08846 A79 2.09985 0.00000 0.00000 0.00000 0.00001 2.09985 A80 2.09485 0.00001 -0.00009 0.00011 0.00002 2.09487 A81 2.09706 0.00002 -0.00009 0.00014 0.00005 2.09711 A82 2.09256 -0.00000 0.00003 -0.00006 -0.00003 2.09253 A83 2.09356 -0.00002 0.00006 -0.00008 -0.00002 2.09355 A84 3.14196 -0.00004 -0.00001 -0.00047 -0.00048 3.14148 A85 3.14094 0.00000 -0.00002 0.00017 0.00014 3.14108 D1 0.00693 -0.00000 0.00001 -0.00016 -0.00015 0.00679 D2 3.13930 -0.00000 -0.00002 -0.00010 -0.00012 3.13918 D3 -0.00535 0.00000 0.00015 -0.00003 0.00013 -0.00522 D4 3.12289 0.00000 -0.00007 0.00002 -0.00004 3.12284 D5 -2.84227 0.00001 -0.00115 0.00032 -0.00083 -2.84310 D6 -0.75648 -0.00001 -0.00089 -0.00002 -0.00090 -0.75738 D7 1.35668 0.00000 -0.00109 0.00033 -0.00077 1.35591 D8 3.03638 -0.00000 0.00046 -0.00001 0.00046 3.03684 D9 0.01029 -0.00001 -0.00006 -0.00039 -0.00045 0.00984 D10 -1.02829 -0.00001 0.00078 -0.00046 0.00033 -1.02797 D11 1.05777 -0.00000 0.00084 -0.00037 0.00047 1.05824 D12 3.12109 -0.00001 0.00093 -0.00049 0.00044 3.12153 D13 1.97114 0.00000 0.00142 0.00002 0.00145 1.97259 D14 -2.22598 0.00001 0.00149 0.00011 0.00159 -2.22438 D15 -0.16265 0.00001 0.00157 -0.00001 0.00156 -0.16109 D16 -0.01655 0.00002 0.00008 0.00045 0.00054 -0.01601 D17 3.13204 0.00000 -0.00002 0.00011 0.00009 3.13213 D18 -3.02784 0.00000 -0.00052 0.00002 -0.00050 -3.02834 D19 0.12075 -0.00001 -0.00062 -0.00033 -0.00095 0.11980 D20 -0.00640 0.00000 -0.00018 0.00030 0.00012 -0.00628 D21 -3.13833 0.00000 -0.00014 0.00023 0.00009 -3.13824 D22 0.00215 0.00000 0.00031 -0.00033 -0.00002 0.00213 D23 -3.12681 0.00000 0.00018 -0.00009 0.00009 -3.12672 D24 -0.00100 0.00001 0.00002 0.00021 0.00024 -0.00077 D25 3.13525 0.00001 0.00004 0.00017 0.00021 3.13546 D26 0.01474 -0.00001 -0.00006 -0.00030 -0.00037 0.01437 D27 -3.13421 0.00000 0.00005 0.00006 0.00011 -3.13410 D28 -0.00850 0.00000 0.00002 0.00005 0.00007 -0.00842 D29 3.13855 0.00000 0.00001 0.00009 0.00010 3.13865 D30 -0.92062 0.00001 0.00033 0.00006 0.00039 -0.92023 D31 1.25080 0.00001 0.00047 -0.00005 0.00042 1.25122 D32 -2.98669 0.00000 0.00039 -0.00003 0.00036 -2.98632 D33 -2.99120 -0.00001 0.00016 0.00016 0.00032 -2.99089 D34 -0.81979 -0.00001 0.00030 0.00004 0.00035 -0.81944 D35 1.22591 -0.00001 0.00023 0.00007 0.00029 1.22621 D36 1.17537 0.00001 0.00043 0.00004 0.00047 1.17584 D37 -2.93640 0.00001 0.00057 -0.00007 0.00050 -2.93590 D38 -0.89070 0.00001 0.00049 -0.00004 0.00045 -0.89025 D39 1.23038 0.00001 0.00012 0.00019 0.00031 1.23069 D40 -0.85365 0.00000 -0.00004 0.00016 0.00012 -0.85353 D41 -2.96087 0.00001 -0.00007 0.00026 0.00019 -2.96069 D42 -2.99816 0.00001 0.00041 -0.00011 0.00030 -2.99787 D43 1.20099 -0.00000 0.00025 -0.00014 0.00011 1.20110 D44 -0.90624 0.00001 0.00022 -0.00004 0.00018 -0.90606 D45 -0.88772 -0.00001 0.00017 -0.00007 0.00009 -0.88763 D46 -2.97175 -0.00002 0.00000 -0.00010 -0.00009 -2.97185 D47 1.20421 -0.00001 -0.00003 -0.00000 -0.00003 1.20418 D48 -3.07115 -0.00001 0.00051 -0.00018 0.00033 -3.07082 D49 0.06390 -0.00001 0.00047 -0.00007 0.00040 0.06430 D50 1.14928 -0.00000 0.00036 -0.00002 0.00034 1.14962 D51 -1.99886 -0.00000 0.00031 0.00010 0.00041 -1.99845 D52 -0.96974 0.00003 0.00042 0.00013 0.00055 -0.96919 D53 2.16531 0.00003 0.00037 0.00024 0.00061 2.16592 D54 1.11858 -0.00000 0.00043 -0.00019 0.00024 1.11882 D55 -0.98371 -0.00000 0.00048 -0.00025 0.00023 -0.98347 D56 -3.07157 -0.00000 0.00039 -0.00014 0.00026 -3.07131 D57 -1.07224 0.00000 0.00024 0.00000 0.00024 -1.07200 D58 3.10866 0.00000 0.00029 -0.00005 0.00023 3.10889 D59 1.02080 0.00001 0.00020 0.00006 0.00026 1.02105 D60 -3.12389 -0.00000 0.00040 -0.00020 0.00020 -3.12370 D61 1.05700 -0.00001 0.00045 -0.00026 0.00019 1.05719 D62 -1.03086 -0.00000 0.00036 -0.00015 0.00021 -1.03064 D63 1.92926 -0.00001 0.00026 0.00003 0.00029 1.92955 D64 -1.22266 -0.00001 0.00022 0.00010 0.00032 -1.22234 D65 -2.17205 0.00000 0.00033 -0.00000 0.00032 -2.17173 D66 0.95921 0.00000 0.00028 0.00007 0.00035 0.95957 D67 -0.10567 0.00001 0.00023 0.00015 0.00039 -0.10529 D68 3.02559 0.00001 0.00019 0.00023 0.00042 3.02601 D69 -0.00446 0.00000 -0.00013 0.00008 -0.00005 -0.00450 D70 3.13082 0.00000 -0.00006 0.00007 0.00001 3.13083 D71 -3.13977 0.00000 -0.00008 -0.00003 -0.00011 -3.13988 D72 -0.00449 0.00000 -0.00002 -0.00004 -0.00006 -0.00455 D73 -3.13279 -0.00000 -0.00002 0.00002 0.00000 -3.13278 D74 0.01632 -0.00000 0.00006 -0.00006 -0.00000 0.01631 D75 0.00267 0.00000 -0.00006 0.00013 0.00007 0.00274 D76 -3.13141 0.00000 0.00002 0.00005 0.00006 -3.13135 D77 3.13831 -0.00000 0.00012 -0.00006 0.00006 3.13837 D78 -0.00174 -0.00000 0.00008 -0.00004 0.00005 -0.00169 D79 0.00290 -0.00000 0.00005 -0.00005 0.00001 0.00290 D80 -3.13715 -0.00000 0.00002 -0.00003 -0.00001 -3.13716 D81 0.00056 -0.00000 0.00010 -0.00013 -0.00003 0.00053 D82 -3.14083 0.00000 -0.00002 0.00002 0.00000 -3.14083 D83 3.13451 -0.00000 0.00002 -0.00004 -0.00002 3.13449 D84 -0.00688 0.00000 -0.00011 0.00011 0.00001 -0.00687 D85 0.00307 -0.00000 -0.00029 0.00020 -0.00009 0.00298 D86 -3.12378 0.00000 -0.00005 0.00015 0.00010 -3.12368 D87 3.13092 -0.00000 -0.00015 -0.00006 -0.00021 3.13071 D88 0.00406 -0.00000 0.00010 -0.00012 -0.00002 0.00404 D89 -2.93295 0.00001 0.00105 0.00047 0.00152 -2.93144 D90 0.21048 0.00001 0.00130 0.00015 0.00145 0.21194 D91 0.22289 0.00001 0.00090 0.00074 0.00164 0.22453 D92 -2.91686 0.00001 0.00115 0.00043 0.00157 -2.91529 D93 -3.14119 -0.00000 0.00011 -0.00015 -0.00004 -3.14123 D94 0.00066 0.00000 -0.00001 0.00005 0.00004 0.00071 D95 -0.00116 -0.00000 0.00015 -0.00017 -0.00003 -0.00119 D96 3.14069 -0.00000 0.00003 0.00003 0.00006 3.14075 D97 3.13954 0.00000 -0.00019 0.00024 0.00005 3.13959 D98 -0.00231 0.00000 -0.00007 0.00003 -0.00003 -0.00235 D99 -0.00225 0.00000 -0.00006 0.00009 0.00003 -0.00223 D100 3.13908 -0.00000 0.00006 -0.00012 -0.00006 3.13902 D101 -3.13068 -0.00000 0.00026 -0.00022 0.00005 -3.13063 D102 0.02380 -0.00000 0.00030 -0.00019 0.00012 0.02392 D103 0.00908 0.00000 0.00001 0.00010 0.00011 0.00919 D104 -3.11963 0.00000 0.00005 0.00013 0.00019 -3.11945 D105 3.13276 0.00000 -0.00026 0.00024 -0.00003 3.13273 D106 -0.00633 0.00000 -0.00027 0.00024 -0.00003 -0.00636 D107 -0.00704 -0.00000 -0.00002 -0.00007 -0.00009 -0.00713 D108 3.13706 -0.00000 -0.00002 -0.00007 -0.00009 3.13696 D109 -0.00502 -0.00000 0.00002 -0.00008 -0.00006 -0.00507 D110 -3.14015 0.00000 -0.00002 0.00002 0.00001 -3.14015 D111 3.12390 -0.00000 -0.00002 -0.00011 -0.00013 3.12377 D112 -0.01124 -0.00000 -0.00006 -0.00000 -0.00006 -0.01131 D113 0.00097 0.00000 -0.00001 0.00003 0.00002 0.00099 D114 -3.13858 -0.00000 0.00007 -0.00005 0.00002 -3.13856 D115 3.14004 0.00000 -0.00000 0.00002 0.00001 3.14005 D116 0.00048 -0.00000 0.00007 -0.00005 0.00002 0.00050 D117 -0.00119 0.00000 -0.00005 0.00003 -0.00002 -0.00121 D118 -3.14003 0.00000 -0.00011 0.00010 -0.00001 -3.14004 D119 3.13396 -0.00000 -0.00001 -0.00008 -0.00008 3.13388 D120 -0.00488 -0.00000 -0.00007 -0.00000 -0.00007 -0.00495 D121 0.00320 0.00000 0.00004 -0.00000 0.00004 0.00324 D122 -3.14114 -0.00000 0.00010 -0.00007 0.00003 -3.14112 D123 -3.14043 0.00000 -0.00003 0.00007 0.00004 -3.14039 D124 -0.00159 0.00000 0.00002 -0.00000 0.00002 -0.00156 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007205 0.000006 NO RMS Displacement 0.001366 0.000004 NO Predicted change in Energy=-1.655963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762494 -1.702755 2.595611 2 9 0 -3.549558 -0.998634 1.766746 3 9 0 -6.992033 -0.955116 -1.398404 4 8 0 -0.814680 0.236689 -1.265863 5 7 0 -2.118478 2.018718 0.701780 6 7 0 1.555641 -1.053103 0.249856 7 7 0 -1.848861 2.725957 -0.420280 8 7 0 -3.658796 3.571033 0.625700 9 7 0 8.632574 0.990806 -1.670549 10 6 0 -1.513922 -0.222436 -0.134978 11 6 0 -0.878689 -1.581303 0.287577 12 6 0 -1.366355 0.816972 1.004007 13 6 0 -2.998671 -0.432652 -0.467812 14 6 0 -0.818322 -2.561081 -0.888833 15 6 0 0.489285 -1.409252 0.897211 16 6 0 -3.942976 -0.805115 0.487453 17 6 0 -3.470882 -0.247266 -1.767096 18 6 0 2.658710 -0.984807 1.074966 19 6 0 -5.286149 -0.986945 0.208461 20 6 0 -4.810150 -0.419169 -2.100142 21 6 0 -3.203216 2.528675 1.302104 22 6 0 2.417003 -1.301492 2.383191 23 6 0 -5.695540 -0.786067 -1.100367 24 6 0 3.953771 -0.574366 0.498594 25 6 0 -2.799668 3.644323 -0.419940 26 6 0 5.151326 -0.721331 1.209696 27 6 0 3.990744 -0.022777 -0.787926 28 6 0 6.356620 -0.318520 0.657818 29 6 0 5.190740 0.381536 -1.351269 30 6 0 6.379333 0.236126 -0.627315 31 6 0 7.625454 0.653271 -1.204425 32 1 0 -1.530422 -1.998809 1.059890 33 1 0 -0.312072 1.080837 1.106893 34 1 0 -1.733884 0.428383 1.952611 35 1 0 -0.159038 -2.177170 -1.668052 36 1 0 -1.814217 -2.713131 -1.311661 37 1 0 -0.436150 -3.526758 -0.549838 38 1 0 -1.012207 1.183616 -1.365910 39 1 0 -2.757889 0.033038 -2.532547 40 1 0 -5.983145 -1.272918 0.985693 41 1 0 -5.164199 -0.272800 -3.113234 42 1 0 -3.612271 2.119126 2.214278 43 1 0 3.101753 -1.308832 3.218177 44 1 0 -2.867878 4.390638 -1.198162 45 1 0 5.151488 -1.164548 2.199255 46 1 0 3.064899 0.086973 -1.339869 47 1 0 7.279196 -0.437042 1.214428 48 1 0 5.210882 0.810294 -2.346754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447089 0.000000 3 F 8.754645 4.676612 0.000000 4 O 4.599990 4.266416 6.292667 0.000000 5 N 5.073062 3.505219 6.083256 2.957556 0.000000 6 N 2.560019 5.326066 8.705692 3.095058 4.810350 7 N 5.960559 4.641986 6.399941 2.825065 1.353477 8 N 7.158296 4.711239 5.974403 4.773348 2.188161 9 N 9.348452 12.813166 15.747667 9.485940 11.057561 10 C 3.850913 2.891860 5.669459 1.406640 2.467473 11 C 2.834652 3.108213 6.372411 2.392148 3.829987 12 C 3.662543 2.940165 6.368683 2.406945 1.449561 13 C 5.014388 2.370034 4.133510 2.419653 2.855154 14 C 3.921359 4.117401 6.399491 2.823063 5.019464 15 C 1.745093 4.151742 7.838763 3.014687 4.311566 16 C 5.233692 1.352338 3.588273 3.734396 3.368793 17 C 6.250850 3.613693 3.610469 2.746062 3.613728 18 C 2.534452 6.246707 9.962694 4.363023 5.655259 19 C 6.541938 2.333267 2.343729 4.864663 4.394487 20 C 7.399463 4.108247 2.353782 4.133999 4.586846 21 C 5.941803 3.574598 5.812458 4.189601 1.340560 22 C 1.715674 6.005962 10.146447 5.111298 5.866986 23 C 7.497117 3.587583 1.341006 4.989610 4.889778 24 C 3.981833 7.621559 11.115493 5.148713 6.605874 25 C 7.097449 5.186615 6.299853 4.033327 2.089226 26 C 4.705932 8.723106 12.422479 6.529886 7.785620 27 C 4.969130 8.020898 11.039172 4.836098 6.611317 28 C 6.079917 9.991228 13.521088 7.445558 8.791581 29 C 6.287407 9.381881 12.255970 6.007773 7.766597 30 C 6.759837 10.287811 13.446451 7.222296 8.783901 31 C 8.190932 11.680649 14.706987 8.450632 10.022089 32 H 2.775527 2.361548 6.079613 3.304371 4.076099 33 H 3.334571 3.903962 7.419130 2.568107 2.075292 34 H 3.344712 2.316807 6.386822 3.352649 2.059528 35 H 4.387837 4.968140 6.946650 2.533444 5.202018 36 H 4.788222 3.927785 5.468813 3.114901 5.151399 37 H 3.828522 4.631554 7.093166 3.849612 5.928667 38 H 5.212902 4.584092 6.350870 0.972469 2.489291 39 H 6.457870 4.491660 4.493406 2.328524 3.848720 40 H 6.948398 2.570529 2.608212 5.836219 5.084400 41 H 8.352328 5.191157 2.597532 4.752966 5.392756 42 H 5.821577 3.150340 5.824536 4.845768 2.128180 43 H 2.452529 6.814897 11.105064 6.150910 6.682489 44 H 8.043741 6.188669 6.754690 4.634166 3.130078 45 H 4.439599 8.713369 12.666969 7.040289 8.076387 46 H 4.898183 7.387871 10.110947 3.883172 5.896386 47 H 6.780642 10.857365 14.517688 8.492148 9.726759 48 H 7.108484 9.845731 12.366373 6.148557 8.029531 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.979559 2.254793 0.000000 9 N 7.612392 10.697401 12.767462 0.000000 10 C 3.203173 2.981040 4.423745 10.333504 0.000000 11 C 2.491260 4.471553 5.864290 10.045602 1.558395 12 C 3.550208 2.430151 3.603229 10.351910 1.549010 13 C 4.652071 3.361716 4.202502 11.779587 1.536050 14 C 3.034190 5.406877 6.925671 10.126520 2.553707 15 C 1.297314 4.929773 6.487182 8.869432 2.546917 16 C 5.509332 4.204494 4.387544 12.885137 2.574343 17 C 5.475709 3.644848 4.510010 12.166996 2.548355 18 C 1.379215 6.026917 7.801820 6.864980 4.410899 19 C 6.842235 5.098618 4.857729 14.183548 3.864211 20 C 6.815251 4.634974 4.967649 13.523291 3.842615 21 C 6.048394 2.199956 1.323475 12.299904 3.533770 22 C 2.314035 6.502106 7.984084 7.766644 4.791420 23 C 7.380652 5.252977 5.109985 14.449125 4.328462 24 C 2.458066 6.738471 8.669006 5.389447 5.515518 25 C 6.440741 1.321904 1.355299 11.802598 4.084870 26 C 3.736351 7.971400 9.817519 4.831802 6.817812 27 C 2.840474 6.464649 8.569088 4.832490 5.546850 28 C 4.873956 8.818222 10.744217 3.509358 7.910953 29 C 4.223237 7.477902 9.612261 3.509897 6.840806 30 C 5.069472 8.599145 10.651557 2.595183 7.921878 31 C 6.470648 9.730033 11.798177 1.159953 9.243310 32 H 3.327806 4.961424 5.978431 10.939816 2.140908 33 H 2.962527 2.720367 4.199188 9.366375 2.164534 34 H 3.989379 3.304947 3.916916 10.995774 2.197721 35 H 2.807493 5.334144 7.109953 9.344973 2.829666 36 H 4.068164 5.511754 6.829828 11.089787 2.770978 37 H 3.275013 6.411629 7.883272 10.193435 3.500321 38 H 3.769277 1.993244 4.082977 9.651517 1.934914 39 H 5.246714 3.541160 4.827376 11.463115 2.713127 40 H 7.577800 5.921154 5.384798 15.026620 4.725820 41 H 7.554833 5.218814 5.569643 13.929429 4.711377 42 H 6.374112 3.227810 2.152622 12.895783 3.924919 43 H 3.356604 7.350270 8.731497 7.731620 5.807612 44 H 7.162303 2.101109 2.150297 12.001766 4.923820 45 H 4.091784 8.426321 10.125360 5.633728 7.124880 46 H 2.470801 5.652868 7.823695 5.650245 4.744796 47 H 5.836867 9.797870 11.664087 3.491916 8.898645 48 H 4.855453 7.564459 9.753376 3.492536 7.154123 11 12 13 14 15 11 C 0.000000 12 C 2.550061 0.000000 13 C 2.526725 2.528293 0.000000 14 C 1.532171 3.910809 3.075938 0.000000 15 C 1.507517 2.900151 3.870772 2.495295 0.000000 16 C 3.167377 3.088199 1.393905 3.839407 4.491973 17 C 3.566623 3.638770 1.394808 3.627831 4.912399 18 C 3.672734 4.410509 5.889907 4.293122 2.217691 19 C 4.448059 4.387687 2.448906 4.862452 5.831669 20 C 4.744275 4.798282 2.438470 4.689323 6.168338 21 C 4.829556 2.528409 3.455994 6.032706 5.413481 22 C 3.915543 4.550146 6.181636 4.770748 2.436359 23 C 5.075514 5.073457 2.792513 5.194485 6.529222 24 C 4.940761 5.522228 7.020718 5.352090 3.585888 25 C 5.612300 3.475043 4.082109 6.530898 6.171767 26 C 6.160432 6.699913 8.325852 6.589780 4.722870 27 C 5.224661 5.710929 7.008737 5.438776 4.125798 28 C 7.354005 7.813675 9.423457 7.674699 5.972656 29 C 6.586085 6.980860 8.277068 6.706837 5.510558 30 C 7.537835 7.936893 9.403173 7.726513 6.302707 31 C 8.918511 9.260486 10.704853 9.040410 7.719830 32 H 1.093405 2.821110 2.634858 2.149594 2.110275 33 H 2.842416 1.091660 3.462392 4.183633 2.624250 34 H 2.746368 1.089003 2.863479 4.224802 3.071360 35 H 2.167357 4.190751 3.542236 1.090516 2.755103 36 H 2.171130 4.245529 2.704736 1.092570 3.447511 37 H 2.163770 4.706135 4.018301 1.092477 2.726575 38 H 3.224380 2.424119 2.713843 3.779940 3.754884 39 H 3.753744 3.880481 2.130252 3.632241 4.938378 40 H 5.161196 5.067813 3.424296 5.643457 6.474470 41 H 5.625238 5.706392 3.422474 5.391738 7.024036 42 H 4.987768 2.864351 3.752557 6.272144 5.568383 43 H 4.950411 5.420846 7.181182 5.814004 3.495991 44 H 6.467487 4.458163 4.880025 7.254155 7.021386 45 H 6.339655 6.916452 8.606626 6.864781 4.846786 46 H 4.580787 5.065833 6.147957 4.721761 3.725184 47 H 8.289721 8.738557 10.414630 8.631631 6.866492 48 H 7.052823 7.381578 8.513055 7.059958 6.143547 16 17 18 19 20 16 C 0.000000 17 C 2.370033 0.000000 18 C 6.630213 6.796556 0.000000 19 C 1.383840 2.783010 7.991972 0.000000 20 C 2.756192 1.390722 8.135424 2.424581 0.000000 21 C 3.510706 4.146984 6.838006 4.230159 4.779883 22 C 6.655039 7.280347 1.367539 8.010427 8.550468 23 C 2.364955 2.384101 8.635106 1.385995 1.384948 24 C 7.900126 7.769544 1.475754 9.253676 9.142419 25 C 4.682736 4.172508 7.311462 5.293970 4.834985 26 C 9.123320 9.133919 2.510120 10.488751 10.501301 27 C 8.073572 7.528946 2.483985 9.379933 8.907007 28 C 10.312491 10.122503 3.780541 11.670594 11.502748 29 C 9.392220 8.694365 3.763600 10.680388 10.060801 30 C 10.434412 9.927714 4.269833 11.759162 11.305006 31 C 11.782102 11.147028 5.705039 13.091832 12.513859 32 H 2.751910 3.850342 4.310134 3.981744 4.820548 33 H 4.138114 4.472332 3.618488 5.461167 5.724316 34 H 2.923746 4.160514 4.697047 4.202832 5.158154 35 H 4.565843 3.834403 4.109206 5.587952 4.991003 36 H 3.377714 3.005403 5.356320 4.164709 3.854812 37 H 4.558634 4.631024 4.321997 5.527039 5.585019 38 H 3.997426 2.872883 4.912796 5.045449 4.187169 39 H 3.350721 1.082979 6.587086 3.865953 2.145516 40 H 2.151597 3.865394 8.647117 1.082438 3.409866 41 H 3.839231 2.163346 8.902016 3.399785 1.083112 42 H 3.412107 4.633696 7.089262 4.058675 5.147045 43 H 7.572238 8.317415 2.212381 8.917337 9.574665 44 H 5.567135 4.711418 8.037767 6.061768 5.265000 45 H 9.261141 9.535125 2.740488 10.627280 10.875414 46 H 7.296933 6.558252 2.673038 8.560994 7.927836 47 H 11.251716 11.157494 4.654932 12.617538 12.535509 48 H 9.717788 8.765128 4.630782 10.952025 10.099182 21 22 23 24 25 21 C 0.000000 22 C 6.886638 0.000000 23 C 4.792812 8.843878 0.000000 24 C 7.842000 2.538124 9.783184 0.000000 25 C 2.091161 7.715716 5.336422 8.015608 0.000000 26 C 8.964901 3.031534 11.090314 1.400501 9.215907 27 C 7.913987 3.764008 9.721333 1.400268 7.726107 28 C 9.995603 4.411771 12.188698 2.421671 10.035102 29 C 9.061406 4.946957 10.951590 2.421948 8.681000 30 C 10.040104 5.208404 12.127292 2.794265 9.793511 31 C 11.272086 6.619672 13.398933 4.229494 10.874050 32 H 4.832703 4.221320 4.846200 5.693897 5.970412 33 H 3.239298 3.840869 6.110569 4.615966 3.884689 34 H 2.644489 4.517491 5.146870 5.955593 4.136080 35 H 6.343013 4.880099 5.736749 4.917167 6.513101 36 H 6.019768 5.792052 4.338535 6.412567 6.494882 37 H 6.910471 4.657784 5.956144 5.393258 7.551655 38 H 3.705131 5.656058 5.087609 5.588185 3.185114 39 H 4.596853 7.261195 3.369253 7.389394 4.184044 40 H 4.720193 8.515650 2.161339 9.973341 6.024084 41 H 5.584705 9.420378 2.144155 9.811913 5.309303 42 H 1.080333 6.934068 4.875143 8.212397 3.150501 43 H 7.625643 1.079879 9.814044 2.943044 8.520352 44 H 3.135393 8.553151 5.899450 8.606111 1.080403 45 H 9.178555 2.744084 11.344107 2.162196 9.654341 46 H 7.227115 4.026012 8.807090 2.146487 6.920560 47 H 10.894225 5.074860 13.184228 3.404369 10.996008 48 H 9.330812 5.885387 11.092876 3.404940 8.712821 26 27 28 29 30 26 C 0.000000 27 C 2.413591 0.000000 28 C 1.385482 2.788370 0.000000 29 C 2.788621 1.385934 2.426063 0.000000 30 C 2.408181 2.407942 1.399898 1.399288 0.000000 31 C 3.720057 3.720434 2.454031 2.454229 1.435230 32 H 6.804421 6.148365 8.074061 7.526868 8.390817 33 H 5.753876 4.829341 6.828713 6.067332 6.963901 34 H 7.019962 6.362818 8.227429 7.672563 8.515707 35 H 6.212959 4.757806 7.163661 5.938640 7.046802 36 H 7.670938 6.419491 8.739312 7.658194 8.735027 37 H 6.495095 5.650837 7.608741 6.897749 7.785635 38 H 6.946344 5.178703 7.787907 6.254606 7.488533 39 H 8.782319 6.970715 9.663141 8.043480 9.335951 40 H 11.150375 10.207205 12.380960 11.534917 12.558259 41 H 11.193702 9.448945 12.122384 10.524136 11.819134 42 H 9.267039 8.450256 10.379955 9.655327 10.557106 43 H 2.929146 4.300360 4.257970 5.301041 5.283676 44 H 9.810078 8.166224 10.521986 9.002092 10.153656 45 H 1.084283 3.402090 2.131698 3.872743 3.385113 46 H 3.392169 1.083455 3.871770 2.146182 3.393443 47 H 2.146783 3.872332 1.083979 3.408008 2.157528 48 H 3.872694 2.147717 3.407988 1.084080 2.156714 31 32 33 34 35 31 C 0.000000 32 H 9.797485 0.000000 33 H 8.278245 3.312221 0.000000 34 H 9.880013 2.594149 1.778337 0.000000 35 H 8.296063 3.058459 4.282330 4.730565 0.000000 36 H 10.022552 2.492999 4.743420 4.531118 1.775918 37 H 9.104427 2.474527 4.897968 4.856903 1.774424 38 H 8.655434 4.034957 2.572063 3.479047 3.480527 39 H 10.486296 4.305889 4.508373 4.617523 3.519432 40 H 13.917643 4.512113 6.141329 4.678202 6.463765 41 H 12.964428 5.796414 6.571526 6.158044 5.546785 42 H 11.837345 4.756480 3.632583 2.540752 6.742067 43 H 6.623679 5.156677 4.671428 5.291782 5.938181 44 H 11.139029 6.907433 4.774956 5.187753 7.120022 45 H 4.583669 6.829500 6.007121 7.071535 6.647041 46 H 4.597576 5.588050 4.286997 5.829691 3.953203 47 H 2.675730 8.948316 7.742278 9.084574 8.164806 48 H 2.675767 8.058627 6.519502 8.176807 6.182363 36 37 38 39 40 36 H 0.000000 37 H 1.772409 0.000000 38 H 3.978793 4.815126 0.000000 39 H 3.150004 4.689751 2.394217 0.000000 40 H 4.973129 6.181165 6.022858 4.948314 0.000000 41 H 4.519210 6.285992 4.734272 2.494206 4.297920 42 H 6.246275 7.043018 4.522528 5.254910 4.316992 43 H 6.830684 5.624401 6.644608 8.319065 9.355247 44 H 7.182382 8.307755 3.708995 4.558657 6.822755 45 H 7.952715 6.660274 7.497694 9.294214 11.201095 46 H 5.625579 5.093186 4.222096 5.943925 9.440584 47 H 9.708340 8.496208 8.833575 10.723986 13.290624 48 H 7.927039 7.343562 6.310964 8.008743 11.863862 41 42 43 44 45 41 H 0.000000 42 H 6.042531 0.000000 43 H 10.463560 7.605053 0.000000 44 H 5.539698 4.166370 9.360796 0.000000 45 H 11.637490 9.358751 2.293563 10.330187 0.000000 46 H 8.425694 7.832382 4.767117 7.330720 4.294829 47 H 13.175497 11.231997 4.714452 11.493050 2.454850 48 H 10.459584 10.018188 6.317244 8.910920 4.956786 46 47 48 46 H 0.000000 47 H 4.955737 0.000000 48 H 2.478358 4.302997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834021 0.0627199 0.0596717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0174800165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9753599278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000015 0.000134 0.000100 Rot= 1.000000 0.000011 0.000006 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2286 1767. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558388 A.U. after 7 cycles NFock= 7 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 0.000019056 -0.000013639 0.000027902 2 9 0.000000465 -0.000001706 0.000000301 3 9 -0.000001119 0.000000499 -0.000003703 4 8 -0.000028094 0.000008095 -0.000003605 5 7 0.000009635 0.000004922 -0.000022766 6 7 -0.000000611 -0.000005591 -0.000040445 7 7 -0.000008862 -0.000028229 0.000011414 8 7 -0.000042743 0.000044554 0.000023082 9 7 0.000030878 0.000015734 -0.000014044 10 6 0.000007526 0.000019209 -0.000014012 11 6 -0.000002204 -0.000014838 0.000013036 12 6 0.000006937 -0.000005327 0.000016616 13 6 0.000009219 -0.000001789 0.000054087 14 6 0.000001194 0.000011843 0.000017815 15 6 -0.000004185 0.000009352 -0.000030305 16 6 0.000007026 0.000009859 -0.000033622 17 6 -0.000012444 -0.000004524 -0.000014347 18 6 0.000021450 -0.000008152 0.000012233 19 6 -0.000005368 -0.000004603 0.000000914 20 6 0.000019737 0.000013369 -0.000009988 21 6 0.000001533 -0.000003706 -0.000005457 22 6 -0.000021945 0.000005550 -0.000010557 23 6 -0.000010065 -0.000003873 0.000021771 24 6 -0.000018964 0.000012574 -0.000003299 25 6 0.000026283 -0.000015605 0.000005072 26 6 -0.000013497 -0.000021968 0.000015005 27 6 0.000000440 -0.000009257 0.000026867 28 6 0.000043546 0.000013815 -0.000013657 29 6 -0.000004755 0.000018578 -0.000033452 30 6 -0.000001810 -0.000005200 0.000018679 31 6 -0.000038308 -0.000020239 0.000015277 32 1 -0.000003638 0.000004907 -0.000012065 33 1 -0.000005499 0.000000280 0.000001533 34 1 0.000007650 -0.000009511 0.000004640 35 1 0.000002198 0.000001342 -0.000012058 36 1 0.000002552 0.000001407 -0.000001469 37 1 0.000000338 0.000000937 -0.000001309 38 1 0.000009549 -0.000007463 0.000008932 39 1 -0.000002743 0.000004787 -0.000003515 40 1 0.000001192 0.000000094 0.000000620 41 1 0.000001480 0.000003260 0.000000168 42 1 0.000008274 -0.000016406 -0.000004898 43 1 -0.000003107 -0.000003850 -0.000000236 44 1 0.000000117 0.000000661 0.000008546 45 1 0.000001189 0.000000169 -0.000014313 46 1 -0.000001419 0.000003832 -0.000003664 47 1 -0.000006722 -0.000002220 -0.000004351 48 1 -0.000001362 -0.000001929 0.000006628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054087 RMS 0.000015030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037588 RMS 0.000008436 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= -1.44D-07 DEPred=-1.66D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 5.13D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00219 0.00348 0.00525 0.00691 0.00751 Eigenvalues --- 0.00941 0.01066 0.01255 0.01510 0.01600 Eigenvalues --- 0.01649 0.01738 0.01792 0.01829 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02177 Eigenvalues --- 0.02189 0.02194 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02253 0.02278 0.02282 Eigenvalues --- 0.02291 0.02418 0.02467 0.02501 0.02541 Eigenvalues --- 0.02698 0.03238 0.03823 0.04898 0.05055 Eigenvalues --- 0.05422 0.05613 0.05683 0.05846 0.06234 Eigenvalues --- 0.07089 0.07593 0.08053 0.09265 0.12727 Eigenvalues --- 0.14741 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16027 0.16063 0.16083 0.16222 0.17027 Eigenvalues --- 0.17544 0.19081 0.20337 0.22006 0.22326 Eigenvalues --- 0.22679 0.22954 0.23341 0.23631 0.24009 Eigenvalues --- 0.24150 0.24529 0.24895 0.24974 0.25003 Eigenvalues --- 0.25098 0.25291 0.25609 0.25866 0.26609 Eigenvalues --- 0.27503 0.28401 0.28980 0.29435 0.30359 Eigenvalues --- 0.31040 0.32179 0.33002 0.33938 0.34500 Eigenvalues --- 0.34529 0.34547 0.34637 0.34890 0.35228 Eigenvalues --- 0.35369 0.35460 0.35490 0.35520 0.35614 Eigenvalues --- 0.35667 0.35744 0.35888 0.35948 0.36044 Eigenvalues --- 0.36340 0.39461 0.40194 0.41961 0.42571 Eigenvalues --- 0.43096 0.43308 0.44955 0.45884 0.46543 Eigenvalues --- 0.46749 0.47141 0.47609 0.47688 0.47823 Eigenvalues --- 0.48175 0.48357 0.49532 0.49681 0.52477 Eigenvalues --- 0.52973 0.53840 0.54907 0.56394 0.60492 Eigenvalues --- 0.62224 0.65307 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.48482920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30314 0.03322 -0.17970 -0.12203 -0.01860 RFO-DIIS coefs: -0.01641 -0.00653 0.00545 -0.00161 0.00305 Iteration 1 RMS(Cart)= 0.00103236 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29775 0.00003 -0.00001 0.00007 0.00006 3.29781 R2 3.24215 -0.00002 0.00005 -0.00008 -0.00003 3.24212 R3 2.55555 0.00000 0.00001 -0.00001 -0.00000 2.55554 R4 2.53413 0.00000 -0.00004 0.00002 -0.00002 2.53412 R5 2.65816 -0.00001 -0.00001 -0.00001 -0.00001 2.65815 R6 1.83770 -0.00001 0.00002 -0.00002 -0.00000 1.83770 R7 2.55770 -0.00003 0.00000 -0.00006 -0.00006 2.55764 R8 2.73927 -0.00000 -0.00001 0.00001 0.00000 2.73927 R9 2.53329 0.00000 0.00001 -0.00001 0.00001 2.53330 R10 2.45157 0.00001 -0.00001 0.00003 0.00002 2.45159 R11 2.60634 0.00002 -0.00003 0.00005 0.00001 2.60635 R12 2.49804 0.00000 0.00001 0.00000 0.00001 2.49804 R13 2.50100 0.00002 -0.00003 0.00006 0.00002 2.50103 R14 2.56114 0.00002 -0.00003 0.00006 0.00002 2.56117 R15 2.19199 0.00004 -0.00001 0.00003 0.00002 2.19202 R16 2.94494 0.00000 0.00004 -0.00003 0.00001 2.94495 R17 2.92720 -0.00001 0.00002 -0.00003 -0.00002 2.92719 R18 2.90271 -0.00001 0.00004 -0.00005 -0.00001 2.90271 R19 2.89538 -0.00002 0.00003 -0.00006 -0.00003 2.89535 R20 2.84879 -0.00001 0.00001 -0.00003 -0.00002 2.84878 R21 2.06624 -0.00001 -0.00000 -0.00001 -0.00002 2.06622 R22 2.06294 -0.00001 0.00001 -0.00002 -0.00001 2.06293 R23 2.05792 0.00000 -0.00000 0.00001 0.00000 2.05792 R24 2.63410 -0.00002 0.00003 -0.00005 -0.00002 2.63408 R25 2.63580 0.00002 -0.00002 0.00004 0.00002 2.63583 R26 2.06078 0.00001 -0.00001 0.00003 0.00002 2.06079 R27 2.06466 -0.00000 -0.00000 -0.00001 -0.00001 2.06465 R28 2.06448 0.00000 -0.00001 0.00000 -0.00000 2.06448 R29 2.61508 0.00000 -0.00003 0.00002 -0.00002 2.61506 R30 2.62808 -0.00001 0.00001 -0.00002 -0.00001 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58427 -0.00000 -0.00000 -0.00000 -0.00000 2.58427 R33 2.78877 -0.00001 0.00002 -0.00004 -0.00002 2.78875 R34 2.61915 -0.00000 0.00004 -0.00002 0.00002 2.61917 R35 2.04551 -0.00000 0.00001 -0.00000 0.00000 2.04552 R36 2.61717 0.00002 -0.00001 0.00004 0.00002 2.61719 R37 2.04679 -0.00000 0.00001 -0.00000 0.00000 2.04679 R38 2.04153 -0.00000 0.00000 -0.00001 -0.00001 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R40 2.64656 0.00001 -0.00001 0.00002 0.00002 2.64658 R41 2.64612 -0.00001 0.00004 -0.00004 0.00000 2.64612 R42 2.04167 -0.00000 0.00000 -0.00001 -0.00001 2.04166 R43 2.61818 0.00003 -0.00003 0.00006 0.00003 2.61821 R44 2.04900 -0.00001 0.00001 -0.00004 -0.00002 2.04897 R45 2.61904 0.00001 -0.00002 0.00002 -0.00001 2.61903 R46 2.04743 0.00000 -0.00001 0.00001 0.00000 2.04744 R47 2.64542 -0.00001 0.00002 -0.00002 0.00000 2.64543 R48 2.04842 -0.00001 0.00001 -0.00002 -0.00001 2.04841 R49 2.64427 0.00001 0.00000 0.00003 0.00003 2.64430 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04861 R51 2.71219 -0.00001 -0.00001 -0.00002 -0.00003 2.71216 A1 1.56194 -0.00001 0.00000 -0.00003 -0.00002 1.56191 A2 1.87503 -0.00000 -0.00006 -0.00000 -0.00006 1.87497 A3 2.09751 -0.00001 0.00008 -0.00003 0.00005 2.09756 A4 1.91098 0.00000 -0.00000 -0.00001 -0.00001 1.91097 A5 2.26771 0.00000 -0.00001 0.00002 0.00002 2.26773 A6 1.95246 -0.00002 0.00002 -0.00008 -0.00006 1.95240 A7 1.79212 0.00000 0.00001 -0.00002 -0.00001 1.79212 A8 1.79127 -0.00004 0.00005 -0.00014 -0.00009 1.79118 A9 1.87546 0.00001 -0.00000 0.00007 0.00007 1.87553 A10 1.90157 0.00001 0.00000 0.00007 0.00007 1.90164 A11 1.92940 -0.00001 0.00006 -0.00008 -0.00002 1.92938 A12 1.92505 -0.00001 0.00000 -0.00007 -0.00006 1.92499 A13 1.91073 0.00000 -0.00004 -0.00002 -0.00006 1.91067 A14 1.92116 0.00000 -0.00002 0.00002 -0.00000 1.92116 A15 1.94493 0.00001 -0.00002 0.00007 0.00006 1.94499 A16 1.96062 0.00000 0.00001 0.00000 0.00001 1.96063 A17 1.85616 -0.00001 -0.00001 -0.00007 -0.00008 1.85608 A18 1.92594 -0.00001 0.00002 -0.00006 -0.00004 1.92591 A19 1.89826 -0.00000 0.00003 -0.00003 0.00000 1.89826 A20 1.87426 0.00001 -0.00003 0.00008 0.00005 1.87430 A21 1.93217 -0.00003 0.00003 -0.00009 -0.00006 1.93211 A22 1.89690 0.00000 0.00009 -0.00005 0.00003 1.89694 A23 1.87793 0.00002 -0.00009 0.00013 0.00004 1.87798 A24 1.90022 0.00001 0.00001 0.00001 0.00002 1.90024 A25 1.94863 0.00000 -0.00005 0.00003 -0.00002 1.94862 A26 1.90719 -0.00001 0.00002 -0.00003 -0.00001 1.90718 A27 2.14468 0.00002 -0.00004 0.00007 0.00003 2.14472 A28 2.10702 -0.00002 0.00003 -0.00005 -0.00001 2.10701 A29 2.03146 -0.00001 0.00001 -0.00003 -0.00002 2.03145 A30 1.92551 0.00001 -0.00005 0.00008 0.00003 1.92555 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00001 1.92860 A32 1.91855 -0.00001 0.00000 -0.00004 -0.00004 1.91851 A33 1.90026 -0.00000 0.00002 -0.00002 0.00000 1.90026 A34 1.89802 -0.00000 0.00002 -0.00001 0.00002 1.89804 A35 1.89224 0.00000 0.00001 -0.00001 -0.00000 1.89224 A36 1.98573 0.00001 -0.00001 0.00004 0.00003 1.98577 A37 2.11349 -0.00001 0.00004 -0.00008 -0.00004 2.11346 A38 2.18392 0.00001 -0.00003 0.00003 0.00000 2.18392 A39 2.08226 -0.00001 0.00001 -0.00003 -0.00002 2.08224 A40 2.04236 -0.00001 0.00001 -0.00001 -0.00000 2.04236 A41 2.15855 0.00001 -0.00002 0.00004 0.00002 2.15857 A42 2.13255 0.00000 0.00000 0.00001 0.00001 2.13256 A43 2.05998 0.00000 -0.00004 0.00004 0.00001 2.05999 A44 2.09063 -0.00001 0.00004 -0.00005 -0.00002 2.09061 A45 2.00366 0.00001 0.00001 0.00002 0.00004 2.00370 A46 2.07370 -0.00001 0.00003 -0.00003 0.00001 2.07371 A47 2.20574 -0.00000 -0.00005 0.00000 -0.00005 2.20569 A48 2.04658 -0.00000 0.00002 -0.00002 -0.00000 2.04658 A49 2.11174 0.00000 0.00002 -0.00001 0.00002 2.11175 A50 2.12487 0.00000 -0.00004 0.00003 -0.00002 2.12485 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12008 -0.00000 0.00002 -0.00002 -0.00000 2.12008 A53 2.09676 0.00000 -0.00002 0.00002 0.00001 2.09676 A54 1.92759 0.00002 -0.00002 0.00008 0.00005 1.92765 A55 2.14157 -0.00002 0.00004 -0.00013 -0.00009 2.14148 A56 2.21400 0.00001 -0.00001 0.00005 0.00004 2.21404 A57 1.92096 0.00001 -0.00003 0.00004 0.00001 1.92097 A58 2.11084 -0.00001 0.00008 -0.00007 0.00002 2.11085 A59 2.25130 -0.00000 -0.00006 0.00003 -0.00003 2.25127 A60 2.06823 0.00001 -0.00001 0.00002 0.00001 2.06824 A61 2.08407 -0.00000 0.00002 -0.00002 0.00000 2.08407 A62 2.13088 -0.00000 -0.00001 -0.00000 -0.00001 2.13087 A63 2.12105 0.00001 -0.00004 0.00004 -0.00000 2.12104 A64 2.08468 -0.00001 0.00000 -0.00003 -0.00003 2.08465 A65 2.07746 0.00000 0.00004 -0.00001 0.00003 2.07749 A66 2.00268 0.00002 -0.00003 0.00008 0.00005 2.00273 A67 2.12366 -0.00001 -0.00000 -0.00004 -0.00004 2.12362 A68 2.15684 -0.00001 0.00004 -0.00005 -0.00001 2.15682 A69 2.10729 -0.00000 -0.00002 0.00000 -0.00002 2.10727 A70 2.10182 0.00000 -0.00003 0.00001 -0.00001 2.10180 A71 2.07401 0.00000 0.00005 -0.00002 0.00003 2.07404 A72 2.10741 0.00001 -0.00004 0.00004 0.00000 2.10742 A73 2.07760 -0.00000 -0.00001 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0.00014 0.00007 0.00021 1.20131 D44 -0.90606 0.00000 0.00014 0.00008 0.00022 -0.90584 D45 -0.88763 -0.00000 0.00020 -0.00009 0.00010 -0.88752 D46 -2.97185 0.00000 0.00007 0.00002 0.00009 -2.97176 D47 1.20418 0.00000 0.00008 0.00003 0.00010 1.20428 D48 -3.07082 0.00000 0.00050 -0.00015 0.00035 -3.07047 D49 0.06430 0.00000 0.00044 0.00007 0.00051 0.06481 D50 1.14962 -0.00000 0.00049 -0.00018 0.00031 1.14992 D51 -1.99845 -0.00000 0.00043 0.00003 0.00047 -1.99798 D52 -0.96919 0.00000 0.00052 -0.00010 0.00042 -0.96877 D53 2.16592 0.00001 0.00047 0.00011 0.00059 2.16651 D54 1.11882 0.00000 0.00028 -0.00019 0.00009 1.11891 D55 -0.98347 -0.00000 0.00028 -0.00022 0.00007 -0.98341 D56 -3.07131 0.00000 0.00028 -0.00017 0.00010 -3.07121 D57 -1.07200 -0.00000 0.00027 -0.00021 0.00006 -1.07194 D58 3.10889 -0.00000 0.00027 -0.00023 0.00004 3.10893 D59 1.02105 0.00000 0.00027 -0.00019 0.00008 1.02113 D60 -3.12370 -0.00000 0.00027 -0.00025 0.00002 -3.12367 D61 1.05719 -0.00000 0.00028 -0.00027 0.00001 1.05720 D62 -1.03064 -0.00000 0.00027 -0.00023 0.00004 -1.03061 D63 1.92955 -0.00000 0.00030 0.00005 0.00035 1.92990 D64 -1.22234 -0.00000 0.00033 -0.00017 0.00016 -1.22218 D65 -2.17173 0.00001 0.00030 0.00011 0.00040 -2.17133 D66 0.95957 0.00000 0.00032 -0.00011 0.00021 0.95978 D67 -0.10529 0.00000 0.00033 0.00008 0.00041 -0.10488 D68 3.02601 -0.00000 0.00036 -0.00014 0.00022 3.02623 D69 -0.00450 0.00000 -0.00005 0.00009 0.00004 -0.00447 D70 3.13083 0.00000 -0.00005 0.00018 0.00012 3.13095 D71 -3.13988 -0.00000 -0.00000 -0.00012 -0.00012 -3.14000 D72 -0.00455 0.00000 -0.00000 -0.00003 -0.00003 -0.00458 D73 -3.13278 -0.00000 0.00003 -0.00012 -0.00009 -3.13288 D74 0.01631 -0.00000 0.00005 -0.00016 -0.00011 0.01620 D75 0.00274 0.00000 -0.00002 0.00008 0.00006 0.00280 D76 -3.13135 0.00000 -0.00000 0.00004 0.00004 -3.13131 D77 3.13837 0.00000 0.00001 0.00007 0.00008 3.13845 D78 -0.00169 0.00000 0.00000 0.00007 0.00007 -0.00162 D79 0.00290 -0.00000 0.00001 -0.00001 -0.00000 0.00290 D80 -3.13716 -0.00000 0.00000 -0.00002 -0.00001 -3.13717 D81 0.00053 -0.00000 0.00004 -0.00009 -0.00005 0.00048 D82 -3.14083 0.00000 0.00001 0.00001 0.00001 -3.14082 D83 3.13449 -0.00000 0.00002 -0.00005 -0.00003 3.13446 D84 -0.00687 0.00000 -0.00002 0.00005 0.00003 -0.00684 D85 0.00298 0.00000 -0.00002 0.00007 0.00006 0.00304 D86 -3.12368 0.00000 0.00007 0.00002 0.00009 -3.12359 D87 3.13071 0.00000 -0.00011 0.00006 -0.00006 3.13065 D88 0.00404 -0.00000 -0.00002 -0.00000 -0.00002 0.00401 D89 -2.93144 0.00001 0.00099 0.00056 0.00155 -2.92988 D90 0.21194 0.00001 0.00104 0.00037 0.00141 0.21335 D91 0.22453 0.00001 0.00108 0.00058 0.00167 0.22620 D92 -2.91529 0.00001 0.00114 0.00039 0.00153 -2.91376 D93 -3.14123 -0.00000 0.00001 -0.00005 -0.00004 -3.14127 D94 0.00071 -0.00000 0.00001 0.00001 0.00001 0.00072 D95 -0.00119 -0.00000 0.00002 -0.00005 -0.00003 -0.00122 D96 3.14075 -0.00000 0.00001 0.00001 0.00002 3.14077 D97 3.13959 0.00000 -0.00003 0.00010 0.00007 3.13966 D98 -0.00235 0.00000 -0.00003 0.00004 0.00001 -0.00233 D99 -0.00223 0.00000 -0.00000 0.00001 0.00001 -0.00222 D100 3.13902 -0.00000 0.00000 -0.00005 -0.00005 3.13897 D101 -3.13063 -0.00000 0.00011 -0.00015 -0.00003 -3.13066 D102 0.02392 -0.00000 0.00016 -0.00011 0.00004 0.02396 D103 0.00919 0.00000 0.00006 0.00005 0.00010 0.00930 D104 -3.11945 0.00000 0.00010 0.00008 0.00018 -3.11926 D105 3.13273 0.00000 -0.00011 0.00016 0.00005 3.13278 D106 -0.00636 0.00000 -0.00010 0.00015 0.00005 -0.00631 D107 -0.00713 -0.00000 -0.00005 -0.00003 -0.00008 -0.00721 D108 3.13696 -0.00000 -0.00005 -0.00004 -0.00008 3.13688 D109 -0.00507 -0.00000 -0.00002 -0.00005 -0.00007 -0.00515 D110 -3.14015 0.00000 -0.00001 0.00003 0.00002 -3.14013 D111 3.12377 -0.00000 -0.00006 -0.00009 -0.00015 3.12362 D112 -0.01131 -0.00000 -0.00005 -0.00001 -0.00005 -0.01136 D113 0.00099 0.00000 0.00000 0.00003 0.00003 0.00102 D114 -3.13856 -0.00000 0.00004 -0.00005 -0.00002 -3.13857 D115 3.14005 0.00000 0.00000 0.00003 0.00003 3.14008 D116 0.00050 -0.00000 0.00003 -0.00005 -0.00002 0.00049 D117 -0.00121 0.00000 -0.00003 0.00005 0.00002 -0.00119 D118 -3.14004 0.00000 -0.00005 0.00012 0.00007 -3.13997 D119 3.13388 -0.00000 -0.00004 -0.00004 -0.00008 3.13380 D120 -0.00495 0.00000 -0.00006 0.00003 -0.00003 -0.00498 D121 0.00324 -0.00000 0.00004 -0.00003 0.00000 0.00324 D122 -3.14112 -0.00000 0.00006 -0.00010 -0.00005 -3.14116 D123 -3.14039 0.00000 0.00001 0.00005 0.00005 -3.14034 D124 -0.00156 -0.00000 0.00002 -0.00002 0.00000 -0.00156 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006015 0.000006 NO RMS Displacement 0.001032 0.000004 NO Predicted change in Energy=-6.990907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.702841 2.595656 2 9 0 -3.549626 -0.997361 1.766938 3 9 0 -6.991938 -0.955739 -1.398411 4 8 0 -0.814697 0.236479 -1.266185 5 7 0 -2.118538 2.018755 0.701309 6 7 0 1.555609 -1.053079 0.249847 7 7 0 -1.849428 2.725650 -0.421053 8 7 0 -3.658340 3.571696 0.626021 9 7 0 8.632419 0.991301 -1.670270 10 6 0 -1.513869 -0.222406 -0.135169 11 6 0 -0.878730 -1.581232 0.287682 12 6 0 -1.366250 0.817145 1.003667 13 6 0 -2.998631 -0.432674 -0.467895 14 6 0 -0.818415 -2.561325 -0.888447 15 6 0 0.489255 -1.409164 0.897262 16 6 0 -3.942997 -0.804539 0.487527 17 6 0 -3.470769 -0.248129 -1.767337 18 6 0 2.658670 -0.984825 1.074986 19 6 0 -5.286149 -0.986537 0.208586 20 6 0 -4.810017 -0.420199 -2.100353 21 6 0 -3.202711 2.529217 1.302231 22 6 0 2.416979 -1.301516 2.383209 23 6 0 -5.695479 -0.786464 -1.100396 24 6 0 3.953719 -0.574280 0.498686 25 6 0 -2.799831 3.644439 -0.420181 26 6 0 5.151487 -0.722969 1.209087 27 6 0 3.990459 -0.020990 -0.787109 28 6 0 6.356792 -0.320063 0.657263 29 6 0 5.190436 0.383414 -1.350417 30 6 0 6.379242 0.236324 -0.627124 31 6 0 7.625362 0.653485 -1.204186 32 1 0 -1.530541 -1.998453 1.060070 33 1 0 -0.311985 1.081110 1.106418 34 1 0 -1.733636 0.428621 1.952355 35 1 0 -0.159035 -2.177734 -1.667754 36 1 0 -1.814302 -2.713369 -1.311277 37 1 0 -0.436400 -3.526948 -0.549125 38 1 0 -1.012473 1.183320 -1.366526 39 1 0 -2.757733 0.031662 -2.532939 40 1 0 -5.983195 -1.272036 0.985949 41 1 0 -5.163991 -0.274494 -3.113571 42 1 0 -3.611334 2.119836 2.214667 43 1 0 3.101751 -1.308795 3.218178 44 1 0 -2.868238 4.390636 -1.198496 45 1 0 5.151790 -1.167668 2.197968 46 1 0 3.064442 0.090008 -1.338518 47 1 0 7.279543 -0.439930 1.213284 48 1 0 5.210415 0.813477 -2.345338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447353 0.000000 3 F 8.754549 4.676610 0.000000 4 O 4.600256 4.266384 6.292628 0.000000 5 N 5.073385 3.504360 6.083294 2.957624 0.000000 6 N 2.560083 5.326170 8.705561 3.095104 4.810337 7 N 5.961062 4.640990 6.399473 2.825046 1.353446 8 N 7.158496 4.710604 5.975690 4.773931 2.188214 9 N 9.348372 12.812938 15.747552 9.485834 11.057265 10 C 3.851101 2.891862 5.669461 1.406633 2.467412 11 C 2.834641 3.108502 6.372241 2.392212 3.829898 12 C 3.662834 2.939752 6.368788 2.406992 1.449561 13 C 5.014462 2.370009 4.133516 2.419628 2.855015 14 C 3.921133 4.117835 6.399246 2.823192 5.019440 15 C 1.745123 4.151924 7.838619 3.014786 4.311567 16 C 5.233823 1.352336 3.588268 3.734365 3.368285 17 C 6.250801 3.613677 3.610463 2.746037 3.614071 18 C 2.534448 6.246750 9.962568 4.363135 5.655337 19 C 6.541973 2.333257 2.343737 4.864627 4.394123 20 C 7.399371 4.108241 2.353785 4.133962 4.587142 21 C 5.941903 3.573941 5.813486 4.189990 1.340564 22 C 1.715657 6.006053 10.146326 5.111481 5.867189 23 C 7.497074 3.587585 1.340997 4.989582 4.889776 24 C 3.981806 7.621525 11.115390 5.148776 6.605846 25 C 7.097811 5.185748 6.300185 4.033692 2.089198 26 C 4.705941 8.723293 12.422399 6.530151 7.786408 27 C 4.969045 8.020556 11.039043 4.835838 6.610279 28 C 6.079925 9.991358 13.521038 7.445781 8.792226 29 C 6.287330 9.381530 12.255850 6.007521 7.765630 30 C 6.759763 10.287658 13.446350 7.222268 8.783738 31 C 8.190840 11.680463 14.706895 8.450582 10.021898 32 H 2.775513 2.361896 6.079329 3.304364 4.075833 33 H 3.335078 3.903671 7.419211 2.568145 2.075313 34 H 3.344801 2.316381 6.387004 3.352665 2.059561 35 H 4.387645 4.968550 6.946537 2.533688 5.202176 36 H 4.788030 3.928286 5.468525 3.114940 5.151317 37 H 3.828106 4.631968 7.092777 3.849762 5.928575 38 H 5.213383 4.583788 6.350637 0.972467 2.489432 39 H 6.457791 4.491650 4.493395 2.328520 3.849347 40 H 6.948469 2.570535 2.608214 5.836189 5.083887 41 H 8.352174 5.191154 2.597548 4.752924 5.393245 42 H 5.821382 3.149792 5.825974 4.846086 2.128124 43 H 2.452524 6.814976 11.104958 6.151093 6.682712 44 H 8.044150 6.187778 6.754894 4.634504 3.130036 45 H 4.439637 8.713749 12.666845 7.040664 8.077805 46 H 4.898055 7.387294 10.110784 3.882578 5.894425 47 H 6.780684 10.857631 14.517651 8.492469 9.727856 48 H 7.108387 9.845214 12.366252 6.148127 8.027969 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.979635 2.254844 0.000000 9 N 7.612330 10.697552 12.766916 0.000000 10 C 3.203117 2.980832 4.424180 10.333285 0.000000 11 C 2.491262 4.471442 5.864586 10.045569 1.558401 12 C 3.550104 2.430161 3.603310 10.351504 1.549001 13 C 4.652007 3.361230 4.203195 11.779420 1.536046 14 C 3.034224 5.406806 6.926235 10.126730 2.553748 15 C 1.297326 4.929916 6.487301 8.869361 2.546923 16 C 5.509350 4.203663 4.387669 12.884961 2.574352 17 C 5.475533 3.644803 4.511586 12.166872 2.548351 18 C 1.379222 6.027329 7.801798 6.864924 4.410878 19 C 6.842206 5.097825 4.858137 14.183387 3.864215 20 C 6.815070 4.634813 4.969376 13.523179 3.842611 21 C 6.048303 2.199925 1.323487 12.299238 3.534082 22 C 2.314068 6.502629 7.984072 7.766556 4.791480 23 C 7.380550 5.252481 5.111165 14.449009 4.328474 24 C 2.458068 6.738841 8.668839 5.389401 5.515443 25 C 6.440922 1.321908 1.355311 11.802466 4.085023 26 C 3.736235 7.972650 9.818205 4.831801 6.817959 27 C 2.840595 6.463923 8.567873 4.832442 5.546460 28 C 4.873875 8.819364 10.744749 3.509353 7.911056 29 C 4.223307 7.477263 9.611050 3.509855 6.840435 30 C 5.069425 8.599431 10.651203 2.595179 7.921721 31 C 6.470585 9.730303 11.797777 1.159965 9.243134 32 H 3.327840 4.961105 5.978502 10.939796 2.140846 33 H 2.962496 2.720554 4.199034 9.365918 2.164537 34 H 3.989123 3.304968 3.916958 10.995231 2.197701 35 H 2.807498 5.334310 7.110730 9.345183 2.829788 36 H 4.068167 5.511502 6.830493 11.089970 2.770991 37 H 3.275132 6.411554 7.883693 10.193871 3.500329 38 H 3.769508 1.993287 4.083527 9.651583 1.934866 39 H 5.246474 3.541560 4.829282 11.463013 2.713125 40 H 7.577820 5.920235 5.384816 15.026456 4.725833 41 H 7.554589 5.218893 5.571778 13.929332 4.711367 42 H 6.373791 3.227746 2.152649 12.894798 3.925199 43 H 3.356625 7.350845 8.731397 7.731471 5.807678 44 H 7.162552 2.101088 2.150299 12.001798 4.923935 45 H 4.091554 8.428181 10.126745 5.633755 7.125171 46 H 2.471058 5.651059 7.821596 5.650199 4.744111 47 H 5.836744 9.799494 11.665132 3.491931 8.898862 48 H 4.855576 7.563111 9.751490 3.492485 7.153593 11 12 13 14 15 11 C 0.000000 12 C 2.550004 0.000000 13 C 2.526671 2.528283 0.000000 14 C 1.532155 3.910790 3.075933 0.000000 15 C 1.507507 2.900115 3.870728 2.495242 0.000000 16 C 3.167479 3.088023 1.393895 3.839611 4.492027 17 C 3.566362 3.638994 1.394819 3.627438 4.912218 18 C 3.672703 4.410460 5.889857 4.293081 2.217659 19 C 4.448062 4.387600 2.448903 4.862518 5.831653 20 C 4.744020 4.798489 2.438482 4.688926 6.168147 21 C 4.829699 2.528423 3.456558 6.033039 5.413451 22 C 3.915505 4.550239 6.181628 4.770601 2.436339 23 C 5.075380 5.073546 2.792528 5.194305 6.529114 24 C 4.940753 5.522060 7.020649 5.352173 3.585862 25 C 5.612427 3.475067 4.082236 6.531217 6.171924 26 C 6.160286 6.700376 8.325922 6.589305 4.722765 27 C 5.224800 5.709963 7.008478 5.439562 4.125841 28 C 7.353905 7.814001 9.423514 7.674378 5.972582 29 C 6.586196 6.979968 8.276815 6.707547 5.510581 30 C 7.537807 7.936590 9.403053 7.726668 6.302644 31 C 8.918476 9.260155 10.704723 9.040579 7.719756 32 H 1.093395 2.820951 2.634698 2.149574 2.110295 33 H 2.842463 1.091655 3.462380 4.183694 2.624347 34 H 2.746181 1.089004 2.863503 4.224638 3.071143 35 H 2.167373 4.190842 3.542344 1.090524 2.755047 36 H 2.171106 4.245497 2.704718 1.092563 3.447459 37 H 2.163727 4.706052 4.018229 1.092476 2.726515 38 H 3.224445 2.424265 2.713632 3.780025 3.755116 39 H 3.753396 3.880824 2.130269 3.631651 4.938136 40 H 5.161273 5.067660 3.424297 5.643632 6.474510 41 H 5.624905 5.706677 3.422485 5.391179 7.023777 42 H 4.987816 2.864251 3.753246 6.272399 5.568144 43 H 4.950379 5.420951 7.181183 5.813854 3.495977 44 H 6.467618 4.458176 4.880071 7.254493 7.021583 45 H 6.339353 6.917418 8.606765 6.863788 4.846585 46 H 4.581068 5.064148 6.147523 4.723210 3.725294 47 H 8.289556 8.739217 10.414763 8.631021 6.866389 48 H 7.053021 7.380268 8.512703 7.061063 6.143609 16 17 18 19 20 16 C 0.000000 17 C 2.370022 0.000000 18 C 6.630205 6.796436 0.000000 19 C 1.383831 2.783005 7.991921 0.000000 20 C 2.756187 1.390716 8.135285 2.424591 0.000000 21 C 3.510797 4.148223 6.837830 4.230519 4.781220 22 C 6.655065 7.280264 1.367536 8.010392 8.550352 23 C 2.364957 2.384103 8.635012 1.386006 1.384958 24 C 7.900080 7.769445 1.475744 9.253609 9.142309 25 C 4.682325 4.173377 7.311692 5.293681 4.835815 26 C 9.123428 9.133886 2.510117 10.488790 10.501220 27 C 8.073312 7.528769 2.483956 9.379719 8.906871 28 C 10.312574 10.122491 3.780544 11.670629 11.502700 29 C 9.391957 8.694202 3.763575 10.680172 10.060678 30 C 10.434292 9.927613 4.269781 11.759045 11.304907 31 C 11.781963 11.146936 5.704972 13.091704 12.513775 32 H 2.751941 3.849981 4.310122 3.981657 4.820179 33 H 4.137988 4.472501 3.618545 5.461096 5.724474 34 H 2.923641 4.160736 4.696803 4.202826 5.158397 35 H 4.566100 3.834172 4.109150 5.588103 4.990762 36 H 3.377968 3.004876 5.356267 4.164811 3.854294 37 H 4.558770 4.630561 4.321988 5.527014 5.584508 38 H 3.997133 2.872790 4.913158 5.045153 4.187018 39 H 3.350716 1.082982 6.586941 3.865950 2.145501 40 H 2.151601 3.865392 8.647095 1.082440 3.409874 41 H 3.839230 2.163340 8.901832 3.399802 1.083115 42 H 3.412474 4.635016 7.088776 4.059423 5.148594 43 H 7.572265 8.317355 2.212363 8.917307 9.574573 44 H 5.566653 4.712193 8.038097 6.061366 5.265736 45 H 9.261350 9.535078 2.740468 10.627371 10.875287 46 H 7.296496 6.557989 2.672998 8.560657 7.927661 47 H 11.251892 11.157514 4.654944 12.617639 12.535472 48 H 9.717409 8.764933 4.630756 10.951731 10.099060 21 22 23 24 25 21 C 0.000000 22 C 6.886505 0.000000 23 C 4.793772 8.843798 0.000000 24 C 7.841676 2.538084 9.783104 0.000000 25 C 2.091109 7.715995 5.336701 8.015756 0.000000 26 C 8.965379 3.031635 11.090285 1.400509 9.216953 27 C 7.912686 3.763841 9.721188 1.400268 7.725156 28 C 9.995924 4.411832 12.188689 2.421680 10.036031 29 C 9.060129 4.946819 10.951450 2.421947 8.680091 30 C 10.039601 5.208318 12.127199 2.794223 9.793541 31 C 11.271542 6.619568 13.398844 4.229437 10.874057 32 H 4.832659 4.221295 4.845951 5.693903 5.970299 33 H 3.239083 3.841139 6.110636 4.615830 3.884654 34 H 2.644493 4.517369 5.147030 5.955248 4.136082 35 H 6.343514 4.879949 5.736701 4.917242 6.513673 36 H 6.020200 5.791917 4.338314 6.412624 6.495155 37 H 6.910654 4.657564 5.955843 5.393450 7.551902 38 H 3.705516 5.656506 5.087379 5.588492 3.185487 39 H 4.598295 7.261097 3.369252 7.389284 4.185413 40 H 4.720238 8.515641 2.161341 9.973292 6.023515 41 H 5.586298 9.420217 2.144170 9.811775 5.310522 42 H 1.080326 6.933587 4.876462 8.211754 3.150456 43 H 7.625446 1.079879 9.813978 2.942957 8.520613 44 H 3.135345 8.553521 5.899600 8.606389 1.080400 45 H 9.179705 2.744342 11.344063 2.162184 9.656052 46 H 7.224992 4.025767 8.806880 2.146488 6.918600 47 H 10.895018 5.074996 13.184249 3.404380 10.997457 48 H 9.328945 5.885204 11.092710 3.404941 8.711177 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385498 2.788403 0.000000 29 C 2.788667 1.385930 2.426118 0.000000 30 C 2.408172 2.407922 1.399899 1.399303 0.000000 31 C 3.720023 3.720402 2.453987 2.454218 1.435214 32 H 6.804305 6.148485 8.073987 7.526969 8.390799 33 H 5.754543 4.828156 6.829174 6.066255 6.963573 34 H 7.020223 6.361767 8.227565 7.671579 8.515250 35 H 6.212423 4.758716 7.163285 5.939446 7.046960 36 H 7.670473 6.420195 8.738985 7.658848 8.735154 37 H 6.494466 5.652031 7.608347 6.898861 7.785966 38 H 6.947094 5.178359 7.788578 6.254293 7.488722 39 H 8.782254 6.970566 9.663109 8.043350 9.335862 40 H 11.150444 10.206989 12.381017 11.534693 12.558145 41 H 11.193552 9.448843 12.122282 10.524054 11.819035 42 H 9.267134 8.448731 10.379893 9.653815 10.556278 43 H 2.929344 4.300066 4.258071 5.300777 5.283529 44 H 9.811289 8.165378 10.523104 9.001285 10.153849 45 H 1.084271 3.402095 2.131722 3.872775 3.385111 46 H 3.392194 1.083456 3.871804 2.146177 3.393433 47 H 2.146800 3.872359 1.083973 3.408054 2.157537 48 H 3.872735 2.147720 3.408035 1.084075 2.156739 31 32 33 34 35 31 C 0.000000 32 H 9.797458 0.000000 33 H 8.277876 3.312211 0.000000 34 H 9.879532 2.593860 1.778326 0.000000 35 H 8.296236 3.058462 4.282463 4.730501 0.000000 36 H 10.022696 2.492972 4.743446 4.530993 1.775920 37 H 9.104786 2.474459 4.898010 4.856619 1.774441 38 H 8.655592 4.034904 2.572272 3.479169 3.480773 39 H 10.486225 4.305471 4.508653 4.617814 3.518978 40 H 13.917512 4.512129 6.141208 4.678133 6.463998 41 H 12.964353 5.795971 6.571753 6.158353 5.546377 42 H 11.836472 4.756375 3.632200 2.540623 6.742453 43 H 6.623511 5.156664 4.671699 5.291682 5.938022 44 H 11.139209 6.907316 4.774937 5.187749 7.120637 45 H 4.583646 6.829243 6.008437 7.072309 6.645968 46 H 4.597558 5.588270 4.284887 5.828041 3.954978 47 H 2.675688 8.948187 7.743144 9.085043 8.164116 48 H 2.675780 8.058798 6.517909 8.175458 6.183643 36 37 38 39 40 36 H 0.000000 37 H 1.772400 0.000000 38 H 3.978715 4.815250 0.000000 39 H 3.149241 4.689116 2.394320 0.000000 40 H 4.973364 6.181263 6.022541 4.948314 0.000000 41 H 4.518494 6.285297 4.734184 2.494182 4.297936 42 H 6.246718 7.043077 4.522841 5.256317 4.317438 43 H 6.830547 5.624169 6.645072 8.318998 9.355236 44 H 7.182645 8.308048 3.709309 4.560000 6.822068 45 H 7.951757 6.658873 7.498726 9.294107 11.201239 46 H 5.626883 5.095234 4.221060 5.943717 9.440236 47 H 9.707727 8.495384 8.834472 10.723969 13.290760 48 H 7.928087 7.345215 6.310244 8.008608 11.863546 41 42 43 44 45 41 H 0.000000 42 H 6.044310 0.000000 43 H 10.463427 7.604477 0.000000 44 H 5.540888 4.166342 9.361158 0.000000 45 H 11.637248 9.359503 2.294210 10.332064 0.000000 46 H 8.425604 7.830155 4.766709 7.328827 4.294823 47 H 13.175379 11.232381 4.714708 11.494717 2.454901 48 H 10.459549 10.016160 6.316898 8.909318 4.956813 46 47 48 46 H 0.000000 47 H 4.955765 0.000000 48 H 2.478364 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833807 0.0627216 0.0596719 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0104396560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9683203148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000011 0.000079 -0.000011 Rot= 1.000000 0.000015 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1628 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2609 2155. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558395 A.U. after 7 cycles NFock= 7 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 0.000009297 0.000000044 0.000010994 2 9 -0.000002850 -0.000003226 0.000007108 3 9 -0.000007628 0.000002028 -0.000003893 4 8 -0.000021933 0.000005401 0.000002404 5 7 -0.000012477 0.000010894 -0.000001383 6 7 -0.000010495 0.000001920 -0.000013374 7 7 0.000002765 0.000003041 0.000016326 8 7 -0.000013632 0.000010495 0.000009327 9 7 0.000010432 -0.000002441 -0.000003756 10 6 0.000000693 0.000002483 -0.000003780 11 6 0.000001363 -0.000001112 0.000000985 12 6 0.000000121 -0.000010048 -0.000002898 13 6 0.000003736 -0.000004926 0.000033499 14 6 0.000000466 0.000010022 0.000011480 15 6 -0.000000952 -0.000006440 -0.000024505 16 6 0.000013385 0.000004621 -0.000029687 17 6 -0.000007737 0.000001384 -0.000009588 18 6 0.000023661 -0.000003171 0.000013344 19 6 -0.000019549 -0.000001675 -0.000011027 20 6 0.000010973 0.000007089 -0.000005537 21 6 0.000007588 -0.000007856 0.000014541 22 6 -0.000010696 -0.000001502 -0.000011753 23 6 0.000005828 -0.000005027 0.000024888 24 6 -0.000008245 0.000000382 -0.000005848 25 6 0.000016838 -0.000009134 -0.000015680 26 6 -0.000013563 -0.000008940 -0.000000045 27 6 0.000000266 -0.000004929 0.000026175 28 6 0.000018337 0.000009019 -0.000019160 29 6 0.000002593 0.000009357 -0.000017469 30 6 -0.000001857 -0.000013524 0.000017329 31 6 -0.000009949 0.000012730 -0.000001044 32 1 -0.000002972 -0.000001569 -0.000004223 33 1 -0.000000922 0.000002827 -0.000000999 34 1 0.000007145 -0.000002239 0.000001244 35 1 -0.000000240 0.000001032 -0.000007056 36 1 -0.000000744 -0.000000521 -0.000004639 37 1 0.000002177 -0.000000771 -0.000004682 38 1 0.000009909 -0.000004179 0.000007269 39 1 -0.000001506 0.000005377 -0.000000280 40 1 0.000003297 0.000000059 0.000000575 41 1 0.000001258 0.000003574 0.000002177 42 1 0.000004237 -0.000010009 0.000003220 43 1 -0.000000416 -0.000003020 -0.000001805 44 1 -0.000001466 0.000002911 0.000006895 45 1 -0.000000314 -0.000002779 -0.000003446 46 1 -0.000003166 0.000003661 -0.000003616 47 1 -0.000003388 -0.000001636 -0.000003201 48 1 0.000000330 0.000000324 0.000004592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033499 RMS 0.000009395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027916 RMS 0.000005162 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= -6.81D-08 DEPred=-6.99D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.12D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00342 0.00530 0.00691 0.00751 Eigenvalues --- 0.00932 0.01011 0.01268 0.01509 0.01640 Eigenvalues --- 0.01703 0.01759 0.01787 0.01852 0.02021 Eigenvalues --- 0.02093 0.02106 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02286 Eigenvalues --- 0.02296 0.02422 0.02501 0.02506 0.02541 Eigenvalues --- 0.02710 0.03755 0.03834 0.04894 0.05067 Eigenvalues --- 0.05441 0.05613 0.05684 0.05866 0.06456 Eigenvalues --- 0.07169 0.07618 0.08319 0.09286 0.12693 Eigenvalues --- 0.14748 0.15843 0.15933 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16027 0.16055 0.16076 0.16214 0.16953 Eigenvalues --- 0.17574 0.18956 0.20301 0.21976 0.22345 Eigenvalues --- 0.22740 0.23124 0.23556 0.23677 0.23973 Eigenvalues --- 0.24189 0.24518 0.24882 0.24931 0.24984 Eigenvalues --- 0.25015 0.25223 0.25644 0.25900 0.26968 Eigenvalues --- 0.27567 0.28511 0.28968 0.29447 0.30247 Eigenvalues --- 0.31364 0.32705 0.32802 0.33484 0.34490 Eigenvalues --- 0.34532 0.34584 0.34649 0.34849 0.35196 Eigenvalues --- 0.35363 0.35490 0.35494 0.35546 0.35600 Eigenvalues --- 0.35667 0.35757 0.35870 0.36013 0.36050 Eigenvalues --- 0.36322 0.39355 0.40356 0.41967 0.42557 Eigenvalues --- 0.43073 0.43419 0.44960 0.45765 0.46608 Eigenvalues --- 0.46746 0.47043 0.47619 0.47628 0.47777 Eigenvalues --- 0.48190 0.48373 0.49545 0.50279 0.52118 Eigenvalues --- 0.52839 0.53400 0.54910 0.56720 0.61198 Eigenvalues --- 0.62742 0.65638 1.28259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.25702626D-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: 1.42156 -0.16733 -0.20253 -0.11256 0.06086 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086204 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29781 0.00001 0.00002 0.00004 0.00006 3.29787 R2 3.24212 -0.00001 -0.00002 -0.00001 -0.00003 3.24209 R3 2.55554 0.00001 -0.00001 0.00002 0.00001 2.55556 R4 2.53412 0.00001 -0.00001 -0.00000 -0.00001 2.53411 R5 2.65815 -0.00001 0.00000 -0.00003 -0.00003 2.65812 R6 1.83770 -0.00001 0.00000 -0.00002 -0.00001 1.83768 R7 2.55764 -0.00001 -0.00004 0.00001 -0.00004 2.55761 R8 2.73927 0.00000 0.00002 -0.00002 -0.00000 2.73927 R9 2.53330 -0.00001 0.00001 -0.00001 -0.00000 2.53329 R10 2.45159 0.00000 0.00002 -0.00001 0.00001 2.45160 R11 2.60635 0.00002 -0.00000 0.00004 0.00004 2.60639 R12 2.49804 -0.00001 0.00001 -0.00002 -0.00001 2.49804 R13 2.50103 0.00001 0.00001 0.00001 0.00003 2.50105 R14 2.56117 0.00002 0.00000 0.00003 0.00004 2.56121 R15 2.19202 0.00001 0.00001 0.00000 0.00002 2.19203 R16 2.94495 -0.00000 -0.00002 0.00003 0.00001 2.94497 R17 2.92719 -0.00000 0.00000 -0.00002 -0.00001 2.92718 R18 2.90271 -0.00000 -0.00001 0.00001 0.00001 2.90271 R19 2.89535 -0.00001 -0.00002 -0.00001 -0.00003 2.89533 R20 2.84878 -0.00000 -0.00001 -0.00000 -0.00002 2.84876 R21 2.06622 0.00000 -0.00001 -0.00000 -0.00001 2.06621 R22 2.06293 -0.00000 -0.00001 0.00000 -0.00000 2.06292 R23 2.05792 -0.00000 0.00001 -0.00001 -0.00001 2.05792 R24 2.63408 -0.00001 -0.00001 -0.00001 -0.00003 2.63405 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06079 0.00000 0.00001 0.00000 0.00001 2.06081 R27 2.06465 0.00000 -0.00001 0.00000 -0.00000 2.06464 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61506 0.00001 -0.00001 0.00002 0.00001 2.61507 R30 2.62807 -0.00001 -0.00000 -0.00002 -0.00002 2.62805 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58427 -0.00001 0.00000 -0.00002 -0.00002 2.58425 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00002 2.78873 R34 2.61917 -0.00001 0.00001 -0.00002 -0.00001 2.61916 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61719 0.00001 0.00001 0.00002 0.00002 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00001 0.00001 -0.00000 2.04152 R39 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64658 -0.00000 0.00001 -0.00001 0.00000 2.64658 R41 2.64612 -0.00001 -0.00000 -0.00001 -0.00001 2.64611 R42 2.04166 0.00000 -0.00001 0.00001 -0.00000 2.04166 R43 2.61821 0.00002 0.00002 0.00002 0.00004 2.61825 R44 2.04897 -0.00000 -0.00001 0.00000 -0.00001 2.04896 R45 2.61903 0.00001 -0.00000 0.00001 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00001 0.00001 2.04744 R47 2.64543 -0.00001 0.00000 -0.00002 -0.00001 2.64541 R48 2.04841 -0.00000 -0.00001 -0.00001 -0.00001 2.04840 R49 2.64430 0.00000 0.00002 0.00000 0.00002 2.64432 R50 2.04861 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71216 0.00000 -0.00002 0.00001 -0.00001 2.71215 A1 1.56191 0.00000 -0.00002 0.00000 -0.00001 1.56190 A2 1.87497 0.00000 -0.00005 0.00004 -0.00001 1.87496 A3 2.09756 -0.00001 0.00006 -0.00005 0.00000 2.09756 A4 1.91097 0.00001 -0.00002 0.00003 0.00002 1.91099 A5 2.26773 0.00000 0.00001 0.00001 0.00002 2.26775 A6 1.95240 -0.00001 -0.00005 0.00001 -0.00003 1.95236 A7 1.79212 0.00000 -0.00002 0.00002 0.00000 1.79212 A8 1.79118 -0.00000 -0.00008 0.00005 -0.00002 1.79116 A9 1.87553 0.00000 0.00003 -0.00001 0.00002 1.87555 A10 1.90164 -0.00000 0.00008 -0.00007 0.00001 1.90165 A11 1.92938 -0.00001 0.00004 -0.00008 -0.00005 1.92933 A12 1.92499 -0.00000 -0.00006 0.00002 -0.00004 1.92495 A13 1.91067 0.00000 -0.00007 0.00006 -0.00001 1.91066 A14 1.92116 0.00001 -0.00002 0.00008 0.00007 1.92123 A15 1.94499 0.00001 0.00003 0.00002 0.00005 1.94504 A16 1.96063 -0.00000 -0.00000 -0.00001 -0.00002 1.96061 A17 1.85608 -0.00000 -0.00005 0.00001 -0.00004 1.85604 A18 1.92591 -0.00000 -0.00001 -0.00003 -0.00004 1.92587 A19 1.89826 -0.00000 0.00001 -0.00000 0.00000 1.89826 A20 1.87430 0.00000 0.00003 0.00002 0.00004 1.87435 A21 1.93211 -0.00000 0.00001 -0.00003 -0.00002 1.93209 A22 1.89694 -0.00000 0.00003 -0.00007 -0.00003 1.89691 A23 1.87798 0.00000 -0.00001 0.00006 0.00006 1.87803 A24 1.90024 0.00000 0.00001 -0.00001 0.00001 1.90024 A25 1.94862 0.00000 -0.00003 0.00003 0.00000 1.94862 A26 1.90718 -0.00000 -0.00002 0.00000 -0.00002 1.90717 A27 2.14472 0.00003 -0.00002 0.00012 0.00010 2.14481 A28 2.10701 -0.00002 0.00003 -0.00009 -0.00006 2.10694 A29 2.03145 -0.00001 -0.00000 -0.00003 -0.00004 2.03141 A30 1.92555 0.00000 0.00002 0.00001 0.00003 1.92557 A31 1.92860 0.00000 -0.00001 0.00002 0.00001 1.92861 A32 1.91851 -0.00000 -0.00002 0.00000 -0.00002 1.91849 A33 1.90026 -0.00000 0.00000 -0.00001 -0.00001 1.90025 A34 1.89804 -0.00000 0.00001 -0.00001 -0.00000 1.89804 A35 1.89224 -0.00000 0.00000 -0.00001 -0.00001 1.89223 A36 1.98577 -0.00000 0.00003 -0.00002 0.00001 1.98578 A37 2.11346 -0.00001 -0.00003 -0.00001 -0.00003 2.11342 A38 2.18392 0.00001 -0.00000 0.00003 0.00002 2.18394 A39 2.08224 0.00000 -0.00002 0.00003 0.00000 2.08224 A40 2.04236 -0.00001 0.00001 -0.00005 -0.00003 2.04233 A41 2.15857 0.00001 0.00001 0.00002 0.00003 2.15860 A42 2.13256 0.00000 0.00000 0.00001 0.00002 2.13258 A43 2.05999 0.00000 0.00001 -0.00002 -0.00000 2.05999 A44 2.09061 -0.00000 -0.00002 0.00000 -0.00001 2.09060 A45 2.00370 -0.00000 0.00003 -0.00001 0.00002 2.00372 A46 2.07371 -0.00000 0.00000 0.00001 0.00001 2.07372 A47 2.20569 0.00000 -0.00003 0.00000 -0.00003 2.20567 A48 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 A49 2.11175 -0.00000 0.00001 -0.00001 0.00000 2.11175 A50 2.12485 0.00000 -0.00001 0.00001 0.00000 2.12485 A51 2.06634 0.00000 -0.00000 0.00001 0.00001 2.06635 A52 2.12008 -0.00000 -0.00000 -0.00000 -0.00001 2.12007 A53 2.09676 0.00000 0.00001 -0.00000 0.00000 2.09677 A54 1.92765 -0.00000 0.00006 -0.00006 -0.00000 1.92764 A55 2.14148 -0.00001 -0.00006 -0.00002 -0.00007 2.14140 A56 2.21404 0.00001 0.00000 0.00007 0.00007 2.21412 A57 1.92097 0.00001 0.00001 0.00001 0.00002 1.92099 A58 2.11085 -0.00000 0.00001 0.00000 0.00001 2.11086 A59 2.25127 -0.00000 -0.00002 -0.00002 -0.00003 2.25124 A60 2.06824 0.00000 0.00000 0.00002 0.00002 2.06827 A61 2.08407 -0.00000 0.00000 -0.00001 -0.00000 2.08407 A62 2.13087 -0.00000 -0.00001 -0.00001 -0.00002 2.13085 A63 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A64 2.08465 -0.00000 -0.00002 0.00001 -0.00001 2.08464 A65 2.07749 -0.00000 0.00002 -0.00001 0.00001 2.07750 A66 2.00273 -0.00000 0.00006 -0.00005 0.00000 2.00273 A67 2.12362 0.00000 -0.00004 0.00003 -0.00000 2.12362 A68 2.15682 -0.00000 -0.00002 0.00002 -0.00000 2.15682 A69 2.10727 0.00000 -0.00001 -0.00000 -0.00001 2.10726 A70 2.10180 -0.00000 -0.00001 -0.00001 -0.00002 2.10179 A71 2.07404 0.00000 0.00002 0.00001 0.00003 2.07407 A72 2.10742 0.00001 0.00000 0.00001 0.00001 2.10743 A73 2.07760 -0.00000 -0.00000 -0.00000 -0.00000 2.07760 A74 2.09817 -0.00000 0.00000 -0.00001 -0.00001 2.09816 A75 2.08857 -0.00000 -0.00002 0.00000 -0.00002 2.08856 A76 2.09913 -0.00000 0.00001 -0.00001 0.00000 2.09914 A77 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A78 2.08842 -0.00000 -0.00002 -0.00001 -0.00003 2.08839 A79 2.09987 0.00000 0.00001 0.00001 0.00002 2.09989 A80 2.09489 0.00000 0.00001 -0.00000 0.00001 2.09491 A81 2.09717 0.00000 0.00003 0.00000 0.00004 2.09720 A82 2.09248 0.00000 -0.00003 0.00000 -0.00003 2.09245 A83 2.09353 -0.00000 -0.00000 -0.00000 -0.00001 2.09352 A84 3.14157 -0.00001 0.00027 -0.00030 -0.00003 3.14154 A85 3.14081 0.00001 -0.00005 0.00059 0.00054 3.14135 D1 0.00693 -0.00000 0.00000 -0.00010 -0.00010 0.00683 D2 3.13915 -0.00000 -0.00005 0.00002 -0.00003 3.13912 D3 -0.00533 0.00000 0.00001 0.00005 0.00007 -0.00526 D4 3.12271 -0.00000 -0.00006 0.00002 -0.00004 3.12267 D5 -2.84343 0.00001 -0.00030 0.00039 0.00008 -2.84335 D6 -0.75771 0.00000 -0.00032 0.00037 0.00005 -0.75766 D7 1.35561 0.00001 -0.00026 0.00037 0.00011 1.35572 D8 3.03746 -0.00000 0.00032 -0.00007 0.00024 3.03771 D9 0.00997 -0.00000 -0.00011 -0.00004 -0.00015 0.00983 D10 -1.02764 -0.00000 0.00016 -0.00015 0.00001 -1.02763 D11 1.05859 -0.00000 0.00020 -0.00021 -0.00001 1.05857 D12 3.12190 -0.00000 0.00019 -0.00021 -0.00002 3.12188 D13 1.97353 0.00000 0.00068 -0.00019 0.00049 1.97402 D14 -2.22344 -0.00000 0.00072 -0.00025 0.00047 -2.22297 D15 -0.16012 -0.00000 0.00072 -0.00025 0.00046 -0.15966 D16 -0.01613 0.00000 0.00014 -0.00001 0.00013 -0.01600 D17 3.13194 -0.00000 -0.00004 -0.00002 -0.00006 3.13188 D18 -3.02902 0.00000 -0.00034 0.00003 -0.00031 -3.02933 D19 0.11905 -0.00000 -0.00052 0.00002 -0.00050 0.11855 D20 -0.00641 0.00000 -0.00002 0.00012 0.00010 -0.00632 D21 -3.13819 0.00000 0.00004 -0.00000 0.00003 -3.13816 D22 0.00218 -0.00000 0.00003 -0.00008 -0.00004 0.00213 D23 -3.12657 -0.00000 0.00008 -0.00006 0.00003 -3.12654 D24 -0.00087 0.00000 0.00004 0.00008 0.00012 -0.00075 D25 3.13545 0.00000 0.00005 -0.00001 0.00004 3.13549 D26 0.01443 -0.00000 -0.00011 0.00005 -0.00006 0.01437 D27 -3.13398 0.00000 0.00008 0.00006 0.00015 -3.13384 D28 -0.00839 -0.00000 0.00004 -0.00008 -0.00004 -0.00844 D29 3.13859 0.00000 0.00003 0.00001 0.00003 3.13863 D30 -0.92020 0.00000 0.00015 -0.00011 0.00004 -0.92016 D31 1.25125 -0.00000 0.00016 -0.00015 0.00001 1.25126 D32 -2.98628 0.00000 0.00016 -0.00013 0.00003 -2.98624 D33 -2.99095 0.00001 0.00007 -0.00003 0.00004 -2.99091 D34 -0.81950 0.00000 0.00008 -0.00007 0.00001 -0.81949 D35 1.22616 0.00000 0.00008 -0.00004 0.00003 1.22619 D36 1.17585 -0.00000 0.00017 -0.00018 -0.00001 1.17585 D37 -2.93588 -0.00001 0.00018 -0.00022 -0.00004 -2.93592 D38 -0.89022 -0.00000 0.00018 -0.00020 -0.00002 -0.89024 D39 1.23082 -0.00000 0.00012 -0.00012 0.00000 1.23082 D40 -0.85342 0.00000 0.00006 -0.00001 0.00005 -0.85337 D41 -2.96056 0.00000 0.00009 -0.00003 0.00006 -2.96050 D42 -2.99764 -0.00001 0.00016 -0.00016 0.00001 -2.99764 D43 1.20131 -0.00000 0.00011 -0.00006 0.00005 1.20136 D44 -0.90584 -0.00000 0.00014 -0.00007 0.00007 -0.90577 D45 -0.88752 -0.00000 0.00003 -0.00002 0.00001 -0.88751 D46 -2.97176 0.00000 -0.00003 0.00008 0.00005 -2.97170 D47 1.20428 0.00000 0.00001 0.00006 0.00007 1.20435 D48 -3.07047 -0.00000 0.00026 -0.00011 0.00016 -3.07031 D49 0.06481 0.00000 0.00037 -0.00009 0.00028 0.06509 D50 1.14992 -0.00000 0.00025 -0.00008 0.00017 1.15009 D51 -1.99798 0.00000 0.00036 -0.00007 0.00029 -1.99769 D52 -0.96877 -0.00000 0.00038 -0.00019 0.00019 -0.96859 D53 2.16651 -0.00000 0.00049 -0.00018 0.00031 2.16682 D54 1.11891 -0.00000 0.00006 -0.00018 -0.00012 1.11879 D55 -0.98341 -0.00000 0.00005 -0.00019 -0.00013 -0.98354 D56 -3.07121 -0.00000 0.00007 -0.00019 -0.00012 -3.07133 D57 -1.07194 0.00000 0.00005 -0.00016 -0.00010 -1.07204 D58 3.10893 -0.00000 0.00004 -0.00016 -0.00012 3.10882 D59 1.02113 -0.00000 0.00006 -0.00017 -0.00010 1.02103 D60 -3.12367 -0.00000 0.00002 -0.00016 -0.00014 -3.12381 D61 1.05720 -0.00000 0.00001 -0.00016 -0.00015 1.05705 D62 -1.03061 -0.00000 0.00003 -0.00017 -0.00014 -1.03074 D63 1.92990 -0.00000 0.00017 -0.00002 0.00016 1.93005 D64 -1.22218 -0.00000 0.00011 0.00011 0.00022 -1.22196 D65 -2.17133 0.00000 0.00020 -0.00003 0.00018 -2.17115 D66 0.95978 0.00000 0.00014 0.00010 0.00025 0.96003 D67 -0.10488 -0.00000 0.00022 -0.00004 0.00019 -0.10469 D68 3.02623 0.00000 0.00016 0.00009 0.00025 3.02649 D69 -0.00447 0.00000 0.00002 0.00010 0.00011 -0.00435 D70 3.13095 0.00000 0.00007 0.00005 0.00011 3.13107 D71 -3.14000 0.00000 -0.00009 0.00008 -0.00001 -3.14001 D72 -0.00458 0.00000 -0.00004 0.00003 -0.00001 -0.00459 D73 -3.13288 -0.00000 -0.00005 -0.00007 -0.00011 -3.13299 D74 0.01620 -0.00000 -0.00005 -0.00008 -0.00013 0.01607 D75 0.00280 -0.00000 0.00006 -0.00005 0.00000 0.00280 D76 -3.13131 -0.00000 0.00005 -0.00006 -0.00001 -3.13132 D77 3.13845 -0.00000 0.00005 -0.00003 0.00002 3.13846 D78 -0.00162 0.00000 0.00004 -0.00002 0.00002 -0.00160 D79 0.00290 0.00000 -0.00000 0.00002 0.00001 0.00291 D80 -3.13717 0.00000 -0.00001 0.00003 0.00002 -3.13715 D81 0.00048 -0.00000 -0.00004 0.00003 -0.00001 0.00047 D82 -3.14082 0.00000 0.00000 0.00001 0.00002 -3.14080 D83 3.13446 0.00000 -0.00003 0.00004 0.00000 3.13447 D84 -0.00684 0.00000 0.00001 0.00002 0.00003 -0.00680 D85 0.00304 -0.00000 -0.00003 0.00000 -0.00003 0.00301 D86 -3.12359 0.00000 0.00005 0.00004 0.00009 -3.12350 D87 3.13065 -0.00000 -0.00009 -0.00002 -0.00010 3.13055 D88 0.00401 0.00000 -0.00000 0.00002 0.00001 0.00403 D89 -2.92988 0.00001 0.00099 0.00030 0.00129 -2.92859 D90 0.21335 0.00001 0.00090 0.00034 0.00124 0.21459 D91 0.22620 0.00001 0.00105 0.00032 0.00137 0.22757 D92 -2.91376 0.00001 0.00095 0.00036 0.00132 -2.91244 D93 -3.14127 0.00000 -0.00004 0.00002 -0.00001 -3.14129 D94 0.00072 -0.00000 0.00002 -0.00005 -0.00002 0.00070 D95 -0.00122 0.00000 -0.00003 0.00001 -0.00002 -0.00123 D96 3.14077 -0.00000 0.00003 -0.00006 -0.00003 3.14075 D97 3.13966 -0.00000 0.00006 -0.00004 0.00001 3.13967 D98 -0.00233 0.00000 -0.00000 0.00003 0.00002 -0.00231 D99 -0.00222 -0.00000 0.00001 -0.00003 -0.00002 -0.00224 D100 3.13897 0.00000 -0.00004 0.00004 -0.00001 3.13896 D101 -3.13066 -0.00000 -0.00002 0.00000 -0.00002 -3.13068 D102 0.02396 -0.00000 0.00003 0.00001 0.00004 0.02400 D103 0.00930 -0.00000 0.00007 -0.00004 0.00004 0.00933 D104 -3.11926 -0.00000 0.00013 -0.00004 0.00009 -3.11917 D105 3.13278 0.00000 0.00003 0.00000 0.00004 3.13282 D106 -0.00631 0.00000 0.00003 -0.00000 0.00003 -0.00628 D107 -0.00721 0.00000 -0.00006 0.00004 -0.00002 -0.00723 D108 3.13688 0.00000 -0.00006 0.00004 -0.00002 3.13686 D109 -0.00515 -0.00000 -0.00005 0.00001 -0.00004 -0.00518 D110 -3.14013 0.00000 0.00001 0.00000 0.00002 -3.14011 D111 3.12362 -0.00000 -0.00010 0.00001 -0.00009 3.12353 D112 -0.01136 -0.00000 -0.00004 0.00000 -0.00004 -0.01140 D113 0.00102 -0.00000 0.00002 -0.00002 -0.00000 0.00102 D114 -3.13857 -0.00000 -0.00001 -0.00001 -0.00002 -3.13860 D115 3.14008 -0.00000 0.00002 -0.00002 0.00000 3.14008 D116 0.00049 -0.00000 -0.00001 -0.00001 -0.00002 0.00047 D117 -0.00119 0.00000 0.00000 0.00001 0.00002 -0.00118 D118 -3.13997 0.00000 0.00004 -0.00001 0.00003 -3.13994 D119 3.13380 0.00000 -0.00006 0.00002 -0.00004 3.13377 D120 -0.00498 0.00000 -0.00002 0.00000 -0.00002 -0.00500 D121 0.00324 -0.00000 0.00001 -0.00001 0.00000 0.00325 D122 -3.14116 -0.00000 -0.00002 0.00001 -0.00001 -3.14117 D123 -3.14034 0.00000 0.00004 -0.00001 0.00002 -3.14032 D124 -0.00156 0.00000 0.00000 0.00000 0.00001 -0.00155 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005453 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-3.485382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.702796 2.595785 2 9 0 -3.549977 -0.996616 1.767109 3 9 0 -6.991902 -0.956218 -1.398663 4 8 0 -0.814798 0.236159 -1.266307 5 7 0 -2.118378 2.018795 0.701006 6 7 0 1.555501 -1.053008 0.249899 7 7 0 -1.849315 2.725494 -0.421467 8 7 0 -3.657720 3.572216 0.625973 9 7 0 8.632287 0.991299 -1.670317 10 6 0 -1.513910 -0.222507 -0.135186 11 6 0 -0.878817 -1.581299 0.287872 12 6 0 -1.366141 0.817185 1.003494 13 6 0 -2.998686 -0.432781 -0.467860 14 6 0 -0.818534 -2.561624 -0.888046 15 6 0 0.489192 -1.409169 0.897357 16 6 0 -3.943175 -0.804272 0.487565 17 6 0 -3.470695 -0.248741 -1.767438 18 6 0 2.658595 -0.984773 1.075027 19 6 0 -5.286301 -0.986376 0.208554 20 6 0 -4.809894 -0.420932 -2.100543 21 6 0 -3.202184 2.529698 1.302211 22 6 0 2.416958 -1.301495 2.383243 23 6 0 -5.695488 -0.786824 -1.100547 24 6 0 3.953606 -0.574127 0.498748 25 6 0 -2.799473 3.644531 -0.420499 26 6 0 5.151571 -0.724237 1.208518 27 6 0 3.990107 -0.019347 -0.786406 28 6 0 6.356867 -0.321224 0.656704 29 6 0 5.190048 0.385162 -1.349720 30 6 0 6.379058 0.236655 -0.627031 31 6 0 7.625156 0.653890 -1.204076 32 1 0 -1.530649 -1.998329 1.060337 33 1 0 -0.311861 1.081133 1.106108 34 1 0 -1.733429 0.428795 1.952271 35 1 0 -0.159239 -2.178176 -1.667505 36 1 0 -1.814439 -2.713837 -1.310766 37 1 0 -0.436432 -3.527145 -0.548530 38 1 0 -1.012486 1.183003 -1.366733 39 1 0 -2.757580 0.030766 -2.533072 40 1 0 -5.983432 -1.271559 0.985958 41 1 0 -5.163739 -0.275631 -3.113864 42 1 0 -3.610670 2.120438 2.214760 43 1 0 3.101771 -1.308708 3.218179 44 1 0 -2.867861 4.390638 -1.198902 45 1 0 5.152026 -1.170174 2.196835 46 1 0 3.063926 0.092727 -1.337327 47 1 0 7.279776 -0.442203 1.212210 48 1 0 5.209853 0.816362 -2.344144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447798 0.000000 3 F 8.754647 4.676600 0.000000 4 O 4.600347 4.266445 6.292527 0.000000 5 N 5.073452 3.504106 6.083630 2.957605 0.000000 6 N 2.560126 5.326445 8.705471 3.095021 4.810079 7 N 5.961138 4.640713 6.399697 2.825025 1.353427 8 N 7.158513 4.710416 5.976842 4.774118 2.188223 9 N 9.348327 12.813089 15.747441 9.485825 11.056930 10 C 3.851172 2.891979 5.669489 1.406615 2.467394 11 C 2.834637 3.108873 6.372200 2.392222 3.829865 12 C 3.662900 2.939749 6.369027 2.406983 1.449560 13 C 5.014521 2.370004 4.133540 2.419579 2.855069 14 C 3.921014 4.118237 6.399104 2.823240 5.019454 15 C 1.745157 4.152296 7.838600 3.014787 4.311486 16 C 5.234058 1.352343 3.588270 3.734341 3.368256 17 C 6.250759 3.613671 3.610459 2.745915 3.614374 18 C 2.534445 6.247039 9.962533 4.363139 5.655155 19 C 6.542186 2.333242 2.343743 4.864581 4.394235 20 C 7.399345 4.108227 2.353790 4.133825 4.587505 21 C 5.941894 3.573790 5.814490 4.190133 1.340561 22 C 1.715642 6.006404 10.146363 5.111540 5.867156 23 C 7.497170 3.587572 1.340991 4.989499 4.890072 24 C 3.981781 7.621746 11.115319 5.148754 6.605539 25 C 7.097856 5.185473 6.300807 4.033772 2.089182 26 C 4.705951 8.723713 12.422365 6.530290 7.786781 27 C 4.968966 8.020496 11.038891 4.835566 6.609085 28 C 6.079938 9.991733 13.520998 7.445900 8.792464 29 C 6.287265 9.381470 12.255676 6.007274 7.764491 30 C 6.759709 10.287789 13.446224 7.222205 8.783287 31 C 8.190780 11.680570 14.706757 8.450515 10.021415 32 H 2.775519 2.362338 6.079306 3.304338 4.075761 33 H 3.335215 3.903762 7.419409 2.568128 2.075288 34 H 3.344770 2.316447 6.387375 3.352646 2.059599 35 H 4.387624 4.968879 6.946275 2.533719 5.202176 36 H 4.787901 3.928645 5.468370 3.115082 5.151448 37 H 3.827848 4.632486 7.092713 3.849782 5.928552 38 H 5.213442 4.583728 6.350646 0.972460 2.489395 39 H 6.457663 4.491654 4.493385 2.328364 3.849688 40 H 6.948754 2.570504 2.608231 5.836153 5.083923 41 H 8.352082 5.191140 2.597556 4.752755 5.393686 42 H 5.821251 3.149619 5.827124 4.846156 2.128079 43 H 2.452516 6.815333 11.105031 6.151157 6.682693 44 H 8.044199 6.187488 6.755479 4.634577 3.130018 45 H 4.439677 8.714336 12.666822 7.040889 8.078725 46 H 4.897939 7.387009 10.110575 3.882025 5.892436 47 H 6.780721 10.858124 14.517633 8.492665 9.728471 48 H 7.108301 9.844995 12.366035 6.147747 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130359 0.000000 8 N 6.979384 2.254861 0.000000 9 N 7.612313 10.697244 12.766297 0.000000 10 C 3.203015 2.980799 4.424387 10.333211 0.000000 11 C 2.491273 4.471408 5.864753 10.045589 1.558408 12 C 3.549862 2.430147 3.603338 10.351239 1.548995 13 C 4.651933 3.361236 4.203665 11.779364 1.536049 14 C 3.034285 5.406831 6.926559 10.126856 2.553784 15 C 1.297331 4.929843 6.487275 8.869339 2.546906 16 C 5.509428 4.203550 4.387971 12.884982 2.574412 17 C 5.475322 3.645077 4.512550 12.166729 2.548322 18 C 1.379242 6.027174 7.801515 6.864893 4.410835 19 C 6.842252 5.097821 4.858732 14.183386 3.864271 20 C 6.814863 4.635118 4.970576 13.523006 3.842592 21 C 6.048033 2.199922 1.323501 12.298670 3.534262 22 C 2.314089 6.502625 7.983907 7.766502 4.791495 23 C 7.380474 5.252673 5.112201 14.448926 4.328507 24 C 2.458081 6.738560 8.668370 5.389383 5.515364 25 C 6.440660 1.321904 1.355331 11.801983 4.085102 26 C 3.736143 7.973074 9.818477 4.831783 6.818058 27 C 2.840720 6.462676 8.566411 4.832446 5.546130 28 C 4.873819 8.819658 10.744849 3.509313 7.911129 29 C 4.223392 7.476058 9.609562 3.509871 6.840132 30 C 5.069412 8.598994 10.650489 2.595182 7.921596 31 C 6.470568 9.729832 11.796991 1.159973 9.243004 32 H 3.327877 4.961027 5.978635 10.939818 2.140817 33 H 2.962211 2.720510 4.198905 9.365596 2.164534 34 H 3.988844 3.304979 3.917021 10.994891 2.197694 35 H 2.807628 5.334318 7.111007 9.345400 2.829802 36 H 4.068234 5.511660 6.831040 11.090148 2.771107 37 H 3.275155 6.411543 7.883976 10.193939 3.500350 38 H 3.769323 1.993261 4.083685 9.651453 1.934836 39 H 5.246157 3.541945 4.830288 11.462811 2.713065 40 H 7.577932 5.920152 5.385228 15.026494 4.725896 41 H 7.554297 5.219306 5.573186 13.929079 4.711327 42 H 6.373442 3.227717 2.152700 12.894136 3.925307 43 H 3.356637 7.350854 8.731189 7.731366 5.807701 44 H 7.162292 2.101082 2.150317 12.001297 4.924000 45 H 4.091366 8.429147 10.127660 5.633741 7.125384 46 H 2.471303 5.648911 7.819329 5.650217 4.743532 47 H 5.836647 9.800180 11.665679 3.491872 8.899026 48 H 4.855707 7.561305 9.749368 3.492520 7.153163 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526671 2.528340 0.000000 14 C 1.532140 3.910773 3.075969 0.000000 15 C 1.507498 2.900032 3.870717 2.495188 0.000000 16 C 3.167639 3.088108 1.393881 3.839788 4.492183 17 C 3.566208 3.639150 1.394835 3.627219 4.912070 18 C 3.672702 4.410292 5.889824 4.293081 2.217654 19 C 4.448161 4.387758 2.448916 4.862600 5.831769 20 C 4.743874 4.798689 2.438497 4.688674 6.168009 21 C 4.829825 2.528435 3.456999 6.033288 5.413394 22 C 3.915483 4.550204 6.181638 4.770499 2.436336 23 C 5.075353 5.073764 2.792558 5.194203 6.529104 24 C 4.940768 5.521796 7.020589 5.352258 3.585854 25 C 5.612486 3.475065 4.082451 6.531391 6.171867 26 C 6.160173 6.700641 8.325976 6.588910 4.722683 27 C 5.224958 5.709021 7.008254 5.440269 4.125902 28 C 7.353839 7.814160 9.423559 7.674114 5.972533 29 C 6.586334 6.979103 8.276597 6.708185 5.510628 30 C 7.537822 7.936230 9.402955 7.726825 6.302620 31 C 8.918495 9.259777 10.704620 9.040758 7.719729 32 H 1.093390 2.820889 2.634665 2.149559 2.110316 33 H 2.842445 1.091652 3.462418 4.183664 2.624284 34 H 2.746100 1.089002 2.863603 4.224575 3.070994 35 H 2.167384 4.190828 3.542316 1.090531 2.755059 36 H 2.171100 4.245573 2.704838 1.092561 3.447417 37 H 2.163698 4.705990 4.018301 1.092476 2.726388 38 H 3.224430 2.424225 2.713617 3.780077 3.755062 39 H 3.753162 3.880960 2.130283 3.631322 4.937893 40 H 5.161429 5.067793 3.424302 5.643786 6.474693 41 H 5.624689 5.706893 3.422497 5.390810 7.023563 42 H 4.987862 2.864182 3.753652 6.272569 5.567993 43 H 4.950362 5.420931 7.181205 5.813748 3.495979 44 H 6.467675 4.458169 4.880257 7.254675 7.021529 45 H 6.339103 6.918104 8.606884 6.862959 4.846419 46 H 4.581360 5.062586 6.147145 4.724503 3.725420 47 H 8.289426 8.739652 10.414870 8.630507 6.866308 48 H 7.053240 7.379050 8.512398 7.062044 6.143692 16 17 18 19 20 16 C 0.000000 17 C 2.369998 0.000000 18 C 6.630313 6.796290 0.000000 19 C 1.383834 2.782997 7.992006 0.000000 20 C 2.756167 1.390705 8.135139 2.424587 0.000000 21 C 3.511135 4.149044 6.837532 4.231123 4.782225 22 C 6.655232 7.280172 1.367527 8.010541 8.550270 23 C 2.364954 2.384109 8.634987 1.386002 1.384972 24 C 7.900142 7.769281 1.475731 9.253651 9.142140 25 C 4.682359 4.174009 7.311467 5.293895 4.836561 26 C 9.123628 9.133778 2.510105 10.488938 10.501079 27 C 8.073170 7.528520 2.483929 9.379597 8.906640 28 C 10.312750 10.122386 3.780543 11.670760 11.502561 29 C 9.391811 8.693952 3.763558 10.680038 10.060435 30 C 10.434287 9.927426 4.269746 11.759023 11.304703 31 C 11.781942 11.146751 5.704933 13.091666 12.513567 32 H 2.752111 3.849824 4.310137 3.981771 4.820040 33 H 4.138090 4.472591 3.618362 5.461250 5.724606 34 H 2.923832 4.160935 4.696553 4.203112 5.158679 35 H 4.566192 3.833855 4.109244 5.588090 4.990392 36 H 3.378158 3.004735 5.356278 4.164887 3.854077 37 H 4.559032 4.630381 4.321896 5.527198 5.584306 38 H 3.997076 2.872847 4.913072 5.045119 4.187050 39 H 3.350697 1.082983 6.586703 3.865944 2.145484 40 H 2.151604 3.865383 8.647243 1.082440 3.409875 41 H 3.839210 2.163327 8.901606 3.399801 1.083115 42 H 3.412872 4.635785 7.088371 4.060160 5.149616 43 H 7.572447 8.317284 2.212337 8.917482 9.574517 44 H 5.566647 4.712800 8.037879 6.061523 5.266465 45 H 9.261650 9.534979 2.740442 10.627592 10.875140 46 H 7.296184 6.557657 2.672967 8.560403 7.927381 47 H 11.252148 11.157436 4.654945 12.617835 12.535346 48 H 9.717147 8.764643 4.630738 10.951502 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886322 0.000000 23 C 4.794698 8.843837 0.000000 24 C 7.841212 2.538045 9.783047 0.000000 25 C 2.091114 7.715912 5.337254 8.015370 0.000000 26 C 8.965606 3.031718 11.090284 1.400510 9.217317 27 C 7.911321 3.763691 9.721031 1.400262 7.723748 28 C 9.995994 4.411887 12.188682 2.421688 10.036241 29 C 9.058771 4.946701 10.951279 2.421953 8.678674 30 C 10.038935 5.208252 12.127093 2.794201 9.792941 31 C 11.270822 6.619495 13.398729 4.229410 10.873399 32 H 4.832759 4.221287 4.845930 5.693926 5.970315 33 H 3.238945 3.841151 6.110812 4.615515 3.884553 34 H 2.644543 4.517229 5.147362 5.954910 4.136114 35 H 6.343721 4.879951 5.736492 4.917431 6.513814 36 H 6.020643 5.791816 4.338215 6.412726 6.495515 37 H 6.910859 4.657321 5.955817 5.393472 7.552039 38 H 3.705620 5.656512 5.087394 5.588344 3.185561 39 H 4.599100 7.260917 3.369255 7.389036 4.186169 40 H 4.720689 8.515859 2.161338 9.973390 6.023592 41 H 5.587422 9.420061 2.144183 9.811526 5.311463 42 H 1.080324 6.933276 4.877490 8.211190 3.150475 43 H 7.625230 1.079879 9.814046 2.942879 8.520518 44 H 3.135352 8.553447 5.900107 8.606004 1.080399 45 H 9.180535 2.744556 11.344084 2.162170 9.657026 46 H 7.222888 4.025551 8.806645 2.146485 6.916308 47 H 10.895494 5.075106 13.184274 3.404385 10.998109 48 H 9.327046 5.885046 11.092484 3.404945 8.709090 26 27 28 29 30 26 C 0.000000 27 C 2.413626 0.000000 28 C 1.385516 2.788413 0.000000 29 C 2.788696 1.385932 2.426146 0.000000 30 C 2.408169 2.407909 1.399892 1.399314 0.000000 31 C 3.720009 3.720387 2.453957 2.454217 1.435210 32 H 6.804215 6.148624 8.073941 7.527096 8.390819 33 H 5.754906 4.826965 6.829385 6.065185 6.963139 34 H 7.020391 6.360821 8.227631 7.670696 8.514821 35 H 6.212098 4.759617 7.163090 5.940249 7.047221 36 H 7.670111 6.420903 8.738752 7.659514 8.735348 37 H 6.493789 5.652918 7.607853 6.899661 7.786094 38 H 6.947307 5.177679 7.788733 6.253660 7.488502 39 H 8.782039 6.970268 9.662904 8.043053 9.335606 40 H 11.150667 10.206899 12.381216 11.534589 12.558168 41 H 11.193295 9.448578 12.122030 10.523770 11.818753 42 H 9.267231 8.447336 10.379838 9.652426 10.555523 43 H 2.929509 4.299801 4.258160 5.300547 5.283408 44 H 9.811672 8.163935 10.523332 8.999804 10.153232 45 H 1.084265 3.402085 2.131751 3.872798 3.385114 46 H 3.392200 1.083461 3.871819 2.146175 3.393426 47 H 2.146815 3.872363 1.083967 3.408076 2.157533 48 H 3.872757 2.147729 3.408054 1.084069 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797480 0.000000 33 H 8.277423 3.312193 0.000000 34 H 9.879085 2.593761 1.778312 0.000000 35 H 8.296516 3.058469 4.282443 4.730449 0.000000 36 H 10.022921 2.492914 4.743503 4.531017 1.775917 37 H 9.104944 2.474478 4.897915 4.856508 1.774446 38 H 8.655361 4.034852 2.572196 3.479134 3.480807 39 H 10.485978 4.305249 4.508707 4.617966 3.518523 40 H 13.917516 4.512316 6.141361 4.678406 6.464057 41 H 12.964071 5.795772 6.571887 6.158649 5.545867 42 H 11.835666 4.756408 3.631997 2.540588 6.742584 43 H 6.623378 5.156663 4.671730 5.291559 5.938019 44 H 11.138524 6.907329 4.774833 5.187776 7.120782 45 H 4.583642 6.829028 6.009337 7.072907 6.645204 46 H 4.597552 5.588509 4.282903 5.826578 3.956616 47 H 2.675658 8.948083 7.743692 9.085384 8.163658 48 H 2.675788 8.058992 6.516415 8.174262 6.184841 36 37 38 39 40 36 H 0.000000 37 H 1.772394 0.000000 38 H 3.978897 4.815266 0.000000 39 H 3.149030 4.688803 2.394441 0.000000 40 H 4.973490 6.181547 6.022485 4.948307 0.000000 41 H 4.518165 6.284959 4.734235 2.494153 4.297943 42 H 6.247079 7.043206 4.522879 5.257033 4.318055 43 H 6.830436 5.623916 6.645084 8.318838 9.355484 44 H 7.183020 8.308196 3.709381 4.560773 6.822087 45 H 7.950962 6.657567 7.499177 9.293877 11.201559 46 H 5.628140 5.096880 4.219798 5.943364 9.440000 47 H 9.707239 8.494524 8.834809 10.723775 13.291038 48 H 7.929115 7.346484 6.309300 8.008299 11.863331 41 42 43 44 45 41 H 0.000000 42 H 6.045446 0.000000 43 H 10.463300 7.604127 0.000000 44 H 5.541859 4.166373 9.361071 0.000000 45 H 11.636955 9.360197 2.294751 10.333065 0.000000 46 H 8.425333 7.828100 4.766349 7.326478 4.294809 47 H 13.175118 11.232722 4.714920 11.495406 2.454944 48 H 10.459270 10.014282 6.316595 8.907103 4.956829 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478373 4.303048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833558 0.0627239 0.0596727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9990174718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9568990104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000023 0.000051 -0.000023 Rot= 1.000000 0.000018 0.000004 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3166 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1329 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558397 A.U. after 7 cycles NFock= 7 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 0.000002301 -0.000006588 -0.000005810 2 9 0.000001931 -0.000002607 0.000003837 3 9 -0.000010807 0.000001476 -0.000003423 4 8 -0.000008569 0.000004559 -0.000001872 5 7 -0.000005968 0.000018432 0.000023677 6 7 -0.000006139 -0.000006851 0.000001374 7 7 -0.000003555 -0.000001694 0.000001343 8 7 0.000002161 -0.000003699 0.000002089 9 7 -0.000009680 0.000010310 0.000010967 10 6 -0.000002263 -0.000006626 0.000004312 11 6 0.000000890 0.000009667 -0.000004897 12 6 -0.000002482 -0.000009980 -0.000010821 13 6 -0.000001009 -0.000003543 0.000013178 14 6 -0.000001254 0.000005630 0.000002546 15 6 0.000002168 0.000001996 -0.000005681 16 6 0.000016521 0.000002705 -0.000010762 17 6 -0.000001666 0.000004017 -0.000004731 18 6 0.000012243 -0.000001225 0.000005633 19 6 -0.000021404 -0.000000430 -0.000015666 20 6 0.000000895 0.000002475 -0.000001605 21 6 -0.000000174 -0.000016048 -0.000000898 22 6 -0.000002790 0.000002050 -0.000005068 23 6 0.000015573 -0.000000844 0.000019033 24 6 0.000000107 -0.000003890 -0.000005107 25 6 0.000010679 0.000003578 0.000000498 26 6 -0.000006021 -0.000002470 -0.000009661 27 6 -0.000000457 -0.000001838 0.000013736 28 6 -0.000003282 0.000004643 -0.000013620 29 6 0.000004249 0.000003240 -0.000000627 30 6 -0.000004807 0.000006186 0.000015765 31 6 0.000017551 -0.000015359 -0.000024702 32 1 -0.000001972 -0.000006436 0.000001827 33 1 0.000001843 -0.000000107 -0.000001680 34 1 0.000001278 0.000000784 0.000002136 35 1 -0.000001773 0.000001240 -0.000002162 36 1 -0.000002698 -0.000000300 -0.000005374 37 1 0.000001970 -0.000001058 -0.000006284 38 1 0.000007922 0.000002337 0.000003038 39 1 -0.000002345 0.000003868 0.000001678 40 1 0.000004016 -0.000000503 0.000001010 41 1 0.000000516 0.000004110 0.000002538 42 1 0.000000490 -0.000001746 0.000006692 43 1 0.000001424 -0.000001921 -0.000002753 44 1 -0.000002460 0.000003183 0.000007033 45 1 -0.000000531 -0.000005311 0.000002271 46 1 -0.000002932 0.000002221 -0.000003066 47 1 0.000000048 -0.000001018 -0.000001389 48 1 0.000000263 0.000003385 0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024702 RMS 0.000007135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023560 RMS 0.000003397 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= -2.77D-08 DEPred=-3.49D-08 R= 7.94D-01 Trust test= 7.94D-01 RLast= 3.05D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00335 0.00529 0.00697 0.00755 Eigenvalues --- 0.00826 0.00952 0.01270 0.01492 0.01651 Eigenvalues --- 0.01683 0.01754 0.01822 0.02000 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02173 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02217 0.02218 Eigenvalues --- 0.02244 0.02251 0.02277 0.02287 0.02296 Eigenvalues --- 0.02394 0.02427 0.02500 0.02502 0.02696 Eigenvalues --- 0.02901 0.03817 0.04601 0.04921 0.05110 Eigenvalues --- 0.05469 0.05613 0.05689 0.05902 0.06458 Eigenvalues --- 0.07204 0.07692 0.08284 0.09279 0.12715 Eigenvalues --- 0.14740 0.15748 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16078 0.16116 0.16287 0.17049 Eigenvalues --- 0.17580 0.19096 0.20507 0.21954 0.22340 Eigenvalues --- 0.22766 0.23104 0.23490 0.23714 0.24103 Eigenvalues --- 0.24301 0.24516 0.24767 0.24976 0.24991 Eigenvalues --- 0.25037 0.25209 0.25771 0.25871 0.26949 Eigenvalues --- 0.27631 0.28729 0.28966 0.29452 0.30393 Eigenvalues --- 0.31432 0.32576 0.32872 0.33669 0.34502 Eigenvalues --- 0.34535 0.34630 0.34658 0.34884 0.35135 Eigenvalues --- 0.35386 0.35490 0.35494 0.35591 0.35625 Eigenvalues --- 0.35679 0.35772 0.35869 0.35985 0.36049 Eigenvalues --- 0.36531 0.39437 0.40568 0.41969 0.42594 Eigenvalues --- 0.43028 0.43559 0.44873 0.45802 0.46519 Eigenvalues --- 0.46675 0.46845 0.47574 0.47649 0.47787 Eigenvalues --- 0.48320 0.48463 0.49438 0.49818 0.52607 Eigenvalues --- 0.52891 0.53353 0.54989 0.56756 0.61454 Eigenvalues --- 0.62839 0.66063 1.29117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.36592495D-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: 1.37142 -0.21979 -0.15162 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056626 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00000 0.00003 0.00001 0.00004 3.29791 R2 3.24209 -0.00000 -0.00002 -0.00000 -0.00002 3.24208 R3 2.55556 0.00000 0.00000 0.00001 0.00002 2.55557 R4 2.53411 0.00001 -0.00001 0.00001 0.00000 2.53411 R5 2.65812 0.00000 -0.00001 -0.00000 -0.00002 2.65810 R6 1.83768 -0.00000 -0.00001 -0.00000 -0.00001 1.83767 R7 2.55761 0.00000 -0.00002 0.00000 -0.00002 2.55759 R8 2.73927 0.00000 -0.00000 0.00001 0.00001 2.73928 R9 2.53329 -0.00001 -0.00000 -0.00001 -0.00001 2.53328 R10 2.45160 -0.00000 0.00001 -0.00001 -0.00000 2.45160 R11 2.60639 0.00001 0.00002 0.00002 0.00003 2.60642 R12 2.49804 -0.00001 -0.00000 -0.00001 -0.00001 2.49803 R13 2.50105 0.00000 0.00001 0.00000 0.00001 2.50107 R14 2.56121 0.00000 0.00002 0.00001 0.00003 2.56123 R15 2.19203 -0.00001 0.00001 -0.00001 0.00000 2.19203 R16 2.94497 -0.00000 0.00001 -0.00001 -0.00000 2.94496 R17 2.92718 -0.00000 -0.00001 -0.00000 -0.00001 2.92717 R18 2.90271 -0.00000 0.00000 -0.00000 0.00000 2.90271 R19 2.89533 -0.00000 -0.00002 -0.00000 -0.00002 2.89531 R20 2.84876 0.00000 -0.00001 0.00000 -0.00001 2.84875 R21 2.06621 0.00001 -0.00001 0.00001 0.00000 2.06621 R22 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63405 -0.00001 -0.00001 -0.00002 -0.00003 2.63402 R25 2.63586 0.00000 0.00001 0.00001 0.00003 2.63588 R26 2.06081 -0.00000 0.00001 -0.00000 0.00001 2.06081 R27 2.06464 0.00000 -0.00000 0.00001 0.00000 2.06464 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61507 0.00001 -0.00000 0.00002 0.00002 2.61509 R30 2.62805 -0.00000 -0.00001 -0.00001 -0.00002 2.62804 R31 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R32 2.58425 -0.00001 -0.00001 -0.00001 -0.00002 2.58423 R33 2.78873 -0.00001 -0.00001 -0.00001 -0.00002 2.78871 R34 2.61916 -0.00001 -0.00000 -0.00002 -0.00002 2.61914 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61722 0.00000 0.00001 0.00001 0.00002 2.61724 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64658 -0.00001 0.00000 -0.00001 -0.00001 2.64657 R41 2.64611 -0.00001 -0.00000 -0.00001 -0.00001 2.64610 R42 2.04166 0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61825 0.00000 0.00002 0.00000 0.00002 2.61827 R44 2.04896 0.00001 -0.00001 0.00001 0.00000 2.04897 R45 2.61903 0.00001 0.00000 0.00001 0.00001 2.61904 R46 2.04744 0.00000 0.00000 0.00001 0.00001 2.04745 R47 2.64541 -0.00001 -0.00000 -0.00001 -0.00002 2.64539 R48 2.04840 0.00000 -0.00001 0.00000 -0.00001 2.04839 R49 2.64432 -0.00000 0.00001 -0.00000 0.00001 2.64433 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71215 0.00001 -0.00001 0.00002 0.00001 2.71216 A1 1.56190 0.00000 -0.00001 0.00000 -0.00001 1.56189 A2 1.87496 0.00001 -0.00001 0.00004 0.00002 1.87498 A3 2.09756 -0.00001 0.00001 -0.00003 -0.00002 2.09754 A4 1.91099 0.00000 0.00001 0.00001 0.00002 1.91101 A5 2.26775 0.00000 0.00001 0.00001 0.00002 2.26777 A6 1.95236 0.00000 -0.00002 0.00001 -0.00001 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79116 0.00001 -0.00002 0.00001 -0.00001 1.79115 A9 1.87555 0.00000 0.00002 -0.00002 0.00000 1.87556 A10 1.90165 -0.00000 0.00001 0.00000 0.00001 1.90167 A11 1.92933 0.00000 -0.00002 0.00002 -0.00000 1.92933 A12 1.92495 0.00000 -0.00003 -0.00001 -0.00003 1.92491 A13 1.91066 -0.00000 -0.00001 -0.00001 -0.00002 1.91064 A14 1.92123 0.00000 0.00002 0.00001 0.00004 1.92127 A15 1.94504 -0.00000 0.00003 -0.00001 0.00002 1.94506 A16 1.96061 0.00000 -0.00000 -0.00000 -0.00001 1.96060 A17 1.85604 0.00000 -0.00003 0.00002 -0.00001 1.85604 A18 1.92587 0.00000 -0.00002 0.00000 -0.00002 1.92585 A19 1.89826 -0.00000 0.00000 -0.00001 -0.00001 1.89825 A20 1.87435 -0.00000 0.00002 -0.00001 0.00002 1.87437 A21 1.93209 0.00000 -0.00002 0.00004 0.00002 1.93212 A22 1.89691 -0.00000 -0.00001 -0.00003 -0.00003 1.89688 A23 1.87803 -0.00000 0.00003 -0.00001 0.00002 1.87805 A24 1.90024 -0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94862 0.00000 -0.00000 0.00000 -0.00000 1.94862 A26 1.90717 0.00000 -0.00001 -0.00000 -0.00001 1.90716 A27 2.14481 0.00000 0.00004 0.00001 0.00005 2.14486 A28 2.10694 0.00000 -0.00003 0.00000 -0.00002 2.10692 A29 2.03141 -0.00000 -0.00002 -0.00001 -0.00002 2.03139 A30 1.92557 -0.00000 0.00001 -0.00000 0.00001 1.92559 A31 1.92861 0.00000 0.00000 0.00002 0.00002 1.92863 A32 1.91849 0.00000 -0.00001 0.00001 -0.00000 1.91848 A33 1.90025 -0.00000 -0.00000 -0.00001 -0.00001 1.90023 A34 1.89804 -0.00000 0.00000 -0.00001 -0.00001 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00001 1.89223 A36 1.98578 -0.00000 0.00001 -0.00001 -0.00000 1.98578 A37 2.11342 -0.00000 -0.00002 -0.00001 -0.00003 2.11340 A38 2.18394 0.00001 0.00001 0.00002 0.00003 2.18397 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00001 2.08223 A40 2.04233 -0.00000 -0.00001 -0.00001 -0.00002 2.04231 A41 2.15860 0.00000 0.00002 0.00001 0.00003 2.15863 A42 2.13258 -0.00000 0.00001 -0.00000 0.00001 2.13258 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09060 -0.00000 -0.00001 -0.00000 -0.00001 2.09059 A45 2.00372 -0.00000 0.00001 -0.00001 0.00000 2.00372 A46 2.07372 0.00000 0.00000 0.00000 0.00001 2.07373 A47 2.20567 0.00000 -0.00002 0.00000 -0.00001 2.20565 A48 2.04658 -0.00000 -0.00000 -0.00001 -0.00001 2.04657 A49 2.11175 -0.00000 0.00000 -0.00002 -0.00001 2.11174 A50 2.12485 0.00000 -0.00000 0.00002 0.00002 2.12487 A51 2.06635 0.00000 0.00000 0.00001 0.00001 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00001 2.12007 A53 2.09677 0.00000 0.00000 -0.00000 -0.00000 2.09677 A54 1.92764 -0.00001 0.00001 -0.00002 -0.00001 1.92764 A55 2.14140 0.00000 -0.00004 0.00001 -0.00004 2.14137 A56 2.21412 0.00000 0.00003 0.00001 0.00005 2.21416 A57 1.92099 -0.00000 0.00001 0.00000 0.00001 1.92100 A58 2.11086 0.00000 0.00001 0.00000 0.00001 2.11087 A59 2.25124 -0.00000 -0.00002 -0.00001 -0.00003 2.25121 A60 2.06827 0.00000 0.00001 0.00001 0.00002 2.06828 A61 2.08407 -0.00000 -0.00000 -0.00001 -0.00001 2.08406 A62 2.13085 0.00000 -0.00001 -0.00000 -0.00001 2.13084 A63 2.12104 -0.00000 -0.00000 -0.00000 -0.00001 2.12104 A64 2.08464 0.00000 -0.00001 0.00001 0.00000 2.08464 A65 2.07750 -0.00000 0.00001 -0.00001 0.00000 2.07751 A66 2.00273 -0.00001 0.00001 -0.00001 -0.00000 2.00273 A67 2.12362 0.00001 -0.00001 0.00002 0.00001 2.12363 A68 2.15682 -0.00000 -0.00000 -0.00001 -0.00001 2.15681 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10179 -0.00000 -0.00001 -0.00000 -0.00001 2.10178 A71 2.07407 0.00000 0.00002 0.00000 0.00002 2.07409 A72 2.10743 0.00000 0.00001 0.00001 0.00001 2.10744 A73 2.07760 0.00000 -0.00000 0.00000 0.00000 2.07760 A74 2.09816 -0.00000 -0.00001 -0.00001 -0.00001 2.09814 A75 2.08856 0.00000 -0.00001 0.00001 -0.00000 2.08855 A76 2.09914 -0.00000 0.00000 -0.00001 -0.00001 2.09913 A77 2.09547 -0.00000 0.00001 -0.00000 0.00001 2.09548 A78 2.08839 0.00000 -0.00002 0.00000 -0.00002 2.08837 A79 2.09989 0.00000 0.00001 0.00000 0.00001 2.09991 A80 2.09491 -0.00000 0.00001 -0.00000 0.00000 2.09491 A81 2.09720 -0.00000 0.00002 -0.00001 0.00001 2.09722 A82 2.09245 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09352 0.00000 -0.00001 0.00000 -0.00000 2.09352 A84 3.14154 -0.00001 0.00000 -0.00005 -0.00005 3.14149 A85 3.14135 -0.00002 0.00016 -0.00087 -0.00071 3.14064 D1 0.00683 0.00000 -0.00001 0.00002 0.00001 0.00684 D2 3.13912 0.00000 -0.00002 0.00004 0.00002 3.13914 D3 -0.00526 -0.00000 0.00001 -0.00004 -0.00003 -0.00530 D4 3.12267 -0.00000 -0.00004 -0.00003 -0.00006 3.12260 D5 -2.84335 0.00000 -0.00002 0.00029 0.00027 -2.84308 D6 -0.75766 0.00000 -0.00003 0.00027 0.00024 -0.75743 D7 1.35572 0.00000 -0.00000 0.00029 0.00029 1.35601 D8 3.03771 0.00000 0.00019 -0.00009 0.00009 3.03780 D9 0.00983 0.00000 -0.00003 -0.00002 -0.00006 0.00977 D10 -1.02763 -0.00000 0.00005 -0.00024 -0.00019 -1.02781 D11 1.05857 -0.00000 0.00005 -0.00024 -0.00019 1.05838 D12 3.12188 -0.00000 0.00005 -0.00026 -0.00021 3.12167 D13 1.97402 -0.00000 0.00032 -0.00033 -0.00001 1.97401 D14 -2.22297 -0.00000 0.00032 -0.00033 -0.00001 -2.22298 D15 -0.15966 -0.00000 0.00032 -0.00035 -0.00003 -0.15969 D16 -0.01600 -0.00000 0.00003 0.00006 0.00009 -0.01591 D17 3.13188 -0.00000 -0.00005 0.00002 -0.00003 3.13185 D18 -3.02933 0.00000 -0.00022 0.00014 -0.00008 -3.02941 D19 0.11855 0.00000 -0.00030 0.00011 -0.00019 0.11836 D20 -0.00632 -0.00000 0.00002 0.00001 0.00002 -0.00629 D21 -3.13816 -0.00000 0.00002 -0.00001 0.00000 -3.13816 D22 0.00213 -0.00000 -0.00001 -0.00004 -0.00005 0.00209 D23 -3.12654 0.00000 0.00003 -0.00002 0.00001 -3.12652 D24 -0.00075 -0.00000 0.00003 -0.00002 0.00001 -0.00074 D25 3.13549 -0.00000 0.00001 0.00002 0.00003 3.13552 D26 0.01437 0.00000 -0.00001 -0.00006 -0.00008 0.01430 D27 -3.13384 -0.00000 0.00007 -0.00003 0.00005 -3.13379 D28 -0.00844 0.00000 -0.00001 0.00005 0.00004 -0.00840 D29 3.13863 -0.00000 0.00000 0.00001 0.00002 3.13864 D30 -0.92016 -0.00000 0.00002 -0.00002 -0.00000 -0.92016 D31 1.25126 -0.00000 0.00001 -0.00002 -0.00001 1.25125 D32 -2.98624 -0.00000 0.00002 -0.00002 -0.00000 -2.98624 D33 -2.99091 0.00000 0.00001 -0.00000 0.00000 -2.99091 D34 -0.81949 0.00000 -0.00000 -0.00001 -0.00001 -0.81950 D35 1.22619 0.00000 0.00000 -0.00000 0.00000 1.22619 D36 1.17585 -0.00000 -0.00000 -0.00001 -0.00001 1.17583 D37 -2.93592 0.00000 -0.00001 -0.00001 -0.00002 -2.93594 D38 -0.89024 0.00000 -0.00000 -0.00001 -0.00001 -0.89025 D39 1.23082 -0.00000 0.00002 -0.00007 -0.00005 1.23077 D40 -0.85337 0.00000 0.00003 -0.00006 -0.00003 -0.85340 D41 -2.96050 -0.00000 0.00004 -0.00006 -0.00002 -2.96052 D42 -2.99764 -0.00000 0.00004 -0.00010 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-0.00013 -0.00018 -3.12399 D61 1.05705 0.00000 -0.00006 -0.00013 -0.00018 1.05687 D62 -1.03074 -0.00000 -0.00004 -0.00014 -0.00019 -1.03093 D63 1.93005 0.00000 0.00011 -0.00003 0.00008 1.93014 D64 -1.22196 0.00000 0.00011 -0.00000 0.00010 -1.22185 D65 -2.17115 0.00000 0.00013 -0.00003 0.00009 -2.17106 D66 0.96003 -0.00000 0.00012 -0.00001 0.00011 0.96014 D67 -0.10469 -0.00000 0.00013 -0.00004 0.00009 -0.10460 D68 3.02649 -0.00000 0.00013 -0.00002 0.00011 3.02659 D69 -0.00435 0.00000 0.00005 0.00005 0.00009 -0.00426 D70 3.13107 0.00000 0.00006 0.00001 0.00007 3.13114 D71 -3.14001 0.00000 -0.00002 0.00005 0.00002 -3.13998 D72 -0.00459 0.00000 -0.00001 0.00001 0.00000 -0.00458 D73 -3.13299 -0.00000 -0.00006 -0.00002 -0.00008 -3.13307 D74 0.01607 -0.00000 -0.00007 -0.00003 -0.00010 0.01598 D75 0.00280 -0.00000 0.00001 -0.00002 -0.00001 0.00279 D76 -3.13132 -0.00000 0.00000 -0.00003 -0.00003 -3.13135 D77 3.13846 0.00000 0.00002 -0.00003 -0.00001 3.13846 D78 -0.00160 0.00000 0.00002 -0.00002 -0.00000 -0.00160 D79 0.00291 0.00000 0.00001 0.00001 0.00001 0.00293 D80 -3.13715 0.00000 0.00000 0.00001 0.00002 -3.13713 D81 0.00047 0.00000 -0.00001 0.00002 0.00000 0.00047 D82 -3.14080 -0.00000 0.00001 0.00000 0.00001 -3.14079 D83 3.13447 0.00000 -0.00000 0.00002 0.00002 3.13448 D84 -0.00680 0.00000 0.00002 0.00001 0.00002 -0.00678 D85 0.00301 0.00000 -0.00000 0.00005 0.00005 0.00307 D86 -3.12350 0.00000 0.00005 0.00004 0.00009 -3.12342 D87 3.13055 0.00000 -0.00005 0.00003 -0.00002 3.13053 D88 0.00403 0.00000 0.00000 0.00002 0.00002 0.00405 D89 -2.92859 0.00000 0.00072 0.00017 0.00088 -2.92771 D90 0.21459 0.00000 0.00067 0.00022 0.00089 0.21548 D91 0.22757 0.00000 0.00076 0.00019 0.00095 0.22852 D92 -2.91244 0.00000 0.00072 0.00024 0.00096 -2.91148 D93 -3.14129 0.00000 -0.00001 0.00001 -0.00000 -3.14129 D94 0.00070 -0.00000 -0.00001 -0.00002 -0.00002 0.00067 D95 -0.00123 0.00000 -0.00001 0.00000 -0.00001 -0.00124 D96 3.14075 -0.00000 -0.00001 -0.00002 -0.00003 3.14072 D97 3.13967 -0.00000 0.00001 -0.00002 -0.00000 3.13967 D98 -0.00231 0.00000 0.00001 0.00001 0.00002 -0.00229 D99 -0.00224 -0.00000 -0.00001 -0.00001 -0.00001 -0.00225 D100 3.13896 0.00000 -0.00001 0.00002 0.00001 3.13897 D101 -3.13068 0.00000 -0.00001 0.00002 0.00001 -3.13067 D102 0.02400 0.00000 0.00002 0.00002 0.00004 0.02403 D103 0.00933 -0.00000 0.00003 -0.00003 0.00000 0.00934 D104 -3.11917 -0.00000 0.00006 -0.00003 0.00003 -3.11914 D105 3.13282 -0.00000 0.00002 -0.00002 0.00000 3.13282 D106 -0.00628 -0.00000 0.00002 -0.00002 -0.00000 -0.00628 D107 -0.00723 0.00000 -0.00002 0.00003 0.00001 -0.00722 D108 3.13686 0.00000 -0.00002 0.00003 0.00001 3.13686 D109 -0.00518 -0.00000 -0.00002 -0.00000 -0.00002 -0.00521 D110 -3.14011 0.00000 0.00001 0.00000 0.00001 -3.14010 D111 3.12353 -0.00000 -0.00006 0.00000 -0.00005 3.12348 D112 -0.01140 0.00000 -0.00002 0.00001 -0.00002 -0.01141 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13860 -0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D115 3.14008 0.00000 0.00001 0.00000 0.00001 3.14009 D116 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D117 -0.00118 0.00000 0.00001 0.00003 0.00004 -0.00114 D118 -3.13994 0.00000 0.00002 0.00005 0.00007 -3.13987 D119 3.13377 0.00000 -0.00003 0.00002 -0.00000 3.13377 D120 -0.00500 0.00000 -0.00001 0.00005 0.00003 -0.00497 D121 0.00325 -0.00000 0.00000 -0.00003 -0.00003 0.00322 D122 -3.14117 -0.00000 -0.00001 -0.00005 -0.00006 -3.14123 D123 -3.14032 -0.00000 0.00002 -0.00002 -0.00001 -3.14033 D124 -0.00155 -0.00000 0.00000 -0.00004 -0.00004 -0.00159 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003417 0.000006 NO RMS Displacement 0.000566 0.000004 NO Predicted change in Energy=-2.140338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762495 -1.702699 2.595871 2 9 0 -3.550095 -0.996392 1.767203 3 9 0 -6.991928 -0.956624 -1.398682 4 8 0 -0.814871 0.235939 -1.266387 5 7 0 -2.118228 2.018879 0.700797 6 7 0 1.555426 -1.052996 0.249921 7 7 0 -1.848931 2.725554 -0.421622 8 7 0 -3.657332 3.572523 0.625639 9 7 0 8.632155 0.991906 -1.670035 10 6 0 -1.513961 -0.222569 -0.135198 11 6 0 -0.878895 -1.581328 0.288006 12 6 0 -1.366106 0.817217 1.003379 13 6 0 -2.998745 -0.432872 -0.467818 14 6 0 -0.818659 -2.561812 -0.887770 15 6 0 0.489137 -1.409152 0.897415 16 6 0 -3.943250 -0.804263 0.487606 17 6 0 -3.470743 -0.249029 -1.767444 18 6 0 2.658544 -0.984730 1.075043 19 6 0 -5.286374 -0.986467 0.208596 20 6 0 -4.809915 -0.421331 -2.100558 21 6 0 -3.201982 2.529954 1.301938 22 6 0 2.416921 -1.301362 2.383273 23 6 0 -5.695532 -0.787134 -1.100535 24 6 0 3.953535 -0.574074 0.498756 25 6 0 -2.798949 3.644727 -0.420748 26 6 0 5.151621 -0.725124 1.208112 27 6 0 3.989895 -0.018320 -0.785973 28 6 0 6.356919 -0.322073 0.656299 29 6 0 5.189823 0.386226 -1.349295 30 6 0 6.378966 0.236756 -0.627014 31 6 0 7.625073 0.653949 -1.204081 32 1 0 -1.530724 -1.998240 1.060539 33 1 0 -0.311806 1.081103 1.105959 34 1 0 -1.733402 0.428940 1.952196 35 1 0 -0.159513 -2.178414 -1.667384 36 1 0 -1.814597 -2.714218 -1.310347 37 1 0 -0.436393 -3.527239 -0.548164 38 1 0 -1.012326 1.182829 -1.366796 39 1 0 -2.757633 0.030426 -2.533099 40 1 0 -5.983497 -1.271552 0.986040 41 1 0 -5.163732 -0.276191 -3.113911 42 1 0 -3.610601 2.120688 2.214426 43 1 0 3.101751 -1.308457 3.218196 44 1 0 -2.867164 4.390846 -1.199154 45 1 0 5.152164 -1.171850 2.196074 46 1 0 3.063609 0.094488 -1.336579 47 1 0 7.279925 -0.443794 1.211476 48 1 0 5.209525 0.818170 -2.343393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447920 0.000000 3 F 8.754665 4.676604 0.000000 4 O 4.600374 4.266468 6.292515 0.000000 5 N 5.073461 3.504186 6.083945 2.957604 0.000000 6 N 2.560144 5.326508 8.705426 3.094972 4.809931 7 N 5.961060 4.640883 6.400275 2.825082 1.353416 8 N 7.158538 4.710589 5.977507 4.774111 2.188219 9 N 9.348284 12.813085 15.747457 9.485817 11.056503 10 C 3.851205 2.892019 5.669511 1.406607 2.467410 11 C 2.834632 3.108936 6.372154 2.392215 3.829860 12 C 3.662916 2.939798 6.369167 2.406986 1.449563 13 C 5.014537 2.369991 4.133562 2.419571 2.855180 14 C 3.920953 4.118272 6.398978 2.823256 5.019477 15 C 1.745179 4.152385 7.838571 3.014764 4.311427 16 C 5.234120 1.352351 3.588277 3.734336 3.368425 17 C 6.250758 3.613665 3.610460 2.745889 3.614542 18 C 2.534443 6.247113 9.962516 4.363134 5.655022 19 C 6.542239 2.333242 2.343747 4.864585 4.394486 20 C 7.399332 4.108213 2.353795 4.133790 4.587744 21 C 5.941944 3.573901 5.814918 4.190118 1.340557 22 C 1.715633 6.006482 10.146353 5.111535 5.867052 23 C 7.497185 3.587563 1.340993 4.989492 4.890359 24 C 3.981762 7.621796 11.115295 5.148742 6.605341 25 C 7.097805 5.185685 6.301577 4.033795 2.089169 26 C 4.705949 8.723877 12.422350 6.530377 7.787016 27 C 4.968915 8.020397 11.038852 4.835413 6.608315 28 C 6.079938 9.991883 13.520996 7.445984 8.792619 29 C 6.287224 9.381384 12.255642 6.007147 7.763765 30 C 6.759677 10.287817 13.446206 7.222195 8.783015 31 C 8.190752 11.680605 14.706752 8.450520 10.021153 32 H 2.775508 2.362400 6.079266 3.304328 4.075760 33 H 3.335193 3.903811 7.419541 2.568151 2.075268 34 H 3.344802 2.316498 6.387509 3.352644 2.059611 35 H 4.387681 4.968864 6.945997 2.533653 5.202126 36 H 4.787809 3.928638 5.468244 3.115254 5.151611 37 H 3.827694 4.632629 7.092706 3.849753 5.928566 38 H 5.213348 4.583800 6.350900 0.972456 2.489365 39 H 6.457659 4.491653 4.493376 2.328329 3.849788 40 H 6.948802 2.570481 2.608259 5.836150 5.084152 41 H 8.352048 5.191126 2.597557 4.752706 5.393926 42 H 5.821319 3.149580 5.827330 4.846074 2.128054 43 H 2.452515 6.815410 11.105031 6.151144 6.682562 44 H 8.044124 6.187729 6.756400 4.634617 3.130007 45 H 4.439689 8.714587 12.666790 7.041024 8.079307 46 H 4.897874 7.386782 10.110515 3.881693 5.891147 47 H 6.780729 10.858339 14.517635 8.492795 9.728865 48 H 7.108248 9.844825 12.365996 6.147544 8.025258 6 7 8 9 10 6 N 0.000000 7 N 5.130113 0.000000 8 N 6.979215 2.254868 0.000000 9 N 7.612355 10.696599 12.765626 0.000000 10 C 3.202977 2.980885 4.424437 10.333167 0.000000 11 C 2.491286 4.471440 5.864801 10.045673 1.558408 12 C 3.549753 2.430123 3.603348 10.350985 1.548992 13 C 4.651900 3.361527 4.203876 11.779353 1.536050 14 C 3.034327 5.406939 6.926654 10.127129 2.553794 15 C 1.297330 4.929727 6.487230 8.869364 2.546894 16 C 5.509428 4.203865 4.388286 12.884970 2.574432 17 C 5.475262 3.645498 4.512862 12.166739 2.548317 18 C 1.379259 6.026901 7.801334 6.864880 4.410824 19 C 6.842248 5.098264 4.859228 14.183394 3.864303 20 C 6.814787 4.635639 4.971064 13.523012 3.842585 21 C 6.047909 2.199924 1.323509 12.298171 3.534284 22 C 2.314098 6.502383 7.983770 7.766435 4.791484 23 C 7.380433 5.253213 5.112783 14.448942 4.328527 24 C 2.458091 6.738193 8.668083 5.389381 5.515339 25 C 6.440418 1.321898 1.355345 11.801200 4.085182 26 C 3.736074 7.973138 9.818692 4.831774 6.818140 27 C 2.840822 6.461693 8.565447 4.832464 5.545958 28 C 4.873779 8.819632 10.744954 3.509284 7.911202 29 C 4.223470 7.475098 9.608590 3.509896 6.839984 30 C 5.069420 8.598522 10.650060 2.595189 7.921563 31 C 6.470580 9.729365 11.796551 1.159975 9.242983 32 H 3.327899 4.961077 5.978713 10.939887 2.140812 33 H 2.962049 2.720381 4.198860 9.365284 2.164534 34 H 3.988767 3.304966 3.917063 10.994647 2.197688 35 H 2.807782 5.334319 7.110976 9.345821 2.829744 36 H 4.068310 5.511999 6.831312 11.090508 2.771222 37 H 3.275082 6.411607 7.884091 10.194108 3.500362 38 H 3.769089 1.993305 4.083687 9.651135 1.934842 39 H 5.246092 3.542287 4.830480 11.462835 2.713053 40 H 7.577928 5.920558 5.385722 15.026485 4.725917 41 H 7.554196 5.219847 5.573695 13.929083 4.711309 42 H 6.373333 3.227707 2.152732 12.893729 3.925237 43 H 3.356641 7.350563 8.731009 7.731226 5.807685 44 H 7.162020 2.101083 2.150322 12.000369 4.924099 45 H 4.091230 8.429556 10.128305 5.633736 7.125531 46 H 2.471501 5.647362 7.817805 5.650245 4.743203 47 H 5.836575 9.800397 11.666087 3.491829 8.899151 48 H 4.855820 7.559968 9.747962 3.492562 7.152938 11 12 13 14 15 11 C 0.000000 12 C 2.549931 0.000000 13 C 2.526655 2.528370 0.000000 14 C 1.532131 3.910752 3.075959 0.000000 15 C 1.507494 2.899979 3.870699 2.495163 0.000000 16 C 3.167640 3.088186 1.393864 3.839754 4.492204 17 C 3.566169 3.639208 1.394850 3.627167 4.912027 18 C 3.672714 4.410211 5.889812 4.293106 2.217658 19 C 4.448149 4.387876 2.448928 4.862531 5.831781 20 C 4.743811 4.798776 2.438506 4.688565 6.167949 21 C 4.829847 2.528447 3.457120 6.033335 5.413368 22 C 3.915473 4.550141 6.181621 4.770475 2.436338 23 C 5.075310 5.073886 2.792578 5.194096 6.529076 24 C 4.940785 5.521677 7.020570 5.352326 3.585852 25 C 5.612538 3.475052 4.082762 6.531522 6.171771 26 C 6.160098 6.700858 8.326021 6.588656 4.722625 27 C 5.225088 5.708471 7.008150 5.440763 4.125955 28 C 7.353799 7.814318 9.423607 7.673949 5.972498 29 C 6.586453 6.978613 8.276507 6.708635 5.510674 30 C 7.537854 7.936073 9.402936 7.726952 6.302617 31 C 8.918535 9.259635 10.704615 9.040895 7.719731 32 H 1.093391 2.820845 2.634642 2.149548 2.110326 33 H 2.842389 1.091653 3.462446 4.183621 2.624189 34 H 2.746067 1.089000 2.863613 4.224542 3.070965 35 H 2.167389 4.190782 3.542191 1.090535 2.755123 36 H 2.171108 4.245646 2.704922 1.092562 3.447406 37 H 2.163691 4.705949 4.018359 1.092478 2.726280 38 H 3.224397 2.424162 2.713763 3.780120 3.754917 39 H 3.753137 3.880988 2.130297 3.631312 4.937846 40 H 5.161411 5.067895 3.424300 5.643712 6.474703 41 H 5.624611 5.706976 3.422503 5.390680 7.023480 42 H 4.987808 2.864162 3.753593 6.272508 5.567956 43 H 4.950355 5.420854 7.181184 5.813731 3.495985 44 H 6.467744 4.458155 4.880616 7.254845 7.021419 45 H 6.338933 6.918581 8.606958 6.862420 4.846302 46 H 4.581590 5.061631 6.146949 4.725395 3.725528 47 H 8.289338 8.739983 10.414951 8.630173 6.866247 48 H 7.053419 7.378334 8.512261 7.062728 6.143766 16 17 18 19 20 16 C 0.000000 17 C 2.369978 0.000000 18 C 6.630334 6.796259 0.000000 19 C 1.383844 2.782995 7.992024 0.000000 20 C 2.756145 1.390696 8.135093 2.424579 0.000000 21 C 3.511355 4.149227 6.837415 4.231465 4.782522 22 C 6.655257 7.280140 1.367517 8.010564 8.550226 23 C 2.364947 2.384116 8.634973 1.385990 1.384982 24 C 7.900147 7.769248 1.475719 9.253657 9.142091 25 C 4.682739 4.174474 7.311190 5.294460 4.837208 26 C 9.123710 9.133770 2.510087 10.488998 10.501038 27 C 8.073072 7.528454 2.483913 9.379533 8.906582 28 C 10.312829 10.122391 3.780534 11.670823 11.502534 29 C 9.391725 8.693894 3.763550 10.679982 10.060383 30 C 10.434282 9.927403 4.269727 11.759025 11.304666 31 C 11.781948 11.146743 5.704918 13.091680 12.513546 32 H 2.752111 3.849792 4.310149 3.981758 4.819986 33 H 4.138158 4.472647 3.618232 5.461357 5.724687 34 H 2.923909 4.160975 4.696493 4.203228 5.158751 35 H 4.566064 3.833638 4.109407 5.587910 4.990113 36 H 3.378125 3.004815 5.356324 4.164798 3.854049 37 H 4.559108 4.630397 4.321781 5.527252 5.584289 38 H 3.997206 2.873073 4.912858 5.045314 4.187293 39 H 3.350679 1.082982 6.586668 3.865940 2.145469 40 H 2.151604 3.865379 8.647257 1.082438 3.409877 41 H 3.839187 2.163313 8.901537 3.399792 1.083114 42 H 3.412902 4.635774 7.088299 4.060293 5.149690 43 H 7.572475 8.317251 2.212315 8.917511 9.574476 44 H 5.567070 4.713353 8.037551 6.062164 5.267244 45 H 9.261779 9.534967 2.740414 10.627677 10.875079 46 H 7.295990 6.557545 2.672958 8.560271 7.927302 47 H 11.252270 11.157453 4.654932 12.617928 12.535322 48 H 9.717003 8.764570 4.630730 10.951405 10.098738 21 22 23 24 25 21 C 0.000000 22 C 6.886243 0.000000 23 C 4.795075 8.843825 0.000000 24 C 7.841015 2.538018 9.783027 0.000000 25 C 2.091124 7.715675 5.337949 8.014974 0.000000 26 C 8.965881 3.031772 11.090285 1.400505 9.217394 27 C 7.910510 3.763584 9.720983 1.400254 7.722674 28 C 9.996174 4.411919 12.188696 2.421689 10.036207 29 C 9.057980 4.946615 10.951237 2.421957 8.677587 30 C 10.038635 5.208209 12.127080 2.794194 9.792392 31 C 11.270521 6.619456 13.398730 4.229407 10.872838 32 H 4.832796 4.221276 4.845888 5.693940 5.970401 33 H 3.238934 3.841045 6.110926 4.615349 3.884441 34 H 2.644584 4.517184 5.147472 5.954811 4.136127 35 H 6.343676 4.880067 5.736243 4.917645 6.513808 36 H 6.020815 5.791782 4.338124 6.412832 6.495885 37 H 6.910930 4.657172 5.955822 5.393394 7.552152 38 H 3.705602 5.656320 5.087639 5.588091 3.185589 39 H 4.599195 7.260880 3.369257 7.389001 4.186515 40 H 4.721024 8.515877 2.161337 9.973391 6.024135 41 H 5.587722 9.419995 2.144192 9.811455 5.312149 42 H 1.080325 6.933250 4.877636 8.211054 3.150494 43 H 7.625123 1.079879 9.814040 2.942824 8.520224 44 H 3.135360 8.553161 5.900921 8.605536 1.080399 45 H 9.181209 2.744699 11.344079 2.162160 9.657503 46 H 7.221557 4.025406 8.806561 2.146484 6.914660 47 H 10.895950 5.075169 13.184299 3.404381 10.998357 48 H 9.325883 5.884932 11.092428 3.404947 8.707563 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385528 2.788408 0.000000 29 C 2.788707 1.385936 2.426151 0.000000 30 C 2.408169 2.407902 1.399882 1.399318 0.000000 31 C 3.720011 3.720388 2.453946 2.454222 1.435214 32 H 6.804142 6.148734 8.073900 7.527200 8.390843 33 H 5.755166 4.826258 6.829567 6.064574 6.962942 34 H 7.020618 6.360325 8.227798 7.670249 8.514680 35 H 6.211978 4.760302 7.163057 5.940872 7.047490 36 H 7.669898 6.421445 8.738634 7.660037 8.735541 37 H 6.493248 5.653414 7.607425 6.900097 7.786077 38 H 6.947278 5.177096 7.788672 6.253122 7.488226 39 H 8.782017 6.970219 9.662896 8.043012 9.335586 40 H 11.150729 10.206819 12.381280 11.534517 12.558162 41 H 11.193209 9.448527 12.121963 10.523724 11.818699 42 H 9.267569 8.446613 10.380091 9.651732 10.555303 43 H 2.929622 4.299608 4.258214 5.300375 5.283320 44 H 9.811676 8.162763 10.523213 8.998586 10.152572 45 H 1.084266 3.402074 2.131774 3.872811 3.385121 46 H 3.392198 1.083466 3.871818 2.146174 3.393423 47 H 2.146819 3.872355 1.083964 3.408080 2.157527 48 H 3.872764 2.147737 3.408053 1.084064 2.156755 31 32 33 34 35 31 C 0.000000 32 H 9.797512 0.000000 33 H 8.277246 3.312126 0.000000 34 H 9.878956 2.593710 1.778305 0.000000 35 H 8.296789 3.058471 4.282415 4.730410 0.000000 36 H 10.023134 2.492851 4.743562 4.531029 1.775912 37 H 9.104933 2.474535 4.897802 4.856479 1.774442 38 H 8.655105 4.034835 2.572080 3.479082 3.480747 39 H 10.485974 4.305232 4.508740 4.617980 3.518332 40 H 13.917520 4.512295 6.141452 4.678508 6.463888 41 H 12.964033 5.795708 6.571966 6.158718 5.545548 42 H 11.835450 4.756355 3.632007 2.540600 6.742457 43 H 6.623294 5.156657 4.671607 5.291503 5.938144 44 H 11.137839 6.907438 4.774704 5.187786 7.120800 45 H 4.583653 6.828862 6.009918 7.073403 6.644802 46 H 4.597555 5.588701 4.281685 5.825737 3.957781 47 H 2.675647 8.947995 7.744083 9.085725 8.163454 48 H 2.675794 8.059149 6.515541 8.173606 6.185716 36 37 38 39 40 36 H 0.000000 37 H 1.772392 0.000000 38 H 3.979171 4.815246 0.000000 39 H 3.149207 4.688827 2.394659 0.000000 40 H 4.973369 6.181607 6.022654 4.948301 0.000000 41 H 4.518132 6.284911 4.734482 2.494127 4.297948 42 H 6.247077 7.043193 4.522805 5.256971 4.318201 43 H 6.830399 5.623782 6.644869 8.318797 9.355512 44 H 7.183466 8.308339 3.709434 4.561214 6.822709 45 H 7.950450 6.656627 7.499299 9.293838 11.201655 46 H 5.629068 5.097893 4.218843 5.943283 9.439848 47 H 9.706943 8.493853 8.834863 10.723772 13.291138 48 H 7.929896 7.347233 6.308577 8.008254 11.863212 41 42 43 44 45 41 H 0.000000 42 H 6.045529 0.000000 43 H 10.463238 7.604094 0.000000 44 H 5.542721 4.166394 9.360715 0.000000 45 H 11.636832 9.360939 2.295123 10.333478 0.000000 46 H 8.425286 7.826889 4.766097 7.324728 4.294800 47 H 13.175039 11.233255 4.715051 11.495577 2.454967 48 H 10.459244 10.013236 6.316371 8.905403 4.956837 46 47 48 46 H 0.000000 47 H 4.955770 0.000000 48 H 2.478377 4.303046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833393 0.0627259 0.0596727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9898565574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9477387099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000002 0.000029 -0.000010 Rot= 1.000000 0.000013 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1628 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2775 2499. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558399 A.U. after 6 cycles NFock= 6 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 -0.000004167 -0.000005089 -0.000012477 2 9 0.000002373 -0.000002749 0.000000321 3 9 -0.000008727 0.000001146 -0.000001856 4 8 -0.000004567 0.000006638 -0.000004601 5 7 0.000005962 0.000012996 0.000031625 6 7 0.000000900 -0.000008812 0.000006499 7 7 -0.000003949 -0.000003088 -0.000005992 8 7 0.000014762 -0.000004306 0.000003721 9 7 -0.000012090 -0.000014545 0.000001455 10 6 -0.000003424 -0.000009346 0.000011009 11 6 0.000000971 0.000009139 -0.000005291 12 6 -0.000004622 -0.000005848 -0.000010192 13 6 -0.000001643 0.000001403 -0.000007051 14 6 -0.000001763 0.000001201 -0.000004967 15 6 0.000005016 0.000002149 0.000006456 16 6 0.000011601 0.000001177 0.000006206 17 6 0.000002788 0.000005039 0.000001618 18 6 -0.000001904 0.000001359 -0.000003180 19 6 -0.000013656 -0.000000001 -0.000011448 20 6 -0.000004961 0.000000532 0.000001236 21 6 -0.000009011 -0.000020822 -0.000012407 22 6 0.000003998 -0.000001811 0.000000790 23 6 0.000015620 0.000002768 0.000008375 24 6 0.000003975 -0.000002943 -0.000003093 25 6 -0.000002896 0.000006217 0.000006531 26 6 0.000001248 0.000002605 -0.000009772 27 6 -0.000001830 0.000004127 0.000001830 28 6 -0.000012470 -0.000002905 -0.000006577 29 6 0.000003378 -0.000004093 0.000007275 30 6 -0.000000685 -0.000010150 -0.000002842 31 6 0.000016211 0.000031766 -0.000002653 32 1 0.000000255 -0.000006730 0.000002859 33 1 0.000001832 -0.000001588 -0.000001736 34 1 -0.000001115 -0.000000015 0.000002772 35 1 -0.000001815 0.000001729 0.000000178 36 1 -0.000002618 0.000000979 -0.000004226 37 1 0.000000806 -0.000000349 -0.000006202 38 1 0.000004885 0.000004240 0.000001213 39 1 -0.000000130 0.000003005 0.000001751 40 1 0.000003011 -0.000001219 0.000001104 41 1 -0.000000477 0.000004414 0.000002011 42 1 -0.000001478 0.000003082 0.000007435 43 1 0.000002278 -0.000002341 -0.000003404 44 1 -0.000001777 0.000003309 0.000007009 45 1 -0.000000340 -0.000005693 0.000002691 46 1 -0.000001789 0.000001290 -0.000001501 47 1 0.000002236 -0.000001895 -0.000001124 48 1 -0.000000203 0.000004027 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031766 RMS 0.000006969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022467 RMS 0.000003457 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= -1.30D-08 DEPred=-2.14D-08 R= 6.08D-01 Trust test= 6.08D-01 RLast= 2.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00118 0.00324 0.00523 0.00627 0.00717 Eigenvalues --- 0.00754 0.00947 0.01278 0.01489 0.01631 Eigenvalues --- 0.01736 0.01784 0.01835 0.02016 0.02095 Eigenvalues --- 0.02100 0.02152 0.02159 0.02178 0.02189 Eigenvalues --- 0.02194 0.02206 0.02214 0.02218 0.02220 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02419 0.02476 0.02501 0.02593 0.02725 Eigenvalues --- 0.03784 0.03970 0.04914 0.05095 0.05455 Eigenvalues --- 0.05613 0.05687 0.05853 0.06038 0.06582 Eigenvalues --- 0.07277 0.07814 0.08305 0.09286 0.12750 Eigenvalues --- 0.14716 0.15751 0.15933 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16036 0.16079 0.16139 0.16339 0.17134 Eigenvalues --- 0.17598 0.19203 0.20757 0.21980 0.22332 Eigenvalues --- 0.22786 0.23358 0.23583 0.23780 0.24124 Eigenvalues --- 0.24295 0.24618 0.24825 0.24977 0.25001 Eigenvalues --- 0.25069 0.25208 0.25842 0.25914 0.26940 Eigenvalues --- 0.27581 0.28893 0.29075 0.29566 0.30483 Eigenvalues --- 0.31412 0.32594 0.33079 0.33964 0.34511 Eigenvalues --- 0.34537 0.34635 0.34657 0.34965 0.35108 Eigenvalues --- 0.35480 0.35489 0.35496 0.35594 0.35654 Eigenvalues --- 0.35721 0.35758 0.35979 0.35996 0.36052 Eigenvalues --- 0.36819 0.39438 0.40575 0.41962 0.42619 Eigenvalues --- 0.43065 0.43675 0.45145 0.46090 0.46377 Eigenvalues --- 0.46682 0.46811 0.47584 0.47665 0.47801 Eigenvalues --- 0.48359 0.48981 0.49091 0.49640 0.52656 Eigenvalues --- 0.53181 0.53807 0.55121 0.56771 0.61343 Eigenvalues --- 0.62500 0.65857 1.29836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.58703054D-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: 1.41827 -0.45426 0.03599 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028041 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 3.29791 -0.00001 0.00001 -0.00001 0.00001 3.29792 R2 3.24208 0.00000 -0.00001 0.00000 -0.00000 3.24207 R3 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R4 2.53411 0.00001 0.00000 0.00001 0.00001 2.53412 R5 2.65810 0.00001 -0.00001 0.00001 0.00000 2.65810 R6 1.83767 0.00000 -0.00000 0.00000 -0.00000 1.83767 R7 2.55759 0.00001 -0.00001 0.00000 -0.00000 2.55758 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53328 -0.00001 -0.00000 -0.00000 -0.00001 2.53328 R10 2.45160 -0.00001 -0.00000 -0.00001 -0.00001 2.45159 R11 2.60642 -0.00000 0.00001 -0.00000 0.00001 2.60643 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49802 R13 2.50107 -0.00000 0.00001 -0.00000 0.00000 2.50107 R14 2.56123 -0.00001 0.00001 -0.00001 0.00000 2.56123 R15 2.19203 -0.00002 0.00000 -0.00001 -0.00000 2.19203 R16 2.94496 0.00000 -0.00000 -0.00000 -0.00000 2.94496 R17 2.92717 -0.00001 -0.00000 -0.00001 -0.00001 2.92716 R18 2.90271 -0.00001 -0.00000 -0.00002 -0.00002 2.90270 R19 2.89531 0.00000 -0.00001 0.00000 -0.00000 2.89531 R20 2.84875 0.00000 -0.00000 0.00000 0.00000 2.84875 R21 2.06621 0.00001 0.00000 0.00001 0.00001 2.06622 R22 2.06292 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63402 -0.00000 -0.00001 -0.00001 -0.00002 2.63400 R25 2.63588 -0.00000 0.00001 0.00000 0.00001 2.63590 R26 2.06081 -0.00000 0.00000 -0.00000 -0.00000 2.06081 R27 2.06464 0.00000 0.00000 0.00000 0.00001 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61509 0.00001 0.00001 0.00001 0.00002 2.61510 R30 2.62804 0.00000 -0.00001 -0.00000 -0.00001 2.62803 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58423 -0.00000 -0.00001 -0.00000 -0.00001 2.58422 R33 2.78871 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61914 -0.00001 -0.00001 -0.00001 -0.00002 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61724 -0.00000 0.00001 0.00000 0.00001 2.61725 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64657 -0.00001 -0.00000 -0.00000 -0.00001 2.64656 R41 2.64610 -0.00000 -0.00001 -0.00000 -0.00001 2.64609 R42 2.04166 0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61827 -0.00000 0.00001 -0.00000 0.00000 2.61827 R44 2.04897 0.00001 0.00000 0.00001 0.00001 2.04897 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04745 0.00000 0.00000 0.00000 0.00001 2.04746 R47 2.64539 -0.00000 -0.00001 -0.00000 -0.00001 2.64538 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 0.00000 2.64433 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71216 0.00001 0.00000 0.00001 0.00001 2.71217 A1 1.56189 0.00000 -0.00000 0.00000 -0.00000 1.56189 A2 1.87498 0.00001 0.00001 0.00003 0.00004 1.87503 A3 2.09754 -0.00001 -0.00001 -0.00003 -0.00004 2.09750 A4 1.91101 -0.00000 0.00001 -0.00001 0.00000 1.91101 A5 2.26777 0.00001 0.00001 0.00001 0.00002 2.26779 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 -0.00000 -0.00000 1.79211 A8 1.79115 0.00001 -0.00000 -0.00000 -0.00001 1.79114 A9 1.87556 0.00000 -0.00000 0.00001 0.00001 1.87557 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92933 0.00000 0.00000 0.00001 0.00001 1.92934 A12 1.92491 0.00001 -0.00001 0.00001 -0.00000 1.92491 A13 1.91064 -0.00000 -0.00001 -0.00001 -0.00002 1.91063 A14 1.92127 -0.00000 0.00001 -0.00003 -0.00002 1.92124 A15 1.94506 -0.00001 0.00001 -0.00002 -0.00001 1.94505 A16 1.96060 0.00000 -0.00000 0.00001 0.00001 1.96061 A17 1.85604 0.00000 -0.00000 0.00001 0.00001 1.85605 A18 1.92585 0.00000 -0.00001 0.00001 0.00001 1.92586 A19 1.89825 -0.00000 -0.00000 -0.00001 -0.00001 1.89824 A20 1.87437 -0.00000 0.00001 -0.00001 -0.00001 1.87436 A21 1.93212 -0.00001 0.00001 -0.00001 -0.00000 1.93211 A22 1.89688 0.00000 -0.00001 0.00000 -0.00001 1.89687 A23 1.87805 -0.00000 0.00000 -0.00001 -0.00000 1.87804 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94862 0.00000 -0.00000 0.00001 0.00001 1.94862 A26 1.90716 0.00000 -0.00000 0.00001 0.00001 1.90716 A27 2.14486 -0.00001 0.00002 -0.00003 -0.00001 2.14485 A28 2.10692 0.00001 -0.00001 0.00002 0.00001 2.10693 A29 2.03139 0.00000 -0.00001 0.00001 -0.00000 2.03139 A30 1.92559 -0.00000 0.00000 -0.00000 0.00000 1.92559 A31 1.92863 0.00000 0.00001 0.00000 0.00001 1.92864 A32 1.91848 0.00000 0.00000 0.00001 0.00001 1.91850 A33 1.90023 0.00000 -0.00001 -0.00000 -0.00001 1.90022 A34 1.89802 -0.00000 -0.00001 -0.00001 -0.00001 1.89801 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89222 A36 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0.00000 -0.00001 0.00000 -0.00001 3.14071 D97 3.13967 -0.00000 -0.00000 0.00001 0.00001 3.13968 D98 -0.00229 -0.00000 0.00001 0.00000 0.00001 -0.00229 D99 -0.00225 0.00000 -0.00000 0.00001 0.00001 -0.00224 D100 3.13897 0.00000 0.00000 0.00000 0.00001 3.13898 D101 -3.13067 0.00000 0.00000 0.00001 0.00002 -3.13066 D102 0.02403 0.00000 0.00001 0.00001 0.00002 0.02406 D103 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11914 -0.00000 0.00001 -0.00000 0.00001 -3.11914 D105 3.13282 -0.00000 -0.00000 -0.00001 -0.00001 3.13281 D106 -0.00628 -0.00000 -0.00000 -0.00001 -0.00001 -0.00629 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13686 0.00000 0.00000 0.00000 0.00000 3.13687 D109 -0.00521 0.00000 -0.00001 0.00001 0.00000 -0.00520 D110 -3.14010 -0.00000 0.00000 -0.00001 -0.00000 -3.14010 D111 3.12348 0.00000 -0.00002 0.00001 -0.00001 3.12347 D112 -0.01141 -0.00000 -0.00001 -0.00001 -0.00001 -0.01142 D113 0.00102 -0.00000 0.00000 -0.00001 -0.00001 0.00101 D114 -3.13861 0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.14009 -0.00000 0.00000 -0.00001 -0.00001 3.14008 D116 0.00046 0.00000 -0.00000 0.00001 0.00001 0.00047 D117 -0.00114 -0.00000 0.00002 -0.00002 -0.00001 -0.00114 D118 -3.13987 -0.00000 0.00003 -0.00003 -0.00001 -3.13988 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00497 -0.00000 0.00001 -0.00001 0.00000 -0.00497 D121 0.00322 0.00000 -0.00001 0.00002 0.00001 0.00323 D122 -3.14123 0.00000 -0.00002 0.00003 0.00001 -3.14123 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00001 -3.14034 D124 -0.00159 0.00000 -0.00002 0.00001 -0.00001 -0.00160 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001414 0.000006 NO RMS Displacement 0.000280 0.000004 NO Predicted change in Energy=-1.292421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762527 -1.702618 2.595930 2 9 0 -3.549977 -0.996645 1.767193 3 9 0 -6.991916 -0.956819 -1.398598 4 8 0 -0.814874 0.235938 -1.266363 5 7 0 -2.118252 2.018932 0.700713 6 7 0 1.555436 -1.053011 0.249944 7 7 0 -1.848686 2.725650 -0.421613 8 7 0 -3.657405 3.572511 0.625195 9 7 0 8.632218 0.991623 -1.670142 10 6 0 -1.513970 -0.222547 -0.135167 11 6 0 -0.878904 -1.581284 0.288099 12 6 0 -1.366174 0.817265 1.003385 13 6 0 -2.998740 -0.432891 -0.467782 14 6 0 -0.818722 -2.561830 -0.887625 15 6 0 0.489146 -1.409095 0.897468 16 6 0 -3.943190 -0.804428 0.487622 17 6 0 -3.470786 -0.248942 -1.767382 18 6 0 2.658560 -0.984696 1.075062 19 6 0 -5.286319 -0.986699 0.208637 20 6 0 -4.809954 -0.421301 -2.100469 21 6 0 -3.202245 2.529879 1.301527 22 6 0 2.416937 -1.301234 2.383310 23 6 0 -5.695520 -0.787268 -1.100454 24 6 0 3.953542 -0.574058 0.498756 25 6 0 -2.798703 3.644822 -0.420925 26 6 0 5.151677 -0.725504 1.207935 27 6 0 3.989844 -0.017900 -0.785796 28 6 0 6.356974 -0.322449 0.656119 29 6 0 5.189770 0.386653 -1.349121 30 6 0 6.378969 0.236786 -0.627012 31 6 0 7.625079 0.653994 -1.204079 32 1 0 -1.530714 -1.998161 1.060674 33 1 0 -0.311878 1.081144 1.106027 34 1 0 -1.733546 0.429028 1.952191 35 1 0 -0.159688 -2.178430 -1.667332 36 1 0 -1.814692 -2.714340 -1.310097 37 1 0 -0.436343 -3.527213 -0.548017 38 1 0 -1.012119 1.182879 -1.366689 39 1 0 -2.757722 0.030649 -2.533027 40 1 0 -5.983383 -1.271902 0.986089 41 1 0 -5.163810 -0.276079 -3.113796 42 1 0 -3.611115 2.120538 2.213869 43 1 0 3.101771 -1.308236 3.218232 44 1 0 -2.866722 4.391002 -1.199289 45 1 0 5.152257 -1.172555 2.195756 46 1 0 3.063515 0.095221 -1.336272 47 1 0 7.280018 -0.444477 1.211166 48 1 0 5.209428 0.818918 -2.343079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447796 0.000000 3 F 8.754647 4.676618 0.000000 4 O 4.600380 4.266440 6.292536 0.000000 5 N 5.073526 3.504415 6.083979 2.957575 0.000000 6 N 2.560145 5.326393 8.705410 3.094986 4.809990 7 N 5.961002 4.641201 6.400617 2.825072 1.353415 8 N 7.158671 4.710933 5.977419 4.773960 2.188219 9 N 9.348280 12.813054 15.747499 9.485865 11.056623 10 C 3.851225 2.891977 5.669507 1.406609 2.467404 11 C 2.834625 3.108722 6.372112 2.392227 3.829854 12 C 3.662973 2.939842 6.369134 2.406995 1.449564 13 C 5.014545 2.369977 4.133566 2.419574 2.855184 14 C 3.920937 4.117963 6.398865 2.823290 5.019460 15 C 1.745183 4.152234 7.838543 3.014757 4.311450 16 C 5.234069 1.352356 3.588284 3.734325 3.368555 17 C 6.250808 3.613661 3.610463 2.745906 3.614428 18 C 2.534441 6.247009 9.962503 4.363137 5.655073 19 C 6.542189 2.333254 2.343749 4.864595 4.394610 20 C 7.399357 4.108208 2.353797 4.133808 4.587659 21 C 5.942131 3.574093 5.814581 4.189960 1.340554 22 C 1.715631 6.006367 10.146328 5.111518 5.867076 23 C 7.497165 3.587561 1.341000 4.989507 4.890379 24 C 3.981753 7.621700 11.115282 5.148740 6.605381 25 C 7.097808 5.186086 6.301903 4.033712 2.089163 26 C 4.705945 8.723822 12.422334 6.530410 7.787238 27 C 4.968895 8.020261 11.038847 4.835358 6.608118 28 C 6.079931 9.991832 13.520989 7.446014 8.792810 29 C 6.287206 9.381264 12.255646 6.007105 7.763591 30 C 6.759664 10.287737 13.446211 7.222197 8.783032 31 C 8.190745 11.680537 14.706770 8.450529 10.021167 32 H 2.775483 2.362124 6.079238 3.304350 4.075759 33 H 3.335188 3.903797 7.419525 2.568192 2.075262 34 H 3.344950 2.316504 6.387395 3.352660 2.059609 35 H 4.387742 4.968565 6.945782 2.533618 5.202063 36 H 4.787764 3.928283 5.468122 3.115396 5.151637 37 H 3.827641 4.632353 7.092669 3.849755 5.928564 38 H 5.213233 4.583914 6.351165 0.972455 2.489310 39 H 6.457752 4.491647 4.493375 2.328356 3.849580 40 H 6.948697 2.570477 2.608284 5.836146 5.084315 41 H 8.352092 5.191120 2.597553 4.752727 5.393790 42 H 5.821617 3.149617 5.826651 4.845894 2.128052 43 H 2.452521 6.815303 11.105005 6.151111 6.682559 44 H 8.044087 6.188182 6.756933 4.634559 3.130005 45 H 4.439689 8.714556 12.666762 7.041077 8.079668 46 H 4.897855 7.386606 10.110508 3.881570 5.890729 47 H 6.780721 10.858308 14.517626 8.492843 9.729153 48 H 7.108226 9.844683 12.366005 6.147470 8.024936 6 7 8 9 10 6 N 0.000000 7 N 5.130040 0.000000 8 N 6.979252 2.254871 0.000000 9 N 7.612365 10.696495 12.765750 0.000000 10 C 3.203003 2.980931 4.424356 10.333222 0.000000 11 C 2.491293 4.471448 5.864750 10.045696 1.558405 12 C 3.549846 2.430097 3.603352 10.351135 1.548984 13 C 4.651902 3.361716 4.203770 11.779393 1.536041 14 C 3.034341 5.406981 6.926535 10.127172 2.553783 15 C 1.297327 4.929659 6.487249 8.869368 2.546900 16 C 5.509370 4.204177 4.388415 12.884976 2.574405 17 C 5.475312 3.645614 4.512511 12.166806 2.548324 18 C 1.379265 6.026771 7.801406 6.864879 4.410842 19 C 6.842200 5.098634 4.859349 14.183414 3.864291 20 C 6.814814 4.635835 4.970729 13.523073 3.842581 21 C 6.048012 2.199922 1.323509 12.298437 3.534150 22 C 2.314098 6.502225 7.983858 7.766426 4.791484 23 C 7.380417 5.253528 5.112676 14.448981 4.328516 24 C 2.458092 6.738026 8.668133 5.389386 5.515351 25 C 6.440359 1.321897 1.355347 11.801100 4.085186 26 C 3.736035 7.973141 9.818984 4.831772 6.818191 27 C 2.840872 6.461278 8.565182 4.832478 5.545914 28 C 4.873753 8.819595 10.745205 3.509275 7.911249 29 C 4.223509 7.474694 9.608336 3.509913 6.839952 30 C 5.069428 8.598309 10.650064 2.595194 7.921576 31 C 6.470596 9.729143 11.796542 1.159973 9.243003 32 H 3.327899 4.961116 5.978699 10.939897 2.140823 33 H 2.962153 2.720269 4.198888 9.365468 2.164532 34 H 3.988920 3.304947 3.917095 10.994856 2.197687 35 H 2.807876 5.334279 7.110768 9.345954 2.829679 36 H 4.068354 5.512173 6.831211 11.090614 2.771268 37 H 3.274997 6.411629 7.884019 10.194010 3.500363 38 H 3.768957 1.993277 4.083562 9.651005 1.934870 39 H 5.246197 3.542237 4.829967 11.462931 2.713073 40 H 7.577836 5.920960 5.385978 15.026473 4.725888 41 H 7.554246 5.219988 5.573235 13.929163 4.711309 42 H 6.373512 3.227705 2.152732 12.894153 3.925052 43 H 3.356639 7.350356 8.731093 7.731196 5.807673 44 H 7.161915 2.101089 2.150314 12.000129 4.924137 45 H 4.091161 8.429698 10.128793 5.633734 7.125608 46 H 2.471603 5.646723 7.817267 5.650261 4.743100 47 H 5.836532 9.800454 11.666480 3.491814 8.899218 48 H 4.855878 7.559406 9.747494 3.492587 7.152873 11 12 13 14 15 11 C 0.000000 12 C 2.549921 0.000000 13 C 2.526631 2.528338 0.000000 14 C 1.532130 3.910742 3.075895 0.000000 15 C 1.507494 2.900018 3.870688 2.495170 0.000000 16 C 3.167516 3.088188 1.393851 3.839540 4.492125 17 C 3.566229 3.639139 1.394857 3.627240 4.912071 18 C 3.672721 4.410293 5.889814 4.293132 2.217660 19 C 4.448050 4.387874 2.448930 4.862330 5.831714 20 C 4.743835 4.798706 2.438503 4.688581 6.167967 21 C 4.829763 2.528457 3.456859 6.033165 5.413422 22 C 3.915470 4.550183 6.181611 4.770494 2.436338 23 C 5.075266 5.073845 2.792576 5.193989 6.529046 24 C 4.940791 5.521757 7.020566 5.352363 3.585847 25 C 5.612533 3.475036 4.082885 6.531513 6.171724 26 C 6.160062 6.701072 8.326041 6.588561 4.722593 27 C 5.225144 5.708379 7.008114 5.440979 4.125977 28 C 7.353777 7.814509 9.423626 7.673890 5.972475 29 C 6.586507 6.978547 8.276480 6.708838 5.510694 30 C 7.537873 7.936144 9.402938 7.727026 6.302617 31 C 8.918565 9.259708 10.704624 9.040987 7.719740 32 H 1.093396 2.820812 2.634644 2.149541 2.110324 33 H 2.842366 1.091654 3.462427 4.183635 2.624200 34 H 2.746082 1.089001 2.863545 4.224534 3.071073 35 H 2.167387 4.190766 3.542040 1.090534 2.755188 36 H 2.171116 4.245656 2.704898 1.092565 3.447416 37 H 2.163699 4.705945 4.018352 1.092479 2.726240 38 H 3.224386 2.424104 2.713929 3.780179 3.754801 39 H 3.753271 3.880899 2.130305 3.631532 4.937946 40 H 5.161260 5.067892 3.424291 5.643442 6.474588 41 H 5.624666 5.706892 3.422500 5.390759 7.023522 42 H 4.987689 2.864184 3.753165 6.272264 5.568065 43 H 4.950354 5.420870 7.181167 5.813762 3.495988 44 H 6.467761 4.458140 4.880827 7.254882 7.021350 45 H 6.338858 6.918892 8.606991 6.862209 4.846247 46 H 4.581694 5.061372 6.146879 4.725777 3.725579 47 H 8.289294 8.740240 10.414983 8.630046 6.866210 48 H 7.053500 7.378168 8.512214 7.063030 6.143798 16 17 18 19 20 16 C 0.000000 17 C 2.369972 0.000000 18 C 6.630285 6.796301 0.000000 19 C 1.383854 2.783001 7.991983 0.000000 20 C 2.756136 1.390692 8.135117 2.424577 0.000000 21 C 3.511274 4.148754 6.837584 4.231323 4.782026 22 C 6.655198 7.280168 1.367513 8.010511 8.550235 23 C 2.364940 2.384120 8.634958 1.385979 1.384987 24 C 7.900098 7.769281 1.475713 9.253619 9.142109 25 C 4.683068 4.174451 7.311097 5.294862 4.837288 26 C 9.123688 9.133811 2.510073 10.488974 10.501056 27 C 8.072994 7.528472 2.483909 9.379481 8.906601 28 C 10.312810 10.122432 3.780522 11.670806 11.502557 29 C 9.391659 8.693916 3.763547 10.679941 10.060408 30 C 10.434246 9.927439 4.269721 11.759003 11.304696 31 C 11.781922 11.146786 5.704919 13.091670 12.513585 32 H 2.751986 3.849876 4.310143 3.981657 4.820034 33 H 4.138143 4.472618 3.618309 5.461350 5.724653 34 H 2.923850 4.160873 4.696655 4.203148 5.158624 35 H 4.565807 3.833576 4.109532 5.587649 4.989998 36 H 3.377878 3.004987 5.356364 4.164551 3.854129 37 H 4.558956 4.630525 4.321713 5.527115 5.584378 38 H 3.997378 2.873275 4.912679 5.045543 4.187526 39 H 3.350672 1.082979 6.586756 3.865944 2.145465 40 H 2.151602 3.865383 8.647172 1.082437 3.409883 41 H 3.839176 2.163307 8.901581 3.399787 1.083113 42 H 3.412569 4.635136 7.088595 4.059825 5.148949 43 H 7.572419 8.317269 2.212304 8.917460 9.574478 44 H 5.567489 4.713460 8.037384 6.062703 5.267498 45 H 9.261770 9.535009 2.740395 10.627654 10.875090 46 H 7.295880 6.557545 2.672965 8.560200 7.927314 47 H 11.252265 11.157498 4.654915 12.617919 12.535346 48 H 9.716920 8.764581 4.630728 10.951356 10.098763 21 22 23 24 25 21 C 0.000000 22 C 6.886428 0.000000 23 C 4.794727 8.843797 0.000000 24 C 7.841183 2.538008 9.783012 0.000000 25 C 2.091120 7.715576 5.338233 8.014834 0.000000 26 C 8.966286 3.031794 11.090273 1.400500 9.217455 27 C 7.910387 3.763537 9.720967 1.400251 7.722242 28 C 9.996548 4.411926 12.188692 2.421685 10.036218 29 C 9.057884 4.946575 10.951232 2.421957 8.677149 30 C 10.038784 5.208190 12.127082 2.794194 9.792182 31 C 11.270667 6.619442 13.398743 4.229414 10.872608 32 H 4.832719 4.221259 4.845859 5.693934 5.970443 33 H 3.239023 3.841043 6.110902 4.615439 3.884370 34 H 2.644620 4.517320 5.147354 5.954966 4.136130 35 H 6.343457 4.880182 5.736037 4.917784 6.513693 36 H 6.020608 5.791788 4.338016 6.412899 6.495987 37 H 6.910817 4.657131 5.955790 5.393324 7.552151 38 H 3.705460 5.656124 5.087888 5.587888 3.185517 39 H 4.598647 7.260950 3.369259 7.389076 4.186275 40 H 4.720993 8.515777 2.161342 9.973311 6.024620 41 H 5.587147 9.420024 2.144195 9.811494 5.312132 42 H 1.080326 6.933588 4.876968 8.211363 3.150491 43 H 7.625320 1.079880 9.814010 2.942801 8.520085 44 H 3.135352 8.552989 5.901385 8.605299 1.080399 45 H 9.181795 2.744760 11.344060 2.162158 9.657738 46 H 7.221170 4.025350 8.806537 2.146487 6.913981 47 H 10.896458 5.075185 13.184297 3.404374 10.998486 48 H 9.325598 5.884880 11.092422 3.404946 8.706926 26 27 28 29 30 26 C 0.000000 27 C 2.413612 0.000000 28 C 1.385530 2.788400 0.000000 29 C 2.788706 1.385937 2.426144 0.000000 30 C 2.408169 2.407903 1.399877 1.399319 0.000000 31 C 3.720020 3.720395 2.453950 2.454228 1.435221 32 H 6.804094 6.148776 8.073865 7.527241 8.390849 33 H 5.755415 4.826148 6.829793 6.064504 6.963031 34 H 7.020908 6.360307 8.228063 7.670252 8.514818 35 H 6.211985 4.760631 7.163098 5.941180 7.047664 36 H 7.669828 6.421707 8.738608 7.660299 8.735664 37 H 6.492989 5.653578 7.607208 6.900237 7.786039 38 H 6.947158 5.176769 7.788536 6.252817 7.488016 39 H 8.782094 6.970281 9.662971 8.043073 9.335658 40 H 11.150665 10.206730 12.381225 11.534442 12.558103 41 H 11.193240 9.448577 12.121999 10.523779 11.818750 42 H 9.268138 8.446625 10.380633 9.651779 10.555609 43 H 2.929673 4.299520 4.258232 5.300292 5.283277 44 H 9.811630 8.162223 10.523104 8.998018 10.152231 45 H 1.084271 3.402070 2.131784 3.872813 3.385127 46 H 3.392197 1.083469 3.871813 2.146173 3.393423 47 H 2.146817 3.872347 1.083964 3.408076 2.157524 48 H 3.872762 2.147739 3.408045 1.084064 2.156755 31 32 33 34 35 31 C 0.000000 32 H 9.797529 0.000000 33 H 8.277339 3.312059 0.000000 34 H 9.879094 2.593683 1.778310 0.000000 35 H 8.296977 3.058468 4.282465 4.730413 0.000000 36 H 10.023282 2.492812 4.743607 4.530990 1.775909 37 H 9.104913 2.474578 4.897786 4.856503 1.774435 38 H 8.654903 4.034854 2.571967 3.479039 3.480722 39 H 10.486049 4.305382 4.508704 4.617881 3.518415 40 H 13.917476 4.512125 6.141431 4.678422 6.463579 41 H 12.964094 5.795787 6.571925 6.158580 5.545487 42 H 11.835758 4.756218 3.632164 2.540659 6.742195 43 H 6.623254 5.156643 4.671568 5.291619 5.938273 44 H 11.137465 6.907514 4.774607 5.187789 7.120712 45 H 4.583667 6.828773 6.010277 7.073802 6.644696 46 H 4.597561 5.588787 4.281373 5.825565 3.958299 47 H 2.675652 8.947937 7.744382 9.086058 8.163429 48 H 2.675797 8.059217 6.515360 8.173508 6.186125 36 37 38 39 40 36 H 0.000000 37 H 1.772392 0.000000 38 H 3.979402 4.815258 0.000000 39 H 3.149576 4.689078 2.394809 0.000000 40 H 4.973035 6.181388 6.022871 4.948303 0.000000 41 H 4.518300 6.285065 4.734710 2.494119 4.297955 42 H 6.246720 7.043031 4.522652 5.256323 4.317841 43 H 6.830410 5.623766 6.644640 8.318849 9.355416 44 H 7.183657 8.308371 3.709397 4.561076 6.823338 45 H 7.950250 6.656212 7.499240 9.293915 11.201590 46 H 5.629496 5.098273 4.218379 5.943332 9.439743 47 H 9.706843 8.493539 8.834770 10.723850 13.291090 48 H 7.930273 7.347505 6.308205 8.008304 11.863132 41 42 43 44 45 41 H 0.000000 42 H 6.044720 0.000000 43 H 10.463257 7.604477 0.000000 44 H 5.542887 4.166386 9.360487 0.000000 45 H 11.636848 9.361702 2.295290 10.333611 0.000000 46 H 8.425339 7.826627 4.765990 7.323948 4.294801 47 H 13.175071 11.233943 4.715097 11.495585 2.454971 48 H 10.459306 10.013089 6.316263 8.904618 4.956839 46 47 48 46 H 0.000000 47 H 4.955765 0.000000 48 H 2.478374 4.303042 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833405 0.0627265 0.0596721 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9923575915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9502394915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000021 -0.000029 -0.000016 Rot= 1.000000 0.000011 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2407 1627. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3120 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558400 A.U. after 6 cycles NFock= 6 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 -0.000007027 0.000001995 -0.000011437 2 9 -0.000001083 -0.000002564 -0.000000828 3 9 -0.000004586 0.000001685 -0.000000047 4 8 -0.000002614 0.000003560 -0.000002457 5 7 0.000003904 -0.000000949 0.000020775 6 7 0.000004442 -0.000001272 0.000005981 7 7 0.000003470 0.000009887 0.000000706 8 7 0.000014900 -0.000009093 0.000001238 9 7 -0.000010357 0.000000079 0.000004046 10 6 -0.000002582 -0.000009626 0.000011185 11 6 0.000001643 0.000003449 -0.000004350 12 6 -0.000006563 -0.000003152 -0.000006777 13 6 -0.000001393 0.000003611 -0.000018100 14 6 -0.000000786 -0.000001035 -0.000008077 15 6 0.000003446 -0.000005493 0.000007680 16 6 0.000002900 -0.000001901 0.000011881 17 6 0.000003842 0.000005325 0.000006118 18 6 -0.000008585 0.000001511 -0.000007363 19 6 -0.000004150 0.000000473 -0.000003844 20 6 -0.000006196 0.000000445 0.000002759 21 6 -0.000002840 -0.000010915 -0.000000138 22 6 0.000007277 -0.000006816 0.000002752 23 6 0.000009968 0.000003432 -0.000000457 24 6 0.000004423 -0.000001076 -0.000001434 25 6 -0.000011332 0.000004710 0.000000563 26 6 0.000004246 0.000000873 -0.000007099 27 6 -0.000002293 0.000004104 -0.000004655 28 6 -0.000011052 -0.000002889 -0.000000462 29 6 0.000001713 -0.000002857 0.000008728 30 6 -0.000000260 0.000003186 -0.000003892 31 6 0.000012975 0.000003198 -0.000007176 32 1 0.000001776 -0.000003693 0.000000280 33 1 0.000000791 -0.000000560 -0.000000514 34 1 0.000000082 -0.000001655 0.000001946 35 1 -0.000001005 0.000002254 -0.000000231 36 1 -0.000001393 0.000002005 -0.000002873 37 1 -0.000000078 0.000000402 -0.000005379 38 1 0.000001271 0.000003346 0.000001757 39 1 0.000001854 0.000002648 0.000001214 40 1 0.000001189 -0.000001621 0.000000458 41 1 -0.000001207 0.000004366 0.000001470 42 1 -0.000001334 0.000003148 0.000007158 43 1 0.000002253 -0.000003386 -0.000003685 44 1 -0.000000496 0.000002927 0.000006003 45 1 -0.000000244 -0.000005234 0.000000143 46 1 -0.000000807 0.000000536 -0.000000246 47 1 0.000002408 -0.000001644 -0.000001570 48 1 -0.000000512 0.000004274 -0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020775 RMS 0.000005290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013845 RMS 0.000002581 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= -1.48D-08 DEPred=-1.29D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.41D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00315 0.00447 0.00538 0.00715 Eigenvalues --- 0.00756 0.00947 0.01287 0.01492 0.01617 Eigenvalues --- 0.01771 0.01795 0.01820 0.02064 0.02099 Eigenvalues --- 0.02102 0.02152 0.02159 0.02185 0.02190 Eigenvalues --- 0.02194 0.02206 0.02212 0.02218 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02297 Eigenvalues --- 0.02436 0.02501 0.02550 0.02639 0.02726 Eigenvalues --- 0.03818 0.04737 0.04907 0.05145 0.05511 Eigenvalues --- 0.05616 0.05685 0.05946 0.06447 0.06698 Eigenvalues --- 0.07257 0.07723 0.08418 0.09293 0.12758 Eigenvalues --- 0.14762 0.15853 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16052 0.16077 0.16157 0.16405 0.17105 Eigenvalues --- 0.17736 0.19129 0.20700 0.22022 0.22333 Eigenvalues --- 0.22786 0.23309 0.23655 0.23812 0.24156 Eigenvalues --- 0.24225 0.24563 0.24952 0.24977 0.25030 Eigenvalues --- 0.25184 0.25332 0.25865 0.26055 0.26956 Eigenvalues --- 0.27560 0.28963 0.29080 0.29577 0.30659 Eigenvalues --- 0.31455 0.32725 0.33208 0.33886 0.34506 Eigenvalues --- 0.34536 0.34582 0.34652 0.34903 0.35179 Eigenvalues --- 0.35479 0.35491 0.35528 0.35558 0.35641 Eigenvalues --- 0.35713 0.35808 0.35962 0.36010 0.36069 Eigenvalues --- 0.36404 0.39439 0.40340 0.41961 0.42613 Eigenvalues --- 0.43172 0.43593 0.45094 0.45995 0.46617 Eigenvalues --- 0.46784 0.47563 0.47615 0.47704 0.48094 Eigenvalues --- 0.48233 0.48778 0.49576 0.50240 0.52619 Eigenvalues --- 0.53264 0.54901 0.54984 0.56471 0.61009 Eigenvalues --- 0.62625 0.65362 1.29147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.24998804D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76625 -0.67590 -0.09035 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031002 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 3.29792 -0.00001 0.00001 -0.00002 -0.00001 3.29791 R2 3.24207 0.00001 -0.00000 0.00001 0.00001 3.24208 R3 2.55558 -0.00000 0.00001 -0.00000 0.00001 2.55559 R4 2.53412 0.00000 0.00001 0.00000 0.00001 2.53414 R5 2.65810 0.00000 0.00000 0.00000 0.00000 2.65811 R6 1.83767 0.00000 -0.00000 0.00000 -0.00000 1.83767 R7 2.55758 0.00001 -0.00000 0.00002 0.00001 2.55760 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R10 2.45159 -0.00000 -0.00000 -0.00000 -0.00001 2.45159 R11 2.60643 -0.00001 0.00001 -0.00001 -0.00000 2.60643 R12 2.49802 0.00000 -0.00000 0.00000 0.00000 2.49802 R13 2.50107 -0.00000 0.00000 -0.00000 -0.00000 2.50107 R14 2.56123 -0.00001 0.00000 -0.00001 -0.00001 2.56123 R15 2.19203 -0.00001 -0.00000 -0.00000 -0.00001 2.19202 R16 2.94496 0.00000 -0.00000 0.00000 -0.00000 2.94496 R17 2.92716 -0.00000 -0.00001 -0.00000 -0.00002 2.92714 R18 2.90270 -0.00000 -0.00001 -0.00001 -0.00002 2.90267 R19 2.89531 0.00000 -0.00000 0.00001 0.00000 2.89531 R20 2.84875 0.00000 0.00000 0.00000 0.00000 2.84875 R21 2.06622 0.00000 0.00001 -0.00000 0.00001 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63400 0.00001 -0.00002 0.00001 -0.00001 2.63399 R25 2.63590 -0.00001 0.00001 -0.00001 -0.00000 2.63590 R26 2.06081 -0.00000 -0.00000 -0.00000 -0.00000 2.06081 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00002 -0.00000 0.00001 2.61512 R30 2.62803 0.00000 -0.00001 0.00000 -0.00000 2.62802 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58422 0.00000 -0.00001 0.00001 -0.00000 2.58422 R33 2.78869 0.00000 -0.00001 0.00000 -0.00001 2.78869 R34 2.61912 -0.00000 -0.00002 0.00000 -0.00002 2.61911 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61725 -0.00000 0.00001 -0.00001 0.00000 2.61725 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64656 -0.00000 -0.00001 0.00000 -0.00001 2.64656 R41 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61827 -0.00001 0.00000 -0.00001 -0.00000 2.61827 R44 2.04897 0.00000 0.00001 0.00000 0.00001 2.04898 R45 2.61904 -0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00001 -0.00000 0.00000 2.04746 R47 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64538 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64433 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71217 0.00000 0.00001 0.00000 0.00001 2.71219 A1 1.56189 0.00000 -0.00000 0.00000 0.00000 1.56189 A2 1.87503 0.00000 0.00003 0.00000 0.00004 1.87506 A3 2.09750 0.00000 -0.00003 -0.00000 -0.00003 2.09747 A4 1.91101 -0.00000 0.00000 -0.00001 -0.00001 1.91100 A5 2.26779 0.00000 0.00002 -0.00000 0.00002 2.26781 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79211 0.00000 -0.00000 0.00001 0.00001 1.79212 A8 1.79114 0.00001 -0.00001 0.00002 0.00001 1.79116 A9 1.87557 -0.00000 0.00001 -0.00000 0.00001 1.87558 A10 1.90169 -0.00000 0.00001 -0.00002 -0.00001 1.90168 A11 1.92934 -0.00000 0.00001 -0.00004 -0.00003 1.92931 A12 1.92491 0.00000 -0.00000 0.00003 0.00003 1.92494 A13 1.91063 0.00000 -0.00001 0.00004 0.00002 1.91065 A14 1.92124 -0.00000 -0.00001 -0.00002 -0.00003 1.92122 A15 1.94505 -0.00000 -0.00001 -0.00001 -0.00002 1.94503 A16 1.96061 0.00000 0.00001 -0.00001 -0.00000 1.96061 A17 1.85605 0.00000 0.00001 0.00001 0.00002 1.85607 A18 1.92586 0.00000 0.00001 0.00001 0.00002 1.92587 A19 1.89824 0.00000 -0.00001 0.00001 -0.00000 1.89824 A20 1.87436 -0.00000 -0.00000 -0.00001 -0.00001 1.87435 A21 1.93211 -0.00000 0.00000 -0.00002 -0.00002 1.93210 A22 1.89687 -0.00000 -0.00001 -0.00001 -0.00002 1.89684 A23 1.87804 0.00000 -0.00000 0.00002 0.00001 1.87806 A24 1.90025 0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94862 0.00000 0.00000 0.00001 0.00001 1.94863 A26 1.90716 0.00000 0.00000 0.00001 0.00001 1.90717 A27 2.14485 -0.00000 -0.00000 -0.00000 -0.00001 2.14484 A28 2.10693 -0.00000 0.00001 -0.00001 -0.00000 2.10693 A29 2.03139 0.00000 -0.00000 0.00001 0.00001 2.03140 A30 1.92559 -0.00000 0.00000 -0.00001 -0.00000 1.92558 A31 1.92864 -0.00000 0.00001 -0.00001 0.00000 1.92864 A32 1.91850 0.00000 0.00001 0.00001 0.00001 1.91851 A33 1.90022 0.00000 -0.00001 0.00000 -0.00000 1.90022 A34 1.89801 -0.00000 -0.00001 0.00000 -0.00001 1.89800 A35 1.89222 -0.00000 -0.00000 0.00000 -0.00000 1.89222 A36 1.98578 -0.00000 -0.00000 0.00000 0.00000 1.98578 A37 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11337 A38 2.18399 -0.00000 0.00001 -0.00001 0.00001 2.18399 A39 2.08222 0.00000 -0.00001 0.00001 0.00001 2.08223 A40 2.04231 0.00000 -0.00000 -0.00000 -0.00000 2.04231 A41 2.15864 -0.00000 0.00001 -0.00001 -0.00000 2.15863 A42 2.13257 -0.00000 -0.00000 -0.00001 -0.00001 2.13256 A43 2.06000 -0.00000 0.00000 -0.00001 -0.00000 2.06000 A44 2.09059 0.00000 0.00000 0.00001 0.00001 2.09060 A45 2.00372 0.00000 -0.00000 0.00000 0.00000 2.00372 A46 2.07373 0.00000 0.00000 -0.00001 -0.00000 2.07373 A47 2.20565 -0.00000 -0.00000 0.00000 -0.00000 2.20565 A48 2.04656 -0.00000 -0.00001 0.00000 -0.00001 2.04655 A49 2.11172 -0.00000 -0.00001 -0.00000 -0.00002 2.11171 A50 2.12490 0.00000 0.00002 0.00000 0.00002 2.12492 A51 2.06636 -0.00000 0.00000 -0.00000 0.00000 2.06636 A52 2.12006 0.00000 -0.00000 0.00000 0.00000 2.12006 A53 2.09677 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14137 0.00001 -0.00000 0.00002 0.00002 2.14139 A56 2.21416 -0.00000 0.00000 -0.00002 -0.00002 2.21414 A57 1.92101 -0.00000 0.00000 -0.00001 -0.00000 1.92100 A58 2.11088 0.00000 0.00001 0.00001 0.00002 2.11090 A59 2.25120 -0.00000 -0.00001 -0.00000 -0.00001 2.25118 A60 2.06829 -0.00000 0.00001 -0.00001 0.00000 2.06829 A61 2.08405 -0.00000 -0.00001 -0.00000 -0.00001 2.08404 A62 2.13084 0.00000 0.00000 0.00001 0.00001 2.13085 A63 2.12103 -0.00000 -0.00001 0.00000 -0.00000 2.12103 A64 2.08464 0.00000 0.00000 -0.00000 0.00000 2.08465 A65 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00274 -0.00001 0.00000 -0.00002 -0.00001 2.00272 A67 2.12364 0.00000 0.00001 0.00001 0.00002 2.12366 A68 2.15679 0.00000 -0.00001 0.00001 -0.00001 2.15679 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10177 -0.00000 -0.00000 -0.00000 -0.00001 2.10177 A71 2.07410 0.00000 0.00001 0.00000 0.00001 2.07410 A72 2.10744 -0.00000 0.00000 -0.00001 -0.00000 2.10744 A73 2.07761 0.00000 0.00000 -0.00000 0.00000 2.07761 A74 2.09813 0.00000 -0.00001 0.00001 0.00000 2.09813 A75 2.08856 0.00000 0.00000 0.00000 0.00001 2.08857 A76 2.09912 -0.00000 -0.00001 0.00000 -0.00000 2.09912 A77 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A78 2.08837 0.00000 -0.00000 0.00001 0.00001 2.08837 A79 2.09991 -0.00000 0.00000 -0.00001 -0.00000 2.09990 A80 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A81 2.09721 -0.00000 -0.00000 -0.00001 -0.00001 2.09721 A82 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A84 3.14146 0.00000 -0.00003 0.00001 -0.00002 3.14144 A85 3.14103 -0.00000 0.00023 -0.00026 -0.00003 3.14100 D1 0.00692 -0.00000 0.00006 -0.00015 -0.00008 0.00684 D2 3.13917 -0.00000 0.00003 -0.00005 -0.00003 3.13914 D3 -0.00537 0.00000 -0.00006 0.00015 0.00010 -0.00527 D4 3.12253 0.00000 -0.00006 0.00005 -0.00001 3.12252 D5 -2.84281 0.00000 0.00023 0.00006 0.00029 -2.84252 D6 -0.75714 0.00000 0.00024 0.00008 0.00032 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D25 3.13548 -0.00000 -0.00003 -0.00000 -0.00003 3.13545 D26 0.01437 0.00000 0.00005 0.00003 0.00008 0.01445 D27 -3.13383 -0.00000 -0.00002 0.00000 -0.00002 -3.13385 D28 -0.00838 -0.00000 0.00002 -0.00010 -0.00008 -0.00846 D29 3.13861 0.00000 -0.00003 0.00003 0.00001 3.13861 D30 -0.92022 -0.00000 -0.00004 0.00008 0.00003 -0.92018 D31 1.25120 0.00000 -0.00004 0.00008 0.00004 1.25124 D32 -2.98629 -0.00000 -0.00003 0.00007 0.00004 -2.98625 D33 -2.99099 -0.00000 -0.00006 0.00008 0.00002 -2.99098 D34 -0.81957 0.00000 -0.00006 0.00008 0.00002 -0.81955 D35 1.22612 0.00000 -0.00005 0.00008 0.00002 1.22614 D36 1.17579 -0.00000 -0.00004 0.00006 0.00002 1.17581 D37 -2.93598 0.00000 -0.00003 0.00005 0.00002 -2.93595 D38 -0.89028 -0.00000 -0.00003 0.00005 0.00002 -0.89026 D39 1.23070 -0.00000 -0.00006 -0.00004 -0.00010 1.23060 D40 -0.85346 -0.00000 -0.00005 -0.00002 -0.00006 -0.85352 D41 -2.96059 -0.00000 -0.00006 -0.00003 -0.00009 -2.96068 D42 -2.99774 -0.00000 -0.00004 -0.00004 -0.00008 -2.99782 D43 1.20128 -0.00000 -0.00003 -0.00001 -0.00004 1.20125 D44 -0.90585 -0.00000 -0.00004 -0.00002 -0.00006 -0.90591 D45 -0.88767 0.00000 -0.00007 0.00002 -0.00004 -0.88772 D46 -2.97183 0.00000 -0.00006 0.00005 -0.00001 -2.97184 D47 1.20422 0.00000 -0.00007 0.00004 -0.00003 1.20419 D48 -3.07049 0.00000 -0.00011 -0.00002 -0.00013 -3.07062 D49 0.06499 0.00000 -0.00011 -0.00008 -0.00019 0.06480 D50 1.14991 0.00000 -0.00012 -0.00002 -0.00014 1.14977 D51 -1.99780 0.00000 -0.00011 -0.00008 -0.00020 -1.99800 D52 -0.96871 -0.00000 -0.00010 -0.00007 -0.00017 -0.96888 D53 2.16677 -0.00000 -0.00009 -0.00014 -0.00023 2.16654 D54 1.11850 -0.00000 -0.00010 0.00002 -0.00008 1.11842 D55 -0.98383 0.00000 -0.00010 0.00002 -0.00008 -0.98391 D56 -3.07163 -0.00000 -0.00011 0.00002 -0.00009 -3.07172 D57 -1.07233 -0.00000 -0.00011 0.00003 -0.00008 -1.07241 D58 3.10852 0.00000 -0.00011 0.00003 -0.00007 3.10845 D59 1.02072 -0.00000 -0.00011 0.00003 -0.00008 1.02064 D60 -3.12410 0.00000 -0.00010 0.00003 -0.00007 -3.12417 D61 1.05676 0.00000 -0.00010 0.00003 -0.00006 1.05669 D62 -1.03104 0.00000 -0.00011 0.00003 -0.00007 -1.03112 D63 1.93017 0.00000 0.00004 -0.00008 -0.00004 1.93013 D64 -1.22187 0.00000 -0.00001 0.00002 0.00002 -1.22185 D65 -2.17102 -0.00000 0.00004 -0.00010 -0.00006 -2.17108 D66 0.96012 -0.00000 -0.00000 0.00001 0.00001 0.96012 D67 -0.10458 -0.00000 0.00003 -0.00009 -0.00006 -0.10464 D68 3.02656 0.00000 -0.00002 0.00002 0.00000 3.02656 D69 -0.00424 -0.00000 0.00002 -0.00004 -0.00002 -0.00427 D70 3.13116 -0.00000 0.00002 -0.00004 -0.00003 3.13113 D71 -3.13997 0.00000 0.00001 0.00002 0.00003 -3.13993 D72 -0.00457 0.00000 0.00001 0.00002 0.00003 -0.00454 D73 -3.13308 0.00000 -0.00002 0.00005 0.00003 -3.13305 D74 0.01595 0.00000 -0.00003 0.00006 0.00004 0.01599 D75 0.00278 -0.00000 -0.00001 -0.00001 -0.00002 0.00275 D76 -3.13137 0.00000 -0.00002 0.00000 -0.00002 -3.13139 D77 3.13845 -0.00000 -0.00001 -0.00002 -0.00002 3.13843 D78 -0.00160 -0.00000 -0.00000 -0.00001 -0.00001 -0.00162 D79 0.00292 -0.00000 -0.00000 -0.00002 -0.00002 0.00290 D80 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13715 D81 0.00047 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D83 3.13450 -0.00000 0.00001 -0.00001 0.00000 3.13450 D84 -0.00677 -0.00000 0.00001 -0.00001 -0.00000 -0.00677 D85 0.00311 -0.00000 0.00004 -0.00014 -0.00010 0.00302 D86 -3.12337 0.00000 0.00004 -0.00002 0.00002 -3.12335 D87 3.13055 -0.00000 0.00001 -0.00009 -0.00008 3.13047 D88 0.00406 0.00000 0.00001 0.00002 0.00004 0.00410 D89 -2.92731 0.00000 0.00039 0.00001 0.00039 -2.92691 D90 0.21589 0.00000 0.00040 -0.00000 0.00040 0.21629 D91 0.22895 0.00000 0.00042 -0.00004 0.00038 0.22933 D92 -2.91103 0.00000 0.00043 -0.00004 0.00039 -2.91064 D93 -3.14129 0.00000 -0.00000 0.00001 0.00000 -3.14129 D94 0.00067 0.00000 -0.00001 0.00001 -0.00000 0.00067 D95 -0.00125 0.00000 -0.00001 0.00000 -0.00000 -0.00126 D96 3.14071 0.00000 -0.00001 0.00000 -0.00001 3.14070 D97 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D98 -0.00229 -0.00000 0.00001 0.00000 0.00001 -0.00228 D99 -0.00224 0.00000 0.00001 0.00000 0.00001 -0.00223 D100 3.13898 0.00000 0.00001 0.00001 0.00001 3.13899 D101 -3.13066 0.00000 0.00001 0.00001 0.00002 -3.13064 D102 0.02406 0.00000 0.00002 0.00001 0.00004 0.02409 D103 0.00933 0.00000 -0.00000 0.00001 0.00001 0.00935 D104 -3.11914 0.00000 0.00001 0.00002 0.00003 -3.11911 D105 3.13281 -0.00000 -0.00001 -0.00001 -0.00002 3.13279 D106 -0.00629 -0.00000 -0.00001 -0.00001 -0.00002 -0.00631 D107 -0.00722 -0.00000 0.00000 -0.00002 -0.00001 -0.00723 D108 3.13687 -0.00000 0.00000 -0.00002 -0.00001 3.13685 D109 -0.00520 -0.00000 -0.00000 -0.00001 -0.00001 -0.00521 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12347 -0.00000 -0.00001 -0.00001 -0.00002 3.12345 D112 -0.01142 -0.00000 -0.00001 -0.00000 -0.00002 -0.01144 D113 0.00101 0.00000 -0.00001 0.00001 0.00000 0.00102 D114 -3.13860 0.00000 0.00000 0.00001 0.00001 -3.13859 D115 3.14008 0.00000 -0.00000 0.00001 0.00000 3.14009 D116 0.00047 0.00000 0.00001 0.00001 0.00001 0.00048 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D118 -3.13988 -0.00000 0.00000 0.00001 0.00001 -3.13987 D119 3.13377 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D120 -0.00497 -0.00000 0.00000 -0.00000 0.00000 -0.00496 D121 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D122 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14123 D123 -3.14034 -0.00000 -0.00001 0.00000 -0.00000 -3.14034 D124 -0.00160 -0.00000 -0.00001 -0.00001 -0.00002 -0.00162 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001615 0.000006 NO RMS Displacement 0.000310 0.000004 NO Predicted change in Energy=-7.159533D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762528 -1.702563 2.595995 2 9 0 -3.549851 -0.996936 1.767252 3 9 0 -6.991979 -0.956644 -1.398339 4 8 0 -0.814921 0.235810 -1.266378 5 7 0 -2.118158 2.018928 0.700551 6 7 0 1.555441 -1.053066 0.249983 7 7 0 -1.848359 2.725622 -0.421743 8 7 0 -3.657444 3.572342 0.624519 9 7 0 8.632164 0.991847 -1.670055 10 6 0 -1.513965 -0.222628 -0.135128 11 6 0 -0.878899 -1.581353 0.288168 12 6 0 -1.366146 0.817251 1.003348 13 6 0 -2.998741 -0.432932 -0.467692 14 6 0 -0.818751 -2.561917 -0.887546 15 6 0 0.489159 -1.409148 0.897515 16 6 0 -3.943133 -0.804562 0.487723 17 6 0 -3.470857 -0.248781 -1.767238 18 6 0 2.658565 -0.984720 1.075098 19 6 0 -5.286290 -0.986776 0.208794 20 6 0 -4.810048 -0.421066 -2.100262 21 6 0 -3.202387 2.529774 1.301018 22 6 0 2.416961 -1.301272 2.383345 23 6 0 -5.695557 -0.787158 -1.100239 24 6 0 3.953529 -0.574052 0.498784 25 6 0 -2.798496 3.644670 -0.421393 26 6 0 5.151721 -0.725894 1.207777 27 6 0 3.989755 -0.017455 -0.785576 28 6 0 6.357003 -0.322782 0.655972 29 6 0 5.189672 0.387155 -1.348886 30 6 0 6.378931 0.236901 -0.626961 31 6 0 7.625033 0.654161 -1.204025 32 1 0 -1.530687 -1.998226 1.060768 33 1 0 -0.311844 1.081111 1.105977 34 1 0 -1.733548 0.429106 1.952183 35 1 0 -0.159797 -2.178489 -1.667305 36 1 0 -1.814746 -2.714485 -1.309945 37 1 0 -0.436291 -3.527278 -0.547967 38 1 0 -1.011934 1.182808 -1.366605 39 1 0 -2.757828 0.030906 -2.532882 40 1 0 -5.983297 -1.272069 0.986263 41 1 0 -5.163969 -0.275689 -3.113542 42 1 0 -3.611463 2.120476 2.213288 43 1 0 3.101806 -1.308231 3.218257 44 1 0 -2.866381 4.390820 -1.199799 45 1 0 5.152351 -1.173313 2.195435 46 1 0 3.063381 0.095962 -1.335919 47 1 0 7.280093 -0.445120 1.210877 48 1 0 5.209271 0.819773 -2.342693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.754626 4.676627 0.000000 4 O 4.600387 4.266429 6.292487 0.000000 5 N 5.073515 3.504716 6.083872 2.957489 0.000000 6 N 2.560142 5.326280 8.705438 3.095024 4.809936 7 N 5.960897 4.641575 6.400754 2.824989 1.353422 8 N 7.158736 4.711233 5.976854 4.773665 2.188214 9 N 9.348272 12.812956 15.747517 9.485883 11.056405 10 C 3.851190 2.891960 5.669490 1.406611 2.467383 11 C 2.834615 3.108572 6.372151 2.392235 3.829862 12 C 3.662955 2.939964 6.369050 2.406985 1.449564 13 C 5.014508 2.369979 4.133561 2.419542 2.855142 14 C 3.920968 4.117769 6.398949 2.823261 5.019427 15 C 1.745181 4.152104 7.838567 3.014788 4.311450 16 C 5.233972 1.352358 3.588289 3.734295 3.368669 17 C 6.250827 3.613668 3.610465 2.745848 3.614178 18 C 2.534439 6.246891 9.962513 4.363177 5.655021 19 C 6.542115 2.333262 2.343750 4.864564 4.394672 20 C 7.399369 4.108209 2.353797 4.133749 4.587417 21 C 5.942238 3.574324 5.814004 4.189724 1.340551 22 C 1.715634 6.006249 10.146332 5.111571 5.867096 23 C 7.497131 3.587557 1.341007 4.989456 4.890271 24 C 3.981747 7.621585 11.115286 5.148766 6.605273 25 C 7.097777 5.186446 6.301731 4.033472 2.089177 26 C 4.705958 8.723751 12.422340 6.530477 7.787327 27 C 4.968863 8.020098 11.038842 4.835311 6.607725 28 C 6.079936 9.991756 13.520994 7.446070 8.792834 29 C 6.287177 9.381113 12.255646 6.007067 7.763198 30 C 6.759656 10.287630 13.446219 7.222214 8.782848 31 C 8.190743 11.680438 14.706784 8.450546 10.020966 32 H 2.775459 2.361932 6.079294 3.304368 4.075831 33 H 3.335156 3.903877 7.419451 2.568208 2.075244 34 H 3.344982 2.316626 6.387284 3.352666 2.059621 35 H 4.387814 4.968371 6.945787 2.533529 5.201945 36 H 4.787765 3.928066 5.468232 3.115411 5.151636 37 H 3.827694 4.632183 7.092838 3.849715 5.928564 38 H 5.213087 4.584034 6.351314 0.972453 2.489168 39 H 6.457801 4.491649 4.493381 2.328283 3.849221 40 H 6.948577 2.570467 2.608306 5.836111 5.084446 41 H 8.352134 5.191120 2.597545 4.752669 5.393472 42 H 5.821846 3.149762 5.825839 4.845688 2.128062 43 H 2.452535 6.815194 11.105002 6.151160 6.682578 44 H 8.044026 6.188574 6.756874 4.634332 3.130023 45 H 4.439718 8.714515 12.666764 7.041173 8.079937 46 H 4.897812 7.386402 10.110496 3.881446 5.890106 47 H 6.780735 10.858257 14.517634 8.492922 9.729290 48 H 7.108188 9.844506 12.366000 6.147386 8.024370 6 7 8 9 10 6 N 0.000000 7 N 5.129869 0.000000 8 N 6.979173 2.254859 0.000000 9 N 7.612373 10.696056 12.765520 0.000000 10 C 3.202998 2.980963 4.424179 10.333194 0.000000 11 C 2.491296 4.471449 5.864641 10.045711 1.558404 12 C 3.549833 2.430081 3.603344 10.351028 1.548976 13 C 4.651903 3.361838 4.203455 11.779373 1.536029 14 C 3.034368 5.406952 6.926301 10.127258 2.553767 15 C 1.297324 4.929580 6.487225 8.869370 2.546899 16 C 5.509319 4.204451 4.388351 12.884922 2.574383 17 C 5.475375 3.645536 4.511796 12.166829 2.548311 18 C 1.379263 6.026569 7.801398 6.864879 4.410832 19 C 6.842176 5.098906 4.859169 14.183384 3.864277 20 C 6.814875 4.635803 4.969933 13.523109 3.842562 21 C 6.048004 2.199921 1.323509 12.298337 3.533978 22 C 2.314099 6.502103 7.983982 7.766415 4.791488 23 C 7.380432 5.253657 5.112136 14.448984 4.328492 24 C 2.458085 6.737738 8.668062 5.389391 5.515327 25 C 6.440205 1.321897 1.355344 11.800704 4.085090 26 C 3.735992 7.973043 9.819186 4.831773 6.818214 27 C 2.840908 6.460683 8.564734 4.832489 5.545820 28 C 4.873719 8.819422 10.745331 3.509275 7.911258 29 C 4.223535 7.474081 9.607872 3.509923 6.839868 30 C 5.069428 8.597915 10.649892 2.595197 7.921546 31 C 6.470603 9.728724 11.796340 1.159969 9.242975 32 H 3.327895 4.961199 5.978682 10.939903 2.140840 33 H 2.962126 2.720151 4.198937 9.365341 2.164526 34 H 3.988955 3.304949 3.917142 10.994784 2.197690 35 H 2.807955 5.334133 7.110419 9.346102 2.829617 36 H 4.068396 5.512240 6.830950 11.090739 2.771284 37 H 3.274972 6.411601 7.883854 10.194040 3.500362 38 H 3.768807 1.993149 4.083279 9.650761 1.934895 39 H 5.246296 3.541968 4.829106 11.462975 2.713060 40 H 7.577773 5.921294 5.385979 15.026411 4.725862 41 H 7.554342 5.219858 5.572258 13.929235 4.711294 42 H 6.373605 3.227713 2.152723 12.894207 3.924881 43 H 3.356636 7.350218 8.731262 7.731158 5.807674 44 H 7.161723 2.101101 2.150308 11.999613 4.924069 45 H 4.091089 8.429784 10.129241 5.633740 7.125665 46 H 2.471686 5.645885 7.816522 5.650275 4.742942 47 H 5.836485 9.800392 11.666771 3.491810 8.899253 48 H 4.855921 7.558601 9.746775 3.492600 7.152751 11 12 13 14 15 11 C 0.000000 12 C 2.549939 0.000000 13 C 2.526643 2.528296 0.000000 14 C 1.532131 3.910741 3.075907 0.000000 15 C 1.507495 2.900036 3.870690 2.495185 0.000000 16 C 3.167453 3.088205 1.393846 3.839456 4.492068 17 C 3.566327 3.639008 1.394856 3.627412 4.912137 18 C 3.672721 4.410277 5.889803 4.293163 2.217655 19 C 4.448024 4.387864 2.448930 4.862296 5.831685 20 C 4.743922 4.798571 2.438495 4.688749 6.168028 21 C 4.829682 2.528463 3.456507 6.032980 5.413450 22 C 3.915470 4.550211 6.181606 4.770512 2.436338 23 C 5.075294 5.073757 2.792563 5.194058 6.529059 24 C 4.940787 5.521707 7.020544 5.352399 3.585837 25 C 5.612455 3.475028 4.082779 6.531341 6.171651 26 C 6.160022 6.701170 8.326046 6.588467 4.722560 27 C 5.225179 5.708122 7.008049 5.441178 4.125988 28 C 7.353744 7.814562 9.423624 7.673827 5.972447 29 C 6.586540 6.978304 8.276421 6.709024 5.510702 30 C 7.537878 7.936053 9.402913 7.727090 6.302612 31 C 8.918577 9.259611 10.704603 9.041062 7.719741 32 H 1.093399 2.820865 2.634676 2.149541 2.110318 33 H 2.842372 1.091654 3.462395 4.183628 2.624205 34 H 2.746145 1.089003 2.863498 4.224586 3.071145 35 H 2.167384 4.190719 3.541983 1.090533 2.755237 36 H 2.171120 4.245671 2.704943 1.092567 3.447428 37 H 2.163712 4.705968 4.018404 1.092480 2.726234 38 H 3.224369 2.424000 2.714049 3.780183 3.754698 39 H 3.753408 3.880727 2.130303 3.631787 4.938047 40 H 5.161189 5.067902 3.424283 5.643350 6.474516 41 H 5.624785 5.706729 3.422493 5.390994 7.023615 42 H 4.987638 2.864228 3.752729 6.272098 5.568178 43 H 4.950357 5.420894 7.181159 5.813787 3.495990 44 H 6.467688 4.458135 4.880787 7.254712 7.021255 45 H 6.338781 6.919120 8.607016 6.862001 4.846192 46 H 4.581770 5.060942 6.146777 4.726130 3.725614 47 H 8.289244 8.740372 10.414997 8.629918 6.866173 48 H 7.053556 7.377812 8.512130 7.063309 6.143817 16 17 18 19 20 16 C 0.000000 17 C 2.369976 0.000000 18 C 6.630225 6.796344 0.000000 19 C 1.383861 2.783009 7.991946 0.000000 20 C 2.756134 1.390690 8.135158 2.424577 0.000000 21 C 3.511119 4.148089 6.837651 4.231044 4.781290 22 C 6.655141 7.280211 1.367511 8.010471 8.550271 23 C 2.364935 2.384120 8.634956 1.385971 1.384989 24 C 7.900034 7.769309 1.475709 9.253576 9.142140 25 C 4.683200 4.174007 7.310968 5.294955 4.836854 26 C 9.123653 9.133849 2.510064 10.488951 10.501089 27 C 8.072890 7.528473 2.483904 9.379412 8.906618 28 C 10.312770 10.122463 3.780512 11.670780 11.502587 29 C 9.391563 8.693917 3.763541 10.679879 10.060426 30 C 10.434184 9.927459 4.269718 11.758965 11.304724 31 C 11.781866 11.146806 5.704922 13.091638 12.513616 32 H 2.751929 3.849992 4.310131 3.981638 4.820140 33 H 4.138148 4.472510 3.618279 5.461337 5.724539 34 H 2.923842 4.160753 4.696683 4.203106 5.158483 35 H 4.565682 3.833651 4.109625 5.587562 4.990072 36 H 3.377788 3.005248 5.356400 4.164512 3.854375 37 H 4.558923 4.630740 4.321697 5.527144 5.584615 38 H 3.997512 2.873370 4.912500 5.045700 4.187640 39 H 3.350673 1.082980 6.586830 3.865952 2.145471 40 H 2.151597 3.865390 8.647094 1.082436 3.409890 41 H 3.839174 2.163304 8.901655 3.399783 1.083112 42 H 3.412247 4.634408 7.088792 4.059317 5.148082 43 H 7.572363 8.317301 2.212296 8.917418 9.574505 44 H 5.567686 4.713097 8.037202 6.062890 5.267155 45 H 9.261755 9.535054 2.740382 10.627641 10.875122 46 H 7.295742 6.557526 2.672967 8.560108 7.927321 47 H 11.252243 11.157538 4.654904 12.617905 12.535379 48 H 9.716801 8.764563 4.630723 10.951278 10.098772 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.794161 8.843789 0.000000 24 C 7.841202 2.538003 9.783003 0.000000 25 C 2.091130 7.715561 5.338062 8.014623 0.000000 26 C 8.966559 3.031820 11.090272 1.400497 9.217482 27 C 7.910067 3.763499 9.720943 1.400248 7.721667 28 C 9.996754 4.411937 12.188688 2.421680 10.036162 29 C 9.057563 4.946539 10.951212 2.421952 8.676547 30 C 10.038726 5.208179 12.127075 2.794195 9.791849 31 C 11.270589 6.619438 13.398742 4.229422 10.872240 32 H 4.832710 4.221241 4.845904 5.693919 5.970463 33 H 3.239121 3.841066 6.110825 4.615372 3.884345 34 H 2.644676 4.517392 5.147242 5.954959 4.136162 35 H 6.343189 4.880262 5.736027 4.917886 6.513387 36 H 6.020376 5.791796 4.338117 6.412951 6.495856 37 H 6.910710 4.657116 5.955933 5.393305 7.552012 38 H 3.705214 5.655979 5.088029 5.587670 3.185277 39 H 4.597909 7.261020 3.369265 7.389133 4.185610 40 H 4.720863 8.515692 2.161348 9.973233 6.024847 41 H 5.586302 9.420089 2.144195 9.811558 5.311529 42 H 1.080327 6.933915 4.876192 8.211523 3.150497 43 H 7.625546 1.079880 9.813996 2.942785 8.520086 44 H 3.135359 8.552925 5.901323 8.605017 1.080400 45 H 9.182292 2.744822 11.344060 2.162155 9.657988 46 H 7.220576 4.025300 8.806500 2.146489 6.913124 47 H 10.896812 5.075208 13.184299 3.404369 10.998575 48 H 9.325059 5.884833 11.092393 3.404942 8.706076 26 27 28 29 30 26 C 0.000000 27 C 2.413608 0.000000 28 C 1.385530 2.788395 0.000000 29 C 2.788699 1.385938 2.426134 0.000000 30 C 2.408170 2.407907 1.399873 1.399318 0.000000 31 C 3.720029 3.720405 2.453958 2.454233 1.435227 32 H 6.804044 6.148799 8.073823 7.527263 8.390845 33 H 5.755534 4.825824 6.829856 6.064207 6.962919 34 H 7.021046 6.360105 8.228153 7.670057 8.514766 35 H 6.211952 4.760914 7.163096 5.941442 7.047794 36 H 7.669750 6.421929 8.738566 7.660519 8.735759 37 H 6.492785 5.653778 7.607043 6.900414 7.786048 38 H 6.947030 5.176401 7.788379 6.252463 7.487770 39 H 8.782154 6.970315 9.663024 8.043103 9.335702 40 H 11.150605 10.206627 12.381164 11.534347 12.558032 41 H 11.193298 9.448639 12.122056 10.523842 11.818814 42 H 9.268563 8.446447 10.380995 9.651604 10.555702 43 H 2.929726 4.299446 4.258253 5.300217 5.283245 44 H 9.811582 8.161561 10.522963 8.997308 10.151797 45 H 1.084275 3.402068 2.131791 3.872811 3.385133 46 H 3.392197 1.083471 3.871811 2.146176 3.393429 47 H 2.146815 3.872344 1.083966 3.408068 2.157520 48 H 3.872755 2.147739 3.408037 1.084065 2.156753 31 32 33 34 35 31 C 0.000000 32 H 9.797533 0.000000 33 H 8.277222 3.312090 0.000000 34 H 9.879035 2.593784 1.778318 0.000000 35 H 8.297115 3.058466 4.282430 4.730427 0.000000 36 H 10.023393 2.492789 4.743621 4.531030 1.775909 37 H 9.104932 2.474617 4.897782 4.856604 1.774429 38 H 8.654658 4.034876 2.571795 3.478957 3.480644 39 H 10.486091 4.305528 4.508555 4.617740 3.518581 40 H 13.917412 4.512050 6.141430 4.678394 6.463449 41 H 12.964160 5.795924 6.571785 6.158416 5.545628 42 H 11.835834 4.756221 3.632341 2.540763 6.741966 43 H 6.623227 5.156631 4.671583 5.291685 5.938360 44 H 11.136984 6.907543 4.774562 5.187820 7.120392 45 H 4.583683 6.828686 6.010556 7.074074 6.644551 46 H 4.597570 5.588845 4.280831 5.825214 3.958765 47 H 2.675660 8.947878 7.744540 9.086227 8.163361 48 H 2.675799 8.059261 6.514932 8.173207 6.186486 36 37 38 39 40 36 H 0.000000 37 H 1.772394 0.000000 38 H 3.979524 4.815231 0.000000 39 H 3.149944 4.689360 2.394833 0.000000 40 H 4.972922 6.181351 6.023027 4.948310 0.000000 41 H 4.518626 6.285376 4.734807 2.494129 4.297961 42 H 6.246456 7.042966 4.522434 5.255581 4.317470 43 H 6.830420 5.623765 6.644479 8.318906 9.355330 44 H 7.183553 8.308219 3.709196 4.560455 6.823661 45 H 7.950053 6.655849 7.499190 9.293980 11.201541 46 H 5.629867 5.098670 4.217863 5.943351 9.439619 47 H 9.706732 8.493280 8.834664 10.723908 13.291043 48 H 7.930596 7.347806 6.307768 8.008317 11.863023 41 42 43 44 45 41 H 0.000000 42 H 6.043757 0.000000 43 H 10.463310 7.604866 0.000000 44 H 5.542348 4.166387 9.360431 0.000000 45 H 11.636899 9.362362 2.295452 10.333793 0.000000 46 H 8.425399 7.826178 4.765894 7.323006 4.294801 47 H 13.175127 11.234461 4.715147 11.495591 2.454976 48 H 10.459366 10.012699 6.316167 8.903636 4.956838 46 47 48 46 H 0.000000 47 H 4.955764 0.000000 48 H 2.478374 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833526 0.0627283 0.0596716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0089782935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9668593195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000009 -0.000007 0.000003 Rot= 1.000000 0.000010 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1512 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3340 2932. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558401 A.U. after 6 cycles NFock= 6 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 -0.000003105 -0.000006471 -0.000010956 2 9 -0.000000852 -0.000001403 -0.000003399 3 9 -0.000000331 0.000002099 0.000001566 4 8 0.000006537 -0.000001939 -0.000000494 5 7 0.000004657 -0.000000510 0.000012986 6 7 0.000006402 -0.000000079 0.000002237 7 7 0.000000241 0.000004968 -0.000003141 8 7 0.000003803 -0.000012624 -0.000001320 9 7 -0.000003967 0.000001621 -0.000000024 10 6 -0.000001304 -0.000005833 0.000003966 11 6 0.000000981 0.000001002 -0.000002666 12 6 -0.000003517 0.000000645 -0.000000831 13 6 -0.000002488 0.000002126 -0.000017025 14 6 -0.000000046 -0.000001720 -0.000008345 15 6 -0.000002563 -0.000000037 0.000008675 16 6 -0.000004899 -0.000004740 0.000012323 17 6 0.000002675 0.000003945 0.000005942 18 6 -0.000008679 -0.000005460 -0.000009036 19 6 0.000004814 0.000000918 0.000003259 20 6 -0.000006107 0.000000697 0.000003371 21 6 -0.000000544 -0.000002084 0.000005207 22 6 0.000005204 0.000001844 0.000004290 23 6 0.000002107 0.000003604 -0.000007566 24 6 0.000004547 -0.000001906 -0.000000204 25 6 -0.000003389 0.000008704 0.000011396 26 6 0.000004794 -0.000000152 -0.000003198 27 6 -0.000001855 0.000004794 -0.000007530 28 6 -0.000006114 -0.000003727 0.000003220 29 6 -0.000000021 -0.000001135 0.000005647 30 6 0.000000855 0.000003444 -0.000007668 31 6 0.000003118 0.000001070 0.000000342 32 1 0.000001967 -0.000001222 -0.000002149 33 1 0.000000571 -0.000001509 0.000001679 34 1 -0.000000450 -0.000002007 0.000001027 35 1 -0.000000518 0.000002532 -0.000000972 36 1 -0.000000534 0.000002732 -0.000002211 37 1 -0.000000982 0.000001024 -0.000004211 38 1 -0.000002032 0.000004333 0.000001271 39 1 0.000000462 0.000002037 0.000001481 40 1 -0.000000708 -0.000001691 -0.000000449 41 1 -0.000001645 0.000004235 0.000000904 42 1 -0.000000324 0.000001395 0.000005741 43 1 0.000001787 -0.000003255 -0.000003269 44 1 0.000000500 0.000001187 0.000005322 45 1 -0.000000257 -0.000003951 -0.000002031 46 1 0.000000167 0.000000587 0.000000551 47 1 0.000001661 -0.000001726 -0.000002173 48 1 -0.000000621 0.000003639 -0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017025 RMS 0.000004333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009148 RMS 0.000002046 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= -7.83D-09 DEPred=-7.16D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.41D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00321 0.00374 0.00535 0.00715 Eigenvalues --- 0.00756 0.00940 0.01291 0.01493 0.01555 Eigenvalues --- 0.01770 0.01814 0.01838 0.02097 0.02098 Eigenvalues --- 0.02137 0.02152 0.02159 0.02180 0.02189 Eigenvalues --- 0.02196 0.02207 0.02212 0.02218 0.02219 Eigenvalues --- 0.02246 0.02253 0.02277 0.02286 0.02299 Eigenvalues --- 0.02436 0.02494 0.02512 0.02730 0.03360 Eigenvalues --- 0.03839 0.04864 0.04913 0.05161 0.05521 Eigenvalues --- 0.05613 0.05690 0.05961 0.06487 0.06647 Eigenvalues --- 0.07385 0.07771 0.08468 0.09298 0.12761 Eigenvalues --- 0.14771 0.15910 0.15919 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16023 0.16082 0.16111 0.16445 0.17024 Eigenvalues --- 0.17694 0.19159 0.20417 0.21988 0.22348 Eigenvalues --- 0.22751 0.23167 0.23577 0.23828 0.24139 Eigenvalues --- 0.24227 0.24664 0.24868 0.25001 0.25071 Eigenvalues --- 0.25123 0.25237 0.25885 0.26112 0.27037 Eigenvalues --- 0.27593 0.28921 0.29012 0.29822 0.31314 Eigenvalues --- 0.31710 0.32743 0.33446 0.33712 0.34508 Eigenvalues --- 0.34542 0.34622 0.34678 0.34859 0.35263 Eigenvalues --- 0.35392 0.35491 0.35501 0.35578 0.35634 Eigenvalues --- 0.35695 0.35844 0.35941 0.36039 0.36112 Eigenvalues --- 0.36373 0.39656 0.40462 0.41964 0.42611 Eigenvalues --- 0.43142 0.43442 0.45031 0.45873 0.46642 Eigenvalues --- 0.46758 0.47270 0.47638 0.47661 0.47923 Eigenvalues --- 0.48399 0.48880 0.49592 0.51582 0.52340 Eigenvalues --- 0.53078 0.54225 0.55462 0.56673 0.61210 Eigenvalues --- 0.63024 0.66003 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.36348683D-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: 1.68542 -0.68542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026629 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 -0.00000 -0.00001 -0.00002 3.29790 R2 3.24208 0.00000 0.00000 0.00001 0.00001 3.24209 R3 2.55559 -0.00000 0.00000 -0.00001 -0.00000 2.55558 R4 2.53414 -0.00000 0.00001 -0.00000 0.00001 2.53414 R5 2.65811 0.00000 0.00000 0.00000 0.00001 2.65812 R6 1.83767 0.00000 -0.00000 0.00000 0.00000 1.83767 R7 2.55760 0.00001 0.00001 0.00001 0.00002 2.55762 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R10 2.45159 0.00000 -0.00000 0.00000 0.00000 2.45159 R11 2.60643 -0.00001 -0.00000 -0.00001 -0.00001 2.60642 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.50107 -0.00000 -0.00000 -0.00000 -0.00000 2.50107 R14 2.56123 -0.00001 -0.00000 -0.00001 -0.00001 2.56122 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94496 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92714 0.00001 -0.00001 0.00002 0.00001 2.92715 R18 2.90267 0.00001 -0.00002 0.00002 0.00000 2.90267 R19 2.89531 0.00000 0.00000 0.00000 0.00000 2.89531 R20 2.84875 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06623 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63399 0.00001 -0.00001 0.00001 0.00001 2.63399 R25 2.63590 -0.00001 -0.00000 -0.00001 -0.00001 2.63589 R26 2.06081 -0.00000 -0.00000 -0.00000 -0.00000 2.06081 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61512 -0.00000 0.00001 -0.00001 0.00000 2.61512 R30 2.62802 0.00000 -0.00000 0.00001 0.00000 2.62803 R31 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58422 0.00000 -0.00000 0.00000 0.00000 2.58422 R33 2.78869 0.00000 -0.00001 0.00000 -0.00000 2.78869 R34 2.61911 0.00000 -0.00001 0.00001 -0.00000 2.61910 R35 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61725 -0.00000 0.00000 -0.00001 -0.00001 2.61724 R37 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64656 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64608 0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R44 2.04898 0.00000 0.00001 0.00000 0.00001 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 0.00000 2.61905 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04747 R47 2.64538 0.00000 -0.00000 0.00000 -0.00000 2.64538 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71219 -0.00000 0.00001 -0.00000 0.00001 2.71219 A1 1.56189 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00002 -0.00001 0.00002 1.87508 A3 2.09747 0.00000 -0.00002 0.00001 -0.00001 2.09746 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00001 1.91100 A5 2.26781 -0.00000 0.00001 -0.00001 -0.00000 2.26780 A6 1.95235 0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00001 0.00000 0.00001 1.79213 A8 1.79116 0.00001 0.00001 0.00001 0.00002 1.79118 A9 1.87558 -0.00000 0.00001 -0.00002 -0.00002 1.87556 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92931 0.00000 -0.00002 0.00001 -0.00000 1.92931 A12 1.92494 0.00000 0.00002 0.00000 0.00002 1.92496 A13 1.91065 0.00000 0.00002 0.00000 0.00002 1.91067 A14 1.92122 -0.00000 -0.00002 0.00000 -0.00002 1.92120 A15 1.94503 -0.00000 -0.00001 -0.00001 -0.00002 1.94501 A16 1.96061 -0.00000 -0.00000 -0.00000 -0.00000 1.96061 A17 1.85607 0.00000 0.00001 0.00000 0.00002 1.85609 A18 1.92587 0.00000 0.00001 0.00000 0.00001 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87435 -0.00000 -0.00001 0.00000 -0.00001 1.87434 A21 1.93210 0.00001 -0.00001 0.00003 0.00002 1.93211 A22 1.89684 -0.00000 -0.00002 0.00000 -0.00002 1.89683 A23 1.87806 -0.00000 0.00001 -0.00001 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90026 A25 1.94863 -0.00000 0.00001 -0.00001 -0.00000 1.94863 A26 1.90717 0.00000 0.00001 -0.00000 0.00000 1.90718 A27 2.14484 -0.00001 -0.00001 -0.00001 -0.00002 2.14483 A28 2.10693 0.00000 -0.00000 0.00001 0.00001 2.10694 A29 2.03140 0.00000 0.00001 0.00000 0.00001 2.03141 A30 1.92558 -0.00000 -0.00000 -0.00001 -0.00001 1.92557 A31 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91851 0.00000 0.00001 -0.00000 0.00001 1.91852 A33 1.90022 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89800 0.00000 -0.00001 0.00001 0.00000 1.89801 A35 1.89222 0.00000 -0.00000 0.00000 0.00000 1.89222 A36 1.98578 -0.00000 0.00000 -0.00000 0.00000 1.98578 A37 2.11337 0.00000 -0.00001 0.00001 0.00000 2.11337 A38 2.18399 -0.00000 0.00001 -0.00001 -0.00000 2.18399 A39 2.08223 0.00000 0.00000 0.00000 0.00001 2.08224 A40 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 A41 2.15863 -0.00000 -0.00000 -0.00000 -0.00001 2.15863 A42 2.13256 -0.00000 -0.00001 0.00000 -0.00001 2.13256 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00001 2.05999 A44 2.09060 0.00000 0.00001 0.00000 0.00001 2.09061 A45 2.00372 0.00000 0.00000 0.00000 0.00001 2.00373 A46 2.07373 0.00000 -0.00000 0.00000 0.00000 2.07373 A47 2.20565 -0.00000 -0.00000 -0.00001 -0.00001 2.20564 A48 2.04655 0.00000 -0.00000 0.00000 -0.00000 2.04655 A49 2.11171 0.00000 -0.00001 0.00001 -0.00001 2.11170 A50 2.12492 -0.00000 0.00002 -0.00001 0.00001 2.12493 A51 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06636 A52 2.12006 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92764 -0.00000 -0.00000 -0.00001 -0.00001 1.92763 A55 2.14139 0.00000 0.00001 0.00001 0.00003 2.14141 A56 2.21414 -0.00000 -0.00001 -0.00001 -0.00002 2.21412 A57 1.92100 -0.00000 -0.00000 -0.00001 -0.00001 1.92099 A58 2.11090 0.00000 0.00001 0.00001 0.00002 2.11093 A59 2.25118 -0.00000 -0.00001 -0.00000 -0.00001 2.25117 A60 2.06829 -0.00000 0.00000 -0.00001 -0.00000 2.06829 A61 2.08404 0.00000 -0.00001 0.00000 -0.00000 2.08404 A62 2.13085 0.00000 0.00001 0.00000 0.00001 2.13086 A63 2.12103 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08465 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07751 0.00000 0.00000 0.00000 0.00001 2.07752 A66 2.00272 -0.00000 -0.00001 -0.00001 -0.00002 2.00270 A67 2.12366 -0.00000 0.00001 -0.00000 0.00001 2.12367 A68 2.15679 0.00000 -0.00000 0.00001 0.00001 2.15679 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10177 -0.00000 -0.00000 -0.00001 -0.00001 2.10176 A71 2.07410 0.00000 0.00000 0.00001 0.00001 2.07411 A72 2.10744 -0.00000 -0.00000 -0.00001 -0.00001 2.10743 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A75 2.08857 0.00000 0.00000 -0.00000 0.00000 2.08857 A76 2.09912 0.00000 -0.00000 0.00001 0.00000 2.09912 A77 2.09548 -0.00000 -0.00000 -0.00001 -0.00001 2.09547 A78 2.08837 0.00000 0.00000 0.00000 0.00001 2.08838 A79 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A80 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A81 2.09721 -0.00000 -0.00001 -0.00000 -0.00001 2.09720 A82 2.09246 -0.00000 0.00001 -0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14144 0.00000 -0.00001 0.00002 0.00001 3.14145 A85 3.14100 -0.00000 -0.00002 0.00005 0.00003 3.14103 D1 0.00684 0.00000 -0.00006 0.00015 0.00009 0.00693 D2 3.13914 0.00000 -0.00002 0.00009 0.00007 3.13922 D3 -0.00527 -0.00000 0.00007 -0.00016 -0.00010 -0.00537 D4 3.12252 -0.00000 -0.00001 -0.00007 -0.00007 3.12245 D5 -2.84252 -0.00000 0.00020 -0.00006 0.00014 -2.84239 D6 -0.75682 0.00000 0.00022 -0.00007 0.00015 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0.00000 -0.00004 0.00007 0.00002 1.05672 D62 -1.03112 0.00000 -0.00005 0.00007 0.00002 -1.03110 D63 1.93013 0.00000 -0.00003 0.00007 0.00004 1.93017 D64 -1.22185 0.00000 0.00001 0.00000 0.00002 -1.22184 D65 -2.17108 -0.00000 -0.00004 0.00006 0.00002 -2.17106 D66 0.96012 -0.00000 0.00000 -0.00001 -0.00000 0.96012 D67 -0.10464 0.00000 -0.00004 0.00007 0.00002 -0.10462 D68 3.02656 -0.00000 0.00000 0.00000 0.00000 3.02656 D69 -0.00427 -0.00000 -0.00002 -0.00002 -0.00003 -0.00430 D70 3.13113 -0.00000 -0.00002 -0.00003 -0.00005 3.13108 D71 -3.13993 0.00000 0.00002 0.00000 0.00002 -3.13991 D72 -0.00454 -0.00000 0.00002 -0.00001 0.00001 -0.00453 D73 -3.13305 0.00000 0.00002 0.00003 0.00005 -3.13300 D74 0.01599 0.00000 0.00002 0.00004 0.00006 0.01605 D75 0.00275 0.00000 -0.00002 0.00001 -0.00001 0.00275 D76 -3.13139 0.00000 -0.00001 0.00002 0.00001 -3.13139 D77 3.13843 -0.00000 -0.00002 -0.00001 -0.00002 3.13841 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D79 0.00290 0.00000 -0.00001 0.00001 -0.00001 0.00289 D80 -3.13715 0.00000 -0.00001 0.00001 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D83 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D84 -0.00677 -0.00000 -0.00000 -0.00001 -0.00002 -0.00679 D85 0.00302 0.00000 -0.00007 0.00015 0.00009 0.00311 D86 -3.12335 0.00000 0.00002 0.00005 0.00006 -3.12329 D87 3.13047 0.00000 -0.00006 0.00007 0.00002 3.13048 D88 0.00410 -0.00000 0.00002 -0.00004 -0.00001 0.00409 D89 -2.92691 -0.00000 0.00027 0.00008 0.00035 -2.92656 D90 0.21629 0.00000 0.00027 0.00010 0.00038 0.21667 D91 0.22933 0.00000 0.00026 0.00017 0.00043 0.22976 D92 -2.91064 0.00000 0.00027 0.00019 0.00045 -2.91019 D93 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D94 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 D95 -0.00126 0.00000 -0.00000 0.00001 0.00001 -0.00125 D96 3.14070 0.00000 -0.00001 0.00001 0.00000 3.14070 D97 3.13968 -0.00000 0.00000 -0.00001 -0.00001 3.13967 D98 -0.00228 -0.00000 0.00001 -0.00001 -0.00000 -0.00228 D99 -0.00223 -0.00000 0.00001 -0.00001 0.00000 -0.00223 D100 3.13899 0.00000 0.00001 -0.00000 0.00001 3.13900 D101 -3.13064 0.00000 0.00001 0.00002 0.00004 -3.13060 D102 0.02409 0.00000 0.00002 0.00003 0.00006 0.02415 D103 0.00935 0.00000 0.00001 0.00000 0.00001 0.00936 D104 -3.11911 0.00000 0.00002 0.00001 0.00003 -3.11908 D105 3.13279 -0.00000 -0.00001 -0.00002 -0.00004 3.13275 D106 -0.00631 -0.00000 -0.00001 -0.00002 -0.00004 -0.00635 D107 -0.00723 -0.00000 -0.00001 -0.00001 -0.00001 -0.00724 D108 3.13685 -0.00000 -0.00001 -0.00001 -0.00002 3.13684 D109 -0.00521 0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D110 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D111 3.12345 -0.00000 -0.00001 -0.00001 -0.00002 3.12343 D112 -0.01144 -0.00000 -0.00001 -0.00001 -0.00002 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00001 3.14009 D116 0.00048 0.00000 0.00001 0.00000 0.00001 0.00049 D117 -0.00115 -0.00000 -0.00000 -0.00000 -0.00001 -0.00115 D118 -3.13987 -0.00000 0.00001 -0.00001 -0.00001 -3.13988 D119 3.13376 -0.00000 -0.00001 -0.00001 -0.00001 3.13375 D120 -0.00496 -0.00000 0.00000 -0.00002 -0.00001 -0.00498 D121 0.00323 0.00000 0.00000 0.00000 0.00001 0.00324 D122 -3.14123 0.00000 -0.00000 0.00001 0.00001 -3.14123 D123 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D124 -0.00162 0.00000 -0.00001 0.00001 -0.00000 -0.00162 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001526 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-3.900177D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762542 -1.702666 2.596015 2 9 0 -3.549759 -0.997075 1.767308 3 9 0 -6.992065 -0.956405 -1.398086 4 8 0 -0.814918 0.235616 -1.266422 5 7 0 -2.118012 2.018926 0.700407 6 7 0 1.555439 -1.053183 0.250003 7 7 0 -1.848071 2.725591 -0.421884 8 7 0 -3.657410 3.572199 0.623995 9 7 0 8.632064 0.992171 -1.669949 10 6 0 -1.513952 -0.222739 -0.135127 11 6 0 -0.878904 -1.581457 0.288210 12 6 0 -1.366085 0.817213 1.003281 13 6 0 -2.998744 -0.432996 -0.467647 14 6 0 -0.818786 -2.562039 -0.887494 15 6 0 0.489159 -1.409249 0.897548 16 6 0 -3.943100 -0.804626 0.487810 17 6 0 -3.470920 -0.248737 -1.767151 18 6 0 2.658554 -0.984783 1.075115 19 6 0 -5.286284 -0.986746 0.208946 20 6 0 -4.810143 -0.420925 -2.100104 21 6 0 -3.202379 2.529728 1.300658 22 6 0 2.416952 -1.301248 2.383384 23 6 0 -5.695610 -0.787024 -1.100051 24 6 0 3.953502 -0.574067 0.498802 25 6 0 -2.798253 3.644595 -0.421735 26 6 0 5.151743 -0.726239 1.207638 27 6 0 3.989655 -0.017063 -0.785383 28 6 0 6.357005 -0.323040 0.655859 29 6 0 5.189556 0.387636 -1.348660 30 6 0 6.378868 0.237063 -0.626891 31 6 0 7.624952 0.654425 -1.203927 32 1 0 -1.530686 -1.998313 1.060825 33 1 0 -0.311770 1.081024 1.105906 34 1 0 -1.733523 0.429152 1.952138 35 1 0 -0.159826 -2.178630 -1.667255 36 1 0 -1.814790 -2.714578 -1.309885 37 1 0 -0.436350 -3.527410 -0.547914 38 1 0 -1.011796 1.182645 -1.366635 39 1 0 -2.757910 0.030947 -2.532814 40 1 0 -5.983260 -1.272045 0.986441 41 1 0 -5.164122 -0.275461 -3.113351 42 1 0 -3.611593 2.120484 2.212893 43 1 0 3.101797 -1.308096 3.218297 44 1 0 -2.866061 4.390703 -1.200189 45 1 0 5.152416 -1.174004 2.195143 46 1 0 3.063239 0.096594 -1.335608 47 1 0 7.280139 -0.445634 1.210639 48 1 0 5.209102 0.820580 -2.342329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447534 0.000000 3 F 8.754638 4.676627 0.000000 4 O 4.600406 4.266427 6.292487 0.000000 5 N 5.073575 3.504917 6.083803 2.957475 0.000000 6 N 2.560134 5.326201 8.705481 3.095019 4.809881 7 N 5.960913 4.641826 6.400839 2.825000 1.353433 8 N 7.158843 4.711371 5.976370 4.773491 2.188206 9 N 9.348260 12.812832 15.747517 9.485815 11.056082 10 C 3.851201 2.891949 5.669485 1.406615 2.467400 11 C 2.834608 3.108489 6.372207 2.392223 3.829889 12 C 3.663010 2.940036 6.368983 2.406988 1.449565 13 C 5.014515 2.369985 4.133556 2.419541 2.855163 14 C 3.920963 4.117681 6.399073 2.823203 5.019427 15 C 1.745171 4.152015 7.838604 3.014790 4.311448 16 C 5.233935 1.352357 3.588291 3.734295 3.368767 17 C 6.250866 3.613672 3.610467 2.745846 3.614069 18 C 2.534434 6.246794 9.962529 4.363161 5.654931 19 C 6.542090 2.333264 2.343749 4.864565 4.394718 20 C 7.399406 4.108211 2.353796 4.133750 4.587298 21 C 5.942365 3.574461 5.813610 4.189608 1.340550 22 C 1.715641 6.006140 10.146331 5.111557 5.867015 23 C 7.497135 3.587555 1.341011 4.989451 4.890216 24 C 3.981742 7.621482 11.115297 5.148732 6.605115 25 C 7.097836 5.186692 6.301629 4.033391 2.089194 26 C 4.705962 8.723687 12.422353 6.530481 7.787332 27 C 4.968839 8.019939 11.038838 4.835201 6.607300 28 C 6.079933 9.991678 13.521003 7.446056 8.792764 29 C 6.287152 9.380955 12.255643 6.006962 7.762753 30 C 6.759645 10.287514 13.446225 7.222158 8.782581 31 C 8.190733 11.680320 14.706790 8.450486 10.020663 32 H 2.775448 2.361832 6.079348 3.304367 4.075912 33 H 3.335191 3.903911 7.419396 2.568231 2.075234 34 H 3.345081 2.316678 6.387177 3.352673 2.059622 35 H 4.387798 4.968294 6.945918 2.533456 5.201902 36 H 4.787761 3.927983 5.468376 3.115329 5.151628 37 H 3.827704 4.632080 7.092973 3.849666 5.928586 38 H 5.213050 4.584107 6.351390 0.972454 2.489124 39 H 6.457854 4.491649 4.493389 2.328273 3.849058 40 H 6.948525 2.570464 2.608310 5.836110 5.084530 41 H 8.352192 5.191120 2.597537 4.752675 5.393306 42 H 5.822054 3.149848 5.825290 4.845590 2.128077 43 H 2.452557 6.815079 11.104987 6.151131 6.682458 44 H 8.044070 6.188832 6.756822 4.634255 3.130043 45 H 4.439727 8.714483 12.666771 7.041203 8.080109 46 H 4.897775 7.386200 10.110482 3.881265 5.889488 47 H 6.780742 10.858207 14.517649 8.492931 9.729318 48 H 7.108158 9.844320 12.365992 6.147242 8.023769 6 7 8 9 10 6 N 0.000000 7 N 5.129761 0.000000 8 N 6.979099 2.254843 0.000000 9 N 7.612379 10.695590 12.765183 0.000000 10 C 3.202987 2.981026 4.424052 10.333118 0.000000 11 C 2.491297 4.471486 5.864556 10.045719 1.558402 12 C 3.549805 2.430086 3.603328 10.350834 1.548980 13 C 4.651907 3.361966 4.203226 11.779318 1.536029 14 C 3.034384 5.406963 6.926129 10.127350 2.553749 15 C 1.297324 4.929548 6.487194 8.869372 2.546895 16 C 5.509289 4.204655 4.388253 12.884842 2.574375 17 C 5.475429 3.645546 4.511309 12.166821 2.548313 18 C 1.379258 6.026405 7.801345 6.864878 4.410805 19 C 6.842169 5.099089 4.858959 14.183328 3.864270 20 C 6.814938 4.635823 4.969361 13.523121 3.842562 21 C 6.047972 2.199924 1.323507 12.298075 3.533884 22 C 2.314100 6.501953 7.983972 7.766395 4.791460 23 C 7.380461 5.253754 5.111694 14.448964 4.328483 24 C 2.458081 6.737482 8.667940 5.389390 5.515284 25 C 6.440107 1.321897 1.355339 11.800235 4.085075 26 C 3.735955 7.972946 9.819286 4.831778 6.818212 27 C 2.840946 6.460134 8.564272 4.832492 5.545703 28 C 4.873691 8.819238 10.745344 3.509281 7.911238 29 C 4.223564 7.473496 9.607373 3.509922 6.839754 30 C 5.069433 8.597519 10.649635 2.595197 7.921481 31 C 6.470612 9.728283 11.796033 1.159967 9.242906 32 H 3.327893 4.961293 5.978660 10.939909 2.140852 33 H 2.962074 2.720104 4.198988 9.365118 2.164533 34 H 3.988967 3.304956 3.917148 10.994631 2.197691 35 H 2.807960 5.334089 7.110201 9.346193 2.829590 36 H 4.068405 5.512267 6.830717 11.090824 2.771249 37 H 3.275010 6.411619 7.883720 10.194200 3.500353 38 H 3.768706 1.993136 4.083117 9.650509 1.934910 39 H 5.246369 3.541884 4.828562 11.462984 2.713059 40 H 7.577745 5.921508 5.385874 15.026336 4.725851 41 H 7.554436 5.219818 5.571572 13.929288 4.711299 42 H 6.373643 3.227726 2.152713 12.894056 3.924791 43 H 3.356632 7.350017 8.731241 7.731108 5.807632 44 H 7.161607 2.101109 2.150309 11.999066 4.924064 45 H 4.091017 8.429858 10.129561 5.633755 7.125695 46 H 2.471762 5.645129 7.815817 5.650280 4.742763 47 H 5.836448 9.800307 11.666924 3.491815 8.899258 48 H 4.855968 7.557835 9.746051 3.492593 7.152601 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526659 2.528286 0.000000 14 C 1.532133 3.910743 3.075925 0.000000 15 C 1.507497 2.900042 3.870697 2.495199 0.000000 16 C 3.167429 3.088216 1.393849 3.839440 4.492035 17 C 3.566398 3.638938 1.394852 3.627530 4.912192 18 C 3.672717 4.410223 5.889788 4.293188 2.217651 19 C 4.448029 4.387847 2.448930 4.862331 5.831674 20 C 4.743997 4.798491 2.438488 4.688893 6.168087 21 C 4.829641 2.528461 3.456313 6.032877 5.413454 22 C 3.915475 4.550157 6.181586 4.770560 2.436342 23 C 5.075337 5.073694 2.792554 5.194157 6.529084 24 C 4.940783 5.521610 7.020517 5.352437 3.585833 25 C 5.612445 3.475034 4.082775 6.531272 6.171622 26 C 6.159988 6.701200 8.326044 6.588396 4.722536 27 C 5.225208 5.707827 7.007972 5.441363 4.126003 28 C 7.353718 7.814538 9.423609 7.673789 5.972427 29 C 6.586569 6.978008 8.276345 6.709206 5.510715 30 C 7.537884 7.935889 9.402870 7.727168 6.302613 31 C 8.918588 9.259428 10.704556 9.041155 7.719746 32 H 1.093400 2.820920 2.634699 2.149543 2.110316 33 H 2.842371 1.091654 3.462392 4.183613 2.624187 34 H 2.746194 1.089004 2.863467 4.224627 3.071188 35 H 2.167378 4.190692 3.541999 1.090531 2.755239 36 H 2.171117 4.245659 2.704945 1.092568 3.447437 37 H 2.163721 4.705992 4.018421 1.092480 2.726267 38 H 3.224350 2.423956 2.714118 3.780144 3.754637 39 H 3.753490 3.880639 2.130295 3.631922 4.938117 40 H 5.161173 5.067897 3.424282 5.643359 6.474483 41 H 5.624885 5.706635 3.422488 5.391180 7.023701 42 H 4.987621 2.864259 3.752484 6.272016 5.568241 43 H 4.950366 5.420812 7.181127 5.813851 3.495996 44 H 6.467675 4.458143 4.880809 7.254635 7.021214 45 H 6.338710 6.919273 8.607030 6.861818 4.846139 46 H 4.581826 5.060494 6.146662 4.726442 3.725645 47 H 8.289207 8.740421 10.415001 8.629827 6.866148 48 H 7.053605 7.377412 8.512028 7.063575 6.143842 16 17 18 19 20 16 C 0.000000 17 C 2.369982 0.000000 18 C 6.630175 6.796373 0.000000 19 C 1.383863 2.783013 7.991915 0.000000 20 C 2.756137 1.390692 8.135194 2.424577 0.000000 21 C 3.511026 4.147702 6.837631 4.230849 4.780841 22 C 6.655081 7.280231 1.367512 8.010427 8.550294 23 C 2.364932 2.384119 8.634959 1.385969 1.384986 24 C 7.899975 7.769326 1.475709 9.253539 9.142168 25 C 4.683323 4.173806 7.310844 5.295033 4.836639 26 C 9.123621 9.133876 2.510059 10.488930 10.501121 27 C 8.072786 7.528460 2.483901 9.379340 8.906628 28 C 10.312727 10.122480 3.780505 11.670751 11.502613 29 C 9.391460 8.693903 3.763535 10.679808 10.060438 30 C 10.434113 9.927463 4.269716 11.758917 11.304746 31 C 11.781792 11.146806 5.704923 13.091588 12.513636 32 H 2.751904 3.850061 4.310125 3.981643 4.820214 33 H 4.138149 4.472466 3.618194 5.461319 5.724483 34 H 2.923815 4.160671 4.696671 4.203046 5.158380 35 H 4.565671 3.833772 4.109638 5.587601 4.990224 36 H 3.377770 3.005367 5.356418 4.164555 3.854534 37 H 4.558901 4.630859 4.321759 5.527176 5.584765 38 H 3.997594 2.873423 4.912367 5.045787 4.187703 39 H 3.350676 1.082980 6.586876 3.865957 2.145480 40 H 2.151595 3.865395 8.647041 1.082436 3.409892 41 H 3.839176 2.163308 8.901721 3.399780 1.083111 42 H 3.412048 4.633977 7.088861 4.058974 5.147545 43 H 7.572293 8.317304 2.212290 8.917363 9.574511 44 H 5.567836 4.712929 8.037053 6.063011 5.266979 45 H 9.261741 9.535084 2.740368 10.627630 10.875149 46 H 7.295604 6.557493 2.672963 8.560012 7.927321 47 H 11.252220 11.157565 4.654900 12.617891 12.535411 48 H 9.716676 8.764534 4.630719 10.951190 10.098776 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793792 8.843778 0.000000 24 C 7.841120 2.537997 9.782998 0.000000 25 C 2.091144 7.715466 5.337980 8.014406 0.000000 26 C 8.966679 3.031846 11.090275 1.400495 9.217455 27 C 7.909682 3.763456 9.720916 1.400246 7.721118 28 C 9.996794 4.411944 12.188685 2.421674 10.036039 29 C 9.057153 4.946495 10.951186 2.421945 8.675947 30 C 10.038529 5.208160 12.127063 2.794193 9.791471 31 C 11.270351 6.619420 13.398729 4.229423 10.871804 32 H 4.832725 4.221245 4.845947 5.693915 5.970521 33 H 3.239181 3.840976 6.110776 4.615241 3.884351 34 H 2.644690 4.517378 5.147142 5.954905 4.136181 35 H 6.343049 4.880293 5.736131 4.917915 6.513260 36 H 6.020222 5.791837 4.338233 6.412981 6.495774 37 H 6.910648 4.657213 5.956038 5.393389 7.551964 38 H 3.705096 5.655854 5.088102 5.587493 3.185194 39 H 4.597496 7.261057 3.369268 7.389167 4.185300 40 H 4.720752 8.515625 2.161350 9.973174 6.024995 41 H 5.585785 9.420139 2.144190 9.811620 5.311212 42 H 1.080328 6.934023 4.875687 8.211539 3.150508 43 H 7.625541 1.079879 9.813971 2.942763 8.519951 44 H 3.135374 8.552808 5.901291 8.604764 1.080401 45 H 9.182611 2.744884 11.344062 2.162150 9.658162 46 H 7.219972 4.025239 8.806458 2.146489 6.912348 47 H 10.896975 5.075233 13.184305 3.404367 10.998572 48 H 9.324460 5.884778 11.092357 3.404937 8.705255 26 27 28 29 30 26 C 0.000000 27 C 2.413610 0.000000 28 C 1.385528 2.788395 0.000000 29 C 2.788693 1.385939 2.426128 0.000000 30 C 2.408171 2.407912 1.399872 1.399316 0.000000 31 C 3.720033 3.720411 2.453963 2.454236 1.435230 32 H 6.804012 6.148821 8.073798 7.527286 8.390849 33 H 5.755564 4.825456 6.829824 6.063850 6.962722 34 H 7.021118 6.359866 8.228170 7.669812 8.514645 35 H 6.211860 4.761120 7.163041 5.941642 7.047869 36 H 7.669680 6.422092 8.738526 7.660685 8.735828 37 H 6.492711 5.654064 7.607018 6.900696 7.786186 38 H 6.946937 5.176066 7.788248 6.252130 7.487541 39 H 8.782193 6.970327 9.663055 8.043113 9.335724 40 H 11.150565 10.206535 12.381116 11.534255 12.557964 41 H 11.193356 9.448695 12.122111 10.523901 11.818875 42 H 9.268787 8.446166 10.381142 9.651303 10.555613 43 H 2.929775 4.299361 4.258263 5.300127 5.283198 44 H 9.811519 8.160962 10.522796 8.996642 10.151360 45 H 1.084279 3.402067 2.131800 3.872808 3.385140 46 H 3.392198 1.083472 3.871813 2.146183 3.393437 47 H 2.146816 3.872346 1.083967 3.408062 2.157517 48 H 3.872752 2.147738 3.408032 1.084066 2.156750 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277009 3.312114 0.000000 34 H 9.878894 2.593871 1.778321 0.000000 35 H 8.297207 3.058463 4.282389 4.730439 0.000000 36 H 10.023479 2.492793 4.743596 4.531052 1.775910 37 H 9.105091 2.474622 4.897785 4.856675 1.774428 38 H 8.654415 4.034886 2.571735 3.478921 3.480574 39 H 10.486109 4.305603 4.508497 4.617654 3.518730 40 H 13.917342 4.512029 6.141416 4.678344 6.463465 41 H 12.964220 5.796018 6.571720 6.158300 5.545830 42 H 11.835705 4.756250 3.632454 2.540815 6.741856 43 H 6.623178 5.156645 4.671459 5.291646 5.938403 44 H 11.136478 6.907600 4.774563 5.187841 7.120253 45 H 4.583696 6.828618 6.010734 7.074272 6.644344 46 H 4.597580 5.588889 4.280278 5.824842 3.959139 47 H 2.675660 8.947843 7.744594 9.086318 8.163248 48 H 2.675798 8.059303 6.514460 8.172864 6.186791 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979493 4.815191 0.000000 39 H 3.150069 4.689496 2.394848 0.000000 40 H 4.972942 6.181353 6.023115 4.948315 0.000000 41 H 4.518828 6.285576 4.734860 2.494146 4.297959 42 H 6.246301 7.042934 4.522334 5.255157 4.317202 43 H 6.830479 5.623894 6.644324 8.318923 9.355252 44 H 7.183469 8.308157 3.709129 4.560161 6.823854 45 H 7.949877 6.655613 7.499172 9.294017 11.201511 46 H 5.630143 5.099116 4.217390 5.943348 9.439503 47 H 9.706640 8.493176 8.834581 10.723945 13.291010 48 H 7.930847 7.348202 6.307348 8.008314 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043159 0.000000 43 H 10.463342 7.604972 0.000000 44 H 5.542054 4.166394 9.360270 0.000000 45 H 11.636944 9.362789 2.295618 10.333936 0.000000 46 H 8.425453 7.825686 4.765783 7.322179 4.294798 47 H 13.175184 11.234736 4.715196 11.495548 2.454990 48 H 10.459425 10.012215 6.316055 8.902725 4.956837 46 47 48 46 H 0.000000 47 H 4.955767 0.000000 48 H 2.478381 4.303030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833591 0.0627303 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 3103.0192205728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9771010760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000009 -0.000006 0.000005 Rot= 1.000000 0.000004 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 3.55D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3013 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2286 2029. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558401 A.U. after 5 cycles NFock= 5 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 -0.000002439 0.000001770 -0.000004582 2 9 0.000000113 -0.000001340 -0.000003808 3 9 0.000002446 0.000002083 0.000002096 4 8 0.000006222 0.000000018 0.000000666 5 7 0.000006316 -0.000000164 0.000003235 6 7 0.000004436 0.000003420 -0.000001054 7 7 0.000006329 0.000003113 0.000001452 8 7 0.000004181 0.000002863 0.000011205 9 7 0.000000747 0.000004138 -0.000001557 10 6 -0.000000555 -0.000000231 -0.000000308 11 6 0.000000878 -0.000002433 -0.000000974 12 6 -0.000000741 0.000001957 0.000003344 13 6 -0.000000994 0.000001853 -0.000009126 14 6 -0.000000273 -0.000001287 -0.000007022 15 6 -0.000002676 -0.000006306 0.000004270 16 6 -0.000007401 -0.000003804 0.000008443 17 6 0.000001385 0.000002436 0.000003873 18 6 -0.000007203 -0.000000787 -0.000005776 19 6 0.000008695 0.000000539 0.000006312 20 6 -0.000003869 0.000001730 0.000002388 21 6 -0.000007423 -0.000002459 -0.000001744 22 6 0.000004490 -0.000006185 0.000000112 23 6 -0.000003611 0.000003266 -0.000008884 24 6 0.000002681 -0.000000459 0.000000640 25 6 -0.000008627 -0.000007233 0.000008673 26 6 0.000003572 -0.000001858 -0.000000649 27 6 -0.000000224 0.000003578 -0.000007370 28 6 -0.000001181 -0.000003056 0.000003556 29 6 -0.000001352 0.000000747 0.000001097 30 6 0.000000757 0.000004084 -0.000006240 31 6 -0.000003595 -0.000003247 0.000002425 32 1 0.000001530 -0.000000008 -0.000002977 33 1 0.000000662 -0.000002697 0.000002198 34 1 -0.000000156 -0.000002447 0.000000668 35 1 -0.000000316 0.000002279 -0.000002009 36 1 0.000000075 0.000002388 -0.000002458 37 1 -0.000001240 0.000001374 -0.000003553 38 1 -0.000002555 0.000002936 0.000001073 39 1 -0.000000443 0.000002624 0.000001058 40 1 -0.000001423 -0.000001514 -0.000000858 41 1 -0.000001328 0.000004088 0.000000441 42 1 0.000000715 -0.000000964 0.000003931 43 1 0.000001461 -0.000004941 -0.000002755 44 1 0.000001322 0.000000717 0.000006303 45 1 0.000000008 -0.000003043 -0.000003233 46 1 0.000000702 0.000001157 0.000000540 47 1 0.000000614 -0.000001762 -0.000002209 48 1 -0.000000712 0.000003069 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011205 RMS 0.000003636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005971 RMS 0.000001623 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.87D-09 DEPred=-3.90D-09 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.14D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00324 0.00351 0.00543 0.00717 Eigenvalues --- 0.00760 0.00937 0.01298 0.01445 0.01497 Eigenvalues --- 0.01757 0.01818 0.01837 0.02087 0.02100 Eigenvalues --- 0.02146 0.02152 0.02159 0.02167 0.02189 Eigenvalues --- 0.02196 0.02207 0.02215 0.02217 0.02222 Eigenvalues --- 0.02247 0.02253 0.02277 0.02286 0.02300 Eigenvalues --- 0.02441 0.02474 0.02509 0.02731 0.03817 Eigenvalues --- 0.04454 0.04917 0.05136 0.05362 0.05540 Eigenvalues --- 0.05613 0.05692 0.06018 0.06523 0.06682 Eigenvalues --- 0.07368 0.07845 0.08399 0.09319 0.12788 Eigenvalues --- 0.14734 0.15580 0.15908 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16027 0.16097 0.16191 0.16322 0.16993 Eigenvalues --- 0.17643 0.19243 0.20194 0.21947 0.22358 Eigenvalues --- 0.22730 0.22981 0.23500 0.23877 0.24101 Eigenvalues --- 0.24348 0.24679 0.24747 0.25006 0.25085 Eigenvalues --- 0.25109 0.25249 0.25876 0.26126 0.27194 Eigenvalues --- 0.27615 0.28827 0.28997 0.29903 0.31070 Eigenvalues --- 0.31655 0.32614 0.33457 0.33962 0.34509 Eigenvalues --- 0.34541 0.34637 0.34707 0.34899 0.35183 Eigenvalues --- 0.35435 0.35493 0.35499 0.35597 0.35651 Eigenvalues --- 0.35689 0.35834 0.35904 0.36020 0.36062 Eigenvalues --- 0.36829 0.39692 0.40710 0.41970 0.42629 Eigenvalues --- 0.43089 0.43353 0.44799 0.45735 0.46647 Eigenvalues --- 0.46694 0.46928 0.47634 0.47682 0.47854 Eigenvalues --- 0.48521 0.48991 0.49606 0.51102 0.52401 Eigenvalues --- 0.52810 0.53502 0.55253 0.56915 0.61516 Eigenvalues --- 0.63711 0.67759 1.29234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.22082626D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94160 0.05840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00000 0.00000 -0.00002 -0.00002 3.29788 R2 3.24209 0.00000 -0.00000 0.00001 0.00001 3.24210 R3 2.55558 -0.00000 0.00000 -0.00001 -0.00001 2.55558 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00001 0.00001 2.65812 R6 1.83767 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00001 0.00001 2.55762 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R10 2.45159 0.00000 -0.00000 0.00000 0.00000 2.45159 R11 2.60642 -0.00000 0.00000 -0.00001 -0.00001 2.60641 R12 2.49802 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50107 -0.00001 0.00000 -0.00001 -0.00001 2.50106 R14 2.56122 -0.00000 0.00000 -0.00001 -0.00001 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92715 0.00000 -0.00000 0.00001 0.00001 2.92716 R18 2.90267 0.00000 -0.00000 0.00001 0.00001 2.90269 R19 2.89531 0.00000 -0.00000 0.00001 0.00001 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63399 0.00001 -0.00000 0.00001 0.00001 2.63401 R25 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63588 R26 2.06081 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61512 -0.00001 -0.00000 -0.00001 -0.00001 2.61511 R30 2.62803 0.00000 -0.00000 0.00001 0.00001 2.62803 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58422 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00001 0.00001 2.78869 R34 2.61910 0.00001 0.00000 0.00001 0.00001 2.61911 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61724 -0.00000 0.00000 -0.00001 -0.00001 2.61724 R37 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61827 -0.00000 0.00000 -0.00001 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61905 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64538 0.00000 0.00000 0.00001 0.00001 2.64538 R48 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71219 -0.00000 -0.00000 -0.00000 -0.00000 2.71219 A1 1.56190 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.87508 -0.00000 -0.00000 -0.00000 -0.00001 1.87507 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26780 -0.00000 0.00000 -0.00001 -0.00001 2.26779 A6 1.95235 -0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79213 -0.00000 -0.00000 -0.00001 -0.00001 1.79213 A8 1.79118 -0.00000 -0.00000 0.00000 0.00000 1.79118 A9 1.87556 -0.00000 0.00000 -0.00001 -0.00001 1.87555 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92931 0.00000 0.00000 0.00002 0.00002 1.92933 A12 1.92496 -0.00000 -0.00000 0.00000 -0.00000 1.92496 A13 1.91067 0.00000 -0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00001 -0.00001 1.92119 A15 1.94501 0.00000 0.00000 -0.00001 -0.00000 1.94500 A16 1.96061 -0.00000 0.00000 -0.00001 -0.00001 1.96060 A17 1.85609 0.00000 -0.00000 0.00000 0.00000 1.85609 A18 1.92589 0.00000 -0.00000 0.00001 0.00001 1.92590 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 -0.00000 0.00001 0.00001 1.93212 A22 1.89683 0.00000 0.00000 0.00001 0.00001 1.89684 A23 1.87805 -0.00000 0.00000 -0.00001 -0.00001 1.87804 A24 1.90026 -0.00000 -0.00000 0.00000 -0.00000 1.90026 A25 1.94863 -0.00000 0.00000 -0.00001 -0.00001 1.94862 A26 1.90718 0.00000 -0.00000 0.00000 0.00000 1.90718 A27 2.14483 -0.00000 0.00000 -0.00002 -0.00002 2.14481 A28 2.10694 0.00000 -0.00000 0.00001 0.00001 2.10695 A29 2.03141 0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00001 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91852 -0.00000 -0.00000 -0.00000 -0.00000 1.91852 A33 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89801 0.00000 -0.00000 0.00001 0.00001 1.89801 A35 1.89222 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11338 A38 2.18399 -0.00000 0.00000 -0.00001 -0.00001 2.18398 A39 2.08224 -0.00000 -0.00000 0.00000 -0.00000 2.08224 A40 2.04231 0.00000 -0.00000 0.00001 0.00001 2.04231 A41 2.15863 -0.00000 0.00000 -0.00001 -0.00001 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 -0.00000 0.00000 0.00000 2.09061 A45 2.00373 0.00000 -0.00000 0.00000 0.00000 2.00373 A46 2.07373 0.00000 -0.00000 0.00001 0.00001 2.07373 A47 2.20564 -0.00000 0.00000 -0.00001 -0.00001 2.20563 A48 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 A49 2.11170 0.00000 0.00000 0.00001 0.00001 2.11171 A50 2.12493 -0.00000 -0.00000 -0.00001 -0.00001 2.12492 A51 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06636 A52 2.12007 0.00000 -0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 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0.00004 -0.00081 D25 3.13546 -0.00000 -0.00000 -0.00002 -0.00002 3.13544 D26 0.01437 0.00000 0.00000 0.00007 0.00007 0.01444 D27 -3.13391 0.00000 0.00000 -0.00001 -0.00001 -3.13392 D28 -0.00837 -0.00000 -0.00001 -0.00006 -0.00007 -0.00844 D29 3.13862 -0.00000 -0.00000 -0.00001 -0.00001 3.13861 D30 -0.92015 -0.00000 -0.00000 -0.00001 -0.00001 -0.92017 D31 1.25127 -0.00000 -0.00000 -0.00001 -0.00001 1.25126 D32 -2.98622 -0.00000 -0.00000 -0.00001 -0.00002 -2.98623 D33 -2.99094 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D34 -0.81952 0.00000 -0.00000 0.00000 0.00000 -0.81952 D35 1.22618 -0.00000 -0.00000 -0.00000 -0.00000 1.22618 D36 1.17584 0.00000 -0.00000 0.00000 0.00000 1.17584 D37 -2.93593 0.00000 -0.00000 0.00001 0.00001 -2.93592 D38 -0.89023 0.00000 -0.00000 0.00000 0.00000 -0.89023 D39 1.23054 0.00000 0.00000 0.00002 0.00002 1.23057 D40 -0.85357 0.00000 0.00000 0.00000 0.00001 -0.85356 D41 -2.96073 0.00000 0.00000 0.00001 0.00001 -2.96072 D42 -2.99788 0.00000 0.00000 0.00001 0.00001 -2.99788 D43 1.20119 -0.00000 0.00000 -0.00001 -0.00001 1.20118 D44 -0.90597 -0.00000 0.00000 -0.00001 -0.00001 -0.90598 D45 -0.88776 0.00000 0.00000 0.00001 0.00001 -0.88775 D46 -2.97187 -0.00000 0.00000 -0.00001 -0.00001 -2.97188 D47 1.20416 -0.00000 0.00000 -0.00001 -0.00001 1.20415 D48 -3.07069 0.00000 0.00000 0.00001 0.00002 -3.07068 D49 0.06467 -0.00000 0.00001 -0.00001 -0.00001 0.06466 D50 1.14971 0.00000 0.00000 0.00001 0.00002 1.14972 D51 -1.99812 -0.00000 0.00001 -0.00001 -0.00001 -1.99812 D52 -0.96898 0.00000 0.00001 0.00001 0.00002 -0.96896 D53 2.16639 0.00000 0.00001 -0.00001 -0.00000 2.16638 D54 1.11842 -0.00000 -0.00000 0.00007 0.00007 1.11849 D55 -0.98389 -0.00000 -0.00000 0.00007 0.00007 -0.98382 D56 -3.07171 0.00000 -0.00000 0.00007 0.00007 -3.07164 D57 -1.07240 0.00000 -0.00000 0.00007 0.00007 -1.07232 D58 3.10847 0.00000 -0.00000 0.00008 0.00008 3.10855 D59 1.02066 0.00000 -0.00000 0.00008 0.00008 1.02073 D60 -3.12415 -0.00000 -0.00000 0.00007 0.00007 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3.14071 D97 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00001 -0.00001 -0.00229 D99 -0.00223 0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D101 -3.13060 0.00000 -0.00000 0.00002 0.00002 -3.13058 D102 0.02415 0.00000 -0.00000 0.00002 0.00001 0.02416 D103 0.00936 0.00000 -0.00000 0.00000 0.00000 0.00936 D104 -3.11908 0.00000 -0.00000 0.00000 0.00000 -3.11907 D105 3.13275 -0.00000 0.00000 -0.00002 -0.00001 3.13274 D106 -0.00635 -0.00000 0.00000 -0.00002 -0.00001 -0.00637 D107 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D108 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D109 -0.00521 -0.00000 0.00000 -0.00000 0.00000 -0.00521 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12343 -0.00000 0.00000 0.00000 0.00000 3.12343 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13988 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 D119 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00499 D121 0.00324 0.00000 -0.00000 0.00001 0.00000 0.00324 D122 -3.14123 0.00000 -0.00000 0.00001 0.00001 -3.14121 D123 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D124 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00161 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.928771D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762538 -1.702641 2.596017 2 9 0 -3.549731 -0.997055 1.767304 3 9 0 -6.992086 -0.956276 -1.398031 4 8 0 -0.814871 0.235590 -1.266423 5 7 0 -2.117992 2.018912 0.700409 6 7 0 1.555438 -1.053190 0.250003 7 7 0 -1.848088 2.725563 -0.421904 8 7 0 -3.657418 3.572155 0.624007 9 7 0 8.632048 0.992271 -1.669910 10 6 0 -1.513935 -0.222758 -0.135140 11 6 0 -0.878900 -1.581479 0.288201 12 6 0 -1.366069 0.817196 1.003274 13 6 0 -2.998734 -0.432999 -0.467665 14 6 0 -0.818788 -2.562060 -0.887507 15 6 0 0.489160 -1.409271 0.897549 16 6 0 -3.943088 -0.804601 0.487816 17 6 0 -3.470920 -0.248735 -1.767159 18 6 0 2.658553 -0.984793 1.075107 19 6 0 -5.286278 -0.986675 0.208969 20 6 0 -4.810157 -0.420884 -2.100093 21 6 0 -3.202380 2.529681 1.300655 22 6 0 2.416963 -1.301272 2.383376 23 6 0 -5.695618 -0.786942 -1.100026 24 6 0 3.953505 -0.574078 0.498793 25 6 0 -2.798306 3.644531 -0.421757 26 6 0 5.151738 -0.726215 1.207650 27 6 0 3.989663 -0.017097 -0.785404 28 6 0 6.356998 -0.323003 0.655883 29 6 0 5.189566 0.387613 -1.348668 30 6 0 6.378870 0.237081 -0.626879 31 6 0 7.624950 0.654469 -1.203898 32 1 0 -1.530686 -1.998329 1.060816 33 1 0 -0.311751 1.080992 1.105913 34 1 0 -1.733523 0.429132 1.952123 35 1 0 -0.159767 -2.178684 -1.667231 36 1 0 -1.814783 -2.714529 -1.309942 37 1 0 -0.436431 -3.527456 -0.547912 38 1 0 -1.011790 1.182608 -1.366675 39 1 0 -2.757910 0.030914 -2.532833 40 1 0 -5.983259 -1.271950 0.986469 41 1 0 -5.164149 -0.275413 -3.113335 42 1 0 -3.611570 2.120461 2.212911 43 1 0 3.101817 -1.308134 3.218282 44 1 0 -2.866135 4.390629 -1.200218 45 1 0 5.152402 -1.173963 2.195163 46 1 0 3.063252 0.096530 -1.335641 47 1 0 7.280128 -0.445567 1.210676 48 1 0 5.209119 0.820541 -2.342345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447503 0.000000 3 F 8.754637 4.676625 0.000000 4 O 4.600370 4.266424 6.292523 0.000000 5 N 5.073533 3.504882 6.083748 2.957498 0.000000 6 N 2.560128 5.326171 8.705490 3.094974 4.809861 7 N 5.960890 4.641778 6.400741 2.825017 1.353437 8 N 7.158793 4.711306 5.976231 4.773518 2.188204 9 N 9.348255 12.812790 15.747518 9.485760 11.056029 10 C 3.851182 2.891936 5.669487 1.406619 2.467409 11 C 2.834609 3.108478 6.372229 2.392216 3.829893 12 C 3.662973 2.940005 6.368951 2.406992 1.449565 13 C 5.014509 2.369988 4.133552 2.419563 2.855165 14 C 3.920986 4.117683 6.399123 2.823196 5.019433 15 C 1.745163 4.151992 7.838618 3.014770 4.311443 16 C 5.233919 1.352353 3.588288 3.734313 3.368738 17 C 6.250865 3.613672 3.610467 2.745889 3.614074 18 C 2.534432 6.246765 9.962532 4.363115 5.654911 19 C 6.542078 2.333262 2.343748 4.864586 4.394667 20 C 7.399411 4.108213 2.353795 4.133796 4.587283 21 C 5.942314 3.574392 5.813491 4.189624 1.340551 22 C 1.715645 6.006125 10.146343 5.111530 5.867011 23 C 7.497134 3.587557 1.341010 4.989484 4.890173 24 C 3.981742 7.621455 11.115304 5.148685 6.605098 25 C 7.097803 5.186612 6.301455 4.033405 2.089191 26 C 4.705958 8.723653 12.422357 6.530431 7.787297 27 C 4.968843 8.019919 11.038849 4.835161 6.607301 28 C 6.079927 9.991641 13.521008 7.446005 8.792725 29 C 6.287152 9.380933 12.255657 6.006924 7.762748 30 C 6.759642 10.287484 13.446235 7.222114 8.782556 31 C 8.190728 11.680286 14.706799 8.450441 10.020630 32 H 2.775455 2.361825 6.079366 3.304364 4.075910 33 H 3.335134 3.903874 7.419371 2.568232 2.075243 34 H 3.345053 2.316631 6.387126 3.352674 2.059613 35 H 4.387772 4.968313 6.946030 2.533481 5.201940 36 H 4.787799 3.928003 5.468425 3.115272 5.151593 37 H 3.827762 4.632040 7.092974 3.849674 5.928587 38 H 5.213044 4.584092 6.351358 0.972456 2.489161 39 H 6.457853 4.491646 4.493392 2.328323 3.849089 40 H 6.948519 2.570473 2.608298 5.836132 5.084475 41 H 8.352203 5.191122 2.597536 4.752729 5.393296 42 H 5.822002 3.149809 5.825213 4.845620 2.128086 43 H 2.452565 6.815071 11.105000 6.151106 6.682464 44 H 8.044042 6.188750 6.756626 4.634266 3.130039 45 H 4.439718 8.714441 12.666769 7.041148 8.080060 46 H 4.897779 7.386186 10.110495 3.881233 5.889511 47 H 6.780737 10.858169 14.517654 8.492880 9.729270 48 H 7.108160 9.844304 12.366010 6.147213 8.023777 6 7 8 9 10 6 N 0.000000 7 N 5.129759 0.000000 8 N 6.979080 2.254844 0.000000 9 N 7.612384 10.695564 12.765142 0.000000 10 C 3.202968 2.981021 4.424047 10.333092 0.000000 11 C 2.491294 4.471486 5.864544 10.045722 1.558400 12 C 3.549783 2.430091 3.603322 10.350792 1.548985 13 C 4.651899 3.361934 4.203198 11.779299 1.536035 14 C 3.034397 5.406959 6.926117 10.127375 2.553746 15 C 1.297326 4.929558 6.487183 8.869378 2.546890 16 C 5.509277 4.204602 4.388183 12.884820 2.574374 17 C 5.475433 3.645511 4.511281 12.166816 2.548324 18 C 1.379252 6.026409 7.801331 6.864878 4.410788 19 C 6.842162 5.099006 4.858845 14.183308 3.864266 20 C 6.814951 4.635763 4.969295 13.523126 3.842574 21 C 6.047947 2.199928 1.323504 12.298032 3.533875 22 C 2.314099 6.501974 7.983971 7.766386 4.791459 23 C 7.380466 5.253668 5.111583 14.448958 4.328485 24 C 2.458083 6.737492 8.667934 5.389386 5.515270 25 C 6.440103 1.321898 1.355336 11.800227 4.085055 26 C 3.735957 7.972941 9.819260 4.831781 6.818193 27 C 2.840952 6.460159 8.564288 4.832485 5.545695 28 C 4.873695 8.819231 10.745316 3.509289 7.911217 29 C 4.223572 7.473519 9.607387 3.509913 6.839747 30 C 5.069440 8.597523 10.649626 2.595195 7.921467 31 C 6.470620 9.728279 11.796015 1.159967 9.242889 32 H 3.327891 4.961286 5.978636 10.939914 2.140851 33 H 2.962044 2.720142 4.199002 9.365074 2.164537 34 H 3.988954 3.304955 3.917124 10.994604 2.197691 35 H 2.807926 5.334127 7.110239 9.346174 2.829616 36 H 4.068398 5.512198 6.830656 11.090817 2.771208 37 H 3.275088 6.411623 7.883694 10.194318 3.500347 38 H 3.768700 1.993163 4.083148 9.650482 1.934911 39 H 5.246372 3.541883 4.828576 11.462983 2.713072 40 H 7.577743 5.921424 5.385746 15.026318 4.725851 41 H 7.554458 5.219763 5.571512 13.929306 4.711314 42 H 6.373620 3.227734 2.152704 12.894002 3.924804 43 H 3.356630 7.350050 8.731251 7.731090 5.807637 44 H 7.161607 2.101104 2.150308 11.999069 4.924040 45 H 4.091013 8.429841 10.129517 5.633764 7.125669 46 H 2.471767 5.645175 7.815856 5.650272 4.742762 47 H 5.836453 9.800292 11.666885 3.491825 8.899237 48 H 4.855978 7.557868 9.746081 3.492578 7.152600 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526665 2.528289 0.000000 14 C 1.532136 3.910746 3.075928 0.000000 15 C 1.507497 2.900036 3.870701 2.495210 0.000000 16 C 3.167434 3.088196 1.393856 3.839456 4.492030 17 C 3.566410 3.638943 1.394847 3.627542 4.912204 18 C 3.672714 4.410204 5.889781 4.293195 2.217650 19 C 4.448039 4.387814 2.448928 4.862362 5.831674 20 C 4.744019 4.798487 2.438488 4.688926 6.168106 21 C 4.829623 2.528454 3.456284 6.032859 5.413438 22 C 3.915481 4.550156 6.181595 4.770571 2.436344 23 C 5.075356 5.073670 2.792551 5.194197 6.529095 24 C 4.940784 5.521595 7.020511 5.352446 3.585839 25 C 5.612427 3.475031 4.082711 6.531246 6.171622 26 C 6.159988 6.701171 8.326035 6.588413 4.722537 27 C 5.225210 5.707826 7.007969 5.441366 4.126015 28 C 7.353719 7.814506 9.423598 7.673809 5.972429 29 C 6.586573 6.978003 8.276342 6.709215 5.510726 30 C 7.537888 7.935869 9.402863 7.727186 6.302621 31 C 8.918593 9.259401 10.704546 9.041177 7.719754 32 H 1.093399 2.820920 2.634706 2.149547 2.110313 33 H 2.842369 1.091654 3.462397 4.183615 2.624173 34 H 2.746193 1.089004 2.863460 4.224627 3.071185 35 H 2.167377 4.190711 3.542049 1.090530 2.755213 36 H 2.171115 4.245632 2.704913 1.092568 3.447444 37 H 2.163722 4.705997 4.018396 1.092480 2.726313 38 H 3.224353 2.423984 2.714103 3.780131 3.754650 39 H 3.753495 3.880660 2.130290 3.631914 4.938129 40 H 5.161189 5.067865 3.424285 5.643397 6.474487 41 H 5.624911 5.706635 3.422488 5.391218 7.023726 42 H 4.987620 2.864262 3.752494 6.272019 5.568229 43 H 4.950373 5.420820 7.181141 5.813861 3.495999 44 H 6.467656 4.458139 4.880738 7.254606 7.021216 45 H 6.338705 6.919232 8.607015 6.861835 4.846133 46 H 4.581827 5.060511 6.146663 4.726432 3.725657 47 H 8.289210 8.740384 10.414990 8.629853 6.866151 48 H 7.053612 7.377416 8.512029 7.063583 6.143857 16 17 18 19 20 16 C 0.000000 17 C 2.369987 0.000000 18 C 6.630162 6.796374 0.000000 19 C 1.383859 2.783013 7.991905 0.000000 20 C 2.756142 1.390696 8.135202 2.424579 0.000000 21 C 3.510953 4.147673 6.837612 4.230741 4.780781 22 C 6.655080 7.280244 1.367514 8.010428 8.550313 23 C 2.364935 2.384117 8.634959 1.385973 1.384982 24 C 7.899965 7.769329 1.475712 9.253531 9.142180 25 C 4.683228 4.173732 7.310851 5.294893 4.836523 26 C 9.123605 9.133877 2.510060 10.488918 10.501131 27 C 8.072781 7.528466 2.483906 9.379336 8.906643 28 C 10.312709 10.122482 3.780505 11.670736 11.502623 29 C 9.391455 8.693912 3.763537 10.679805 10.060456 30 C 10.434101 9.927468 4.269718 11.758908 11.304760 31 C 11.781778 11.146811 5.704923 13.091577 12.513650 32 H 2.751909 3.850069 4.310125 3.981653 4.820229 33 H 4.138129 4.472479 3.618166 5.461289 5.724488 34 H 2.923777 4.160663 4.696666 4.202995 5.158359 35 H 4.565726 3.833853 4.109589 5.587677 4.990327 36 H 3.377787 3.005325 5.356415 4.164595 3.854531 37 H 4.558872 4.630842 4.321834 5.527157 5.584759 38 H 3.997580 2.873404 4.912366 5.045760 4.187682 39 H 3.350680 1.082980 6.586878 3.865956 2.145484 40 H 2.151596 3.865395 8.647036 1.082437 3.409890 41 H 3.839182 2.163314 8.901738 3.399781 1.083112 42 H 3.412015 4.633987 7.088839 4.058907 5.147529 43 H 7.572297 8.317321 2.212292 8.917368 9.574532 44 H 5.567738 4.712843 8.037067 6.062863 5.266845 45 H 9.261718 9.535079 2.740364 10.627610 10.875153 46 H 7.295604 6.557501 2.672966 8.560012 7.927337 47 H 11.252201 11.157567 4.654901 12.617876 12.535422 48 H 9.716676 8.764546 4.630723 10.951192 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886618 0.000000 23 C 4.793693 8.843789 0.000000 24 C 7.841110 2.537997 9.783001 0.000000 25 C 2.091140 7.715489 5.337829 8.014426 0.000000 26 C 8.966650 3.031834 11.090275 1.400495 9.217461 27 C 7.909691 3.763463 9.720922 1.400249 7.721158 28 C 9.996762 4.411929 12.188684 2.421672 10.036046 29 C 9.057159 4.946495 10.951194 2.421943 8.675988 30 C 10.038514 5.208154 12.127067 2.794192 9.791494 31 C 11.270328 6.619410 13.398732 4.229420 10.871821 32 H 4.832697 4.221254 4.845963 5.693919 5.970490 33 H 3.239192 3.840960 6.110759 4.615221 3.884387 34 H 2.644666 4.517390 5.147102 5.954904 4.136164 35 H 6.343071 4.880247 5.736229 4.917868 6.513289 36 H 6.020165 5.791854 4.338265 6.412971 6.495678 37 H 6.910614 4.657275 5.956031 5.393475 7.551938 38 H 3.705123 5.655873 5.088072 5.587492 3.185211 39 H 4.597502 7.261071 3.369266 7.389172 4.185273 40 H 4.720635 8.515630 2.161349 9.973171 6.024849 41 H 5.585731 9.420164 2.144186 9.811641 5.311099 42 H 1.080328 6.934013 4.875634 8.211523 3.150502 43 H 7.625551 1.079879 9.813985 2.942760 8.519989 44 H 3.135371 8.552837 5.901123 8.604792 1.080400 45 H 9.182566 2.744860 11.344056 2.162149 9.658153 46 H 7.220002 4.025249 8.806466 2.146489 6.912406 47 H 10.896935 5.075217 13.184304 3.404367 10.998571 48 H 9.324480 5.884782 11.092369 3.404936 8.705310 26 27 28 29 30 26 C 0.000000 27 C 2.413614 0.000000 28 C 1.385525 2.788398 0.000000 29 C 2.788693 1.385938 2.426128 0.000000 30 C 2.408171 2.407913 1.399875 1.399315 0.000000 31 C 3.720031 3.720410 2.453964 2.454234 1.435228 32 H 6.804015 6.148826 8.073800 7.527292 8.390855 33 H 5.755524 4.825458 6.829784 6.063847 6.962698 34 H 7.021103 6.359877 8.228152 7.669818 8.514638 35 H 6.211819 4.761076 7.163005 5.941610 7.047838 36 H 7.669686 6.422061 8.738528 7.660659 8.735819 37 H 6.492810 5.654143 7.607123 6.900784 7.786289 38 H 6.946930 5.176070 7.788238 6.252133 7.487535 39 H 8.782197 6.970334 9.663059 8.043125 9.335733 40 H 11.150556 10.206535 12.381104 11.534255 12.557958 41 H 11.193376 9.448718 12.122133 10.523929 11.818901 42 H 9.268748 8.446170 10.381099 9.651301 10.555587 43 H 2.929752 4.299366 4.258237 5.300122 5.283184 44 H 9.811535 8.161010 10.522815 8.996694 10.151394 45 H 1.084279 3.402070 2.131799 3.872808 3.385142 46 H 3.392199 1.083471 3.871814 2.146185 3.393438 47 H 2.146816 3.872349 1.083968 3.408061 2.157518 48 H 3.872752 2.147737 3.408033 1.084067 2.156749 31 32 33 34 35 31 C 0.000000 32 H 9.797548 0.000000 33 H 8.276979 3.312107 0.000000 34 H 9.878880 2.593866 1.778321 0.000000 35 H 8.297184 3.058461 4.282396 4.730448 0.000000 36 H 10.023470 2.492819 4.743568 4.531036 1.775912 37 H 9.105201 2.474596 4.897803 4.856667 1.774431 38 H 8.654404 4.034888 2.571784 3.478943 3.480598 39 H 10.486118 4.305603 4.508529 4.617660 3.518798 40 H 13.917333 4.512047 6.141385 4.678293 6.463540 41 H 12.964247 5.796036 6.571732 6.158283 5.545945 42 H 11.835671 4.756242 3.632457 2.540800 6.741891 43 H 6.623159 5.156657 4.671453 5.291669 5.938352 44 H 11.136507 6.907567 4.774601 5.187824 7.120282 45 H 4.583697 6.828616 6.010679 7.074245 6.644298 46 H 4.597580 5.588891 4.280304 5.824866 3.959091 47 H 2.675659 8.947847 7.744546 9.086294 8.163215 48 H 2.675796 8.059311 6.514470 8.172878 6.186766 36 37 38 39 40 36 H 0.000000 37 H 1.772398 0.000000 38 H 3.979409 4.815196 0.000000 39 H 3.149985 4.689475 2.394840 0.000000 40 H 4.973000 6.181338 6.023092 4.948315 0.000000 41 H 4.518824 6.285579 4.734843 2.494155 4.297955 42 H 6.246285 7.042913 4.522373 5.255191 4.317120 43 H 6.830499 5.623949 6.644350 8.318941 9.355261 44 H 7.183360 8.308131 3.709138 4.560120 6.823698 45 H 7.949892 6.655708 7.499159 9.294015 11.201495 46 H 5.630092 5.099174 4.217404 5.943357 9.439507 47 H 9.706653 8.493289 8.834569 10.723950 13.290998 48 H 7.930812 7.348286 6.307355 8.008329 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043146 0.000000 43 H 10.463369 7.604972 0.000000 44 H 5.541917 4.166388 9.360315 0.000000 45 H 11.636958 9.362732 2.295577 10.333936 0.000000 46 H 8.425477 7.825712 4.765794 7.322244 4.294797 47 H 13.175207 11.234681 4.715166 11.495558 2.454994 48 H 10.459457 10.012227 6.316055 8.902792 4.956838 46 47 48 46 H 0.000000 47 H 4.955769 0.000000 48 H 2.478384 4.303030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833634 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0234533452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9813336379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000002 0.000013 0.000005 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1621 1428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2383 721. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 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 0.000000692 -0.000003468 -0.000002085 2 9 -0.000000075 -0.000002051 -0.000001725 3 9 0.000002106 0.000001930 0.000001449 4 8 0.000000223 0.000001454 0.000000809 5 7 0.000003854 -0.000003694 0.000000083 6 7 0.000002816 0.000000081 -0.000003601 7 7 0.000002389 0.000000518 0.000003511 8 7 -0.000004391 -0.000001409 0.000005585 9 7 0.000001723 0.000002996 -0.000001674 10 6 0.000000271 0.000001688 -0.000000926 11 6 0.000000268 -0.000002469 -0.000000807 12 6 -0.000001280 0.000000142 0.000003063 13 6 0.000000883 0.000001744 -0.000002715 14 6 0.000000077 0.000000078 -0.000004135 15 6 -0.000001878 -0.000001231 0.000000856 16 6 -0.000004637 -0.000001731 0.000002791 17 6 0.000000402 0.000001866 0.000001962 18 6 -0.000003067 -0.000002298 -0.000003576 19 6 0.000005793 -0.000000075 0.000004379 20 6 -0.000001265 0.000002765 0.000001068 21 6 -0.000000226 0.000002650 0.000004165 22 6 0.000000918 -0.000002852 -0.000001050 23 6 -0.000003907 0.000002319 -0.000004606 24 6 0.000000770 0.000000162 -0.000000171 25 6 -0.000000370 -0.000000751 0.000009009 26 6 0.000001617 -0.000002504 -0.000000284 27 6 0.000000213 0.000001767 -0.000003736 28 6 0.000001180 -0.000001941 0.000001172 29 6 -0.000001718 0.000001909 -0.000001414 30 6 0.000000180 0.000001740 -0.000002997 31 6 -0.000003781 -0.000000753 0.000001670 32 1 0.000000823 -0.000000444 -0.000002937 33 1 0.000000004 -0.000001879 0.000001490 34 1 0.000000912 -0.000002575 0.000000923 35 1 -0.000000165 0.000002190 -0.000002858 36 1 0.000000224 0.000001993 -0.000002587 37 1 -0.000000755 0.000001083 -0.000003827 38 1 -0.000001754 0.000001143 0.000001934 39 1 -0.000000109 0.000003477 0.000000577 40 1 -0.000000862 -0.000001292 -0.000000645 41 1 -0.000000830 0.000004046 0.000000475 42 1 0.000001370 -0.000002500 0.000003301 43 1 0.000000705 -0.000004536 -0.000002227 44 1 0.000000399 0.000001003 0.000006224 45 1 0.000000438 -0.000002772 -0.000003505 46 1 0.000000260 0.000001555 -0.000000040 47 1 0.000000211 -0.000001885 -0.000002155 48 1 -0.000000650 0.000002807 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009009 RMS 0.000002381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003736 RMS 0.000000872 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= -2.09D-09 DEPred=-1.93D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.68D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00324 0.00345 0.00541 0.00714 Eigenvalues --- 0.00759 0.00924 0.01283 0.01335 0.01495 Eigenvalues --- 0.01701 0.01823 0.01841 0.02084 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02187 0.02191 Eigenvalues --- 0.02198 0.02207 0.02215 0.02216 0.02220 Eigenvalues --- 0.02247 0.02255 0.02278 0.02286 0.02300 Eigenvalues --- 0.02444 0.02466 0.02510 0.02735 0.03833 Eigenvalues --- 0.04830 0.04916 0.05201 0.05516 0.05614 Eigenvalues --- 0.05688 0.05954 0.06168 0.06495 0.06745 Eigenvalues --- 0.07613 0.07859 0.08355 0.09303 0.12777 Eigenvalues --- 0.14647 0.15551 0.15918 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16017 Eigenvalues --- 0.16061 0.16092 0.16269 0.16283 0.17205 Eigenvalues --- 0.17733 0.19234 0.20525 0.21979 0.22280 Eigenvalues --- 0.22723 0.22860 0.23406 0.23864 0.24100 Eigenvalues --- 0.24422 0.24660 0.24749 0.25000 0.25115 Eigenvalues --- 0.25143 0.25265 0.25848 0.26159 0.27130 Eigenvalues --- 0.27726 0.28821 0.29211 0.30108 0.31470 Eigenvalues --- 0.31717 0.32829 0.33743 0.33983 0.34511 Eigenvalues --- 0.34540 0.34653 0.34669 0.34915 0.35088 Eigenvalues --- 0.35469 0.35495 0.35501 0.35595 0.35672 Eigenvalues --- 0.35699 0.35772 0.35996 0.36049 0.36156 Eigenvalues --- 0.36696 0.40058 0.40659 0.41970 0.42646 Eigenvalues --- 0.42936 0.43606 0.44412 0.45586 0.46440 Eigenvalues --- 0.46669 0.46814 0.47631 0.47713 0.47822 Eigenvalues --- 0.48549 0.49284 0.49473 0.49757 0.52620 Eigenvalues --- 0.52877 0.53710 0.55270 0.56730 0.61608 Eigenvalues --- 0.63336 0.66291 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.47003531D-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= 1.49258297D-03 Quartic linear search produced a step of 0.08372. Iteration 1 RMS(Cart)= 0.00009822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 -0.00001 -0.00001 3.29787 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55558 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65813 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55763 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53327 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45159 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60641 -0.00000 -0.00000 -0.00001 -0.00001 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00001 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63401 0.00000 0.00000 0.00001 0.00001 2.63402 R25 2.63588 -0.00000 -0.00000 -0.00001 -0.00001 2.63587 R26 2.06080 0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61511 -0.00000 -0.00000 -0.00001 -0.00001 2.61511 R30 2.62803 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61911 0.00000 0.00000 0.00001 0.00001 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61724 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04678 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64538 0.00000 0.00000 0.00001 0.00001 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71219 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87507 -0.00000 -0.00000 -0.00001 -0.00001 1.87506 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26779 -0.00000 -0.00000 -0.00001 -0.00001 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79213 -0.00000 -0.00000 -0.00001 -0.00001 1.79212 A8 1.79118 -0.00000 0.00000 -0.00001 -0.00001 1.79118 A9 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92933 -0.00000 0.00000 -0.00001 -0.00001 1.92932 A12 1.92496 -0.00000 -0.00000 0.00001 0.00000 1.92497 A13 1.91067 0.00000 0.00000 0.00001 0.00001 1.91068 A14 1.92119 0.00000 -0.00000 -0.00000 -0.00001 1.92119 A15 1.94500 0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85609 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 -0.00000 -0.00000 -0.00000 1.87433 A21 1.93212 -0.00000 0.00000 -0.00001 -0.00001 1.93211 A22 1.89684 0.00000 0.00000 0.00001 0.00001 1.89685 A23 1.87804 0.00000 -0.00000 -0.00000 -0.00000 1.87804 A24 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A25 1.94862 0.00000 -0.00000 0.00000 -0.00000 1.94862 A26 1.90718 -0.00000 0.00000 0.00000 0.00000 1.90718 A27 2.14481 0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03142 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91852 -0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 -0.00000 0.00000 0.00000 1.98578 A37 2.11338 0.00000 0.00000 0.00001 0.00001 2.11339 A38 2.18398 -0.00000 -0.00000 -0.00001 -0.00001 2.18398 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04231 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00001 -0.00001 2.15861 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 A44 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09062 A45 2.00373 0.00000 0.00000 0.00000 0.00001 2.00374 A46 2.07373 0.00000 0.00000 0.00001 0.00001 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00001 -0.00001 2.20562 A48 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11171 0.00000 0.00000 0.00001 0.00001 2.11171 A50 2.12492 -0.00000 -0.00000 -0.00001 -0.00001 2.12491 A51 2.06636 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A55 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00001 2.21411 A57 1.92098 0.00000 -0.00000 -0.00000 -0.00001 1.92098 A58 2.11093 -0.00000 0.00000 0.00001 0.00001 2.11094 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 -0.00000 -0.00000 -0.00000 2.06828 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 -0.00000 -0.00000 -0.00001 2.12101 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00001 0.00001 2.07753 A66 2.00271 0.00000 0.00000 0.00001 0.00001 2.00272 A67 2.12366 -0.00000 -0.00000 -0.00001 -0.00001 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00001 0.00001 2.07412 A72 2.10742 -0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 A85 3.14100 -0.00000 -0.00000 -0.00001 -0.00001 3.14098 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00001 0.00687 D2 3.13920 -0.00000 -0.00000 -0.00002 -0.00002 3.13918 D3 -0.00532 0.00000 0.00000 0.00001 0.00001 -0.00531 D4 3.12248 0.00000 0.00000 -0.00000 0.00000 3.12248 D5 -2.84245 -0.00000 -0.00001 -0.00005 -0.00006 -2.84251 D6 -0.75674 -0.00000 -0.00001 -0.00005 -0.00005 -0.75680 D7 1.35661 -0.00000 -0.00001 -0.00006 -0.00007 1.35654 D8 3.03742 -0.00000 -0.00000 -0.00004 -0.00005 3.03737 D9 0.00993 -0.00000 0.00000 -0.00001 -0.00001 0.00992 D10 -1.02821 0.00000 0.00000 0.00002 0.00002 -1.02819 D11 1.05798 -0.00000 0.00000 0.00002 0.00002 1.05800 D12 3.12127 0.00000 0.00000 0.00002 0.00003 3.12130 D13 1.97295 -0.00000 -0.00000 -0.00002 -0.00002 1.97293 D14 -2.22405 -0.00000 -0.00000 -0.00002 -0.00002 -2.22407 D15 -0.16076 0.00000 -0.00000 -0.00002 -0.00002 -0.16077 D16 -0.01612 0.00000 -0.00000 0.00003 0.00002 -0.01609 D17 3.13191 0.00000 0.00000 0.00001 0.00001 3.13192 D18 -3.02899 0.00000 0.00000 0.00006 0.00006 -3.02893 D19 0.11904 0.00000 0.00001 0.00005 0.00005 0.11909 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00002 0.00002 -3.13821 D22 0.00211 0.00000 -0.00000 0.00001 0.00001 0.00212 D23 -3.12643 0.00000 -0.00000 0.00001 0.00001 -3.12642 D24 -0.00081 -0.00000 0.00000 -0.00001 -0.00000 -0.00082 D25 3.13544 0.00000 -0.00000 0.00001 0.00001 3.13545 D26 0.01444 -0.00000 0.00001 -0.00003 -0.00002 0.01442 D27 -3.13392 -0.00000 -0.00000 -0.00001 -0.00001 -3.13393 D28 -0.00844 0.00000 -0.00001 0.00002 0.00002 -0.00842 D29 3.13861 0.00000 -0.00000 0.00001 0.00000 3.13862 D30 -0.92017 0.00000 -0.00000 0.00001 0.00001 -0.92015 D31 1.25126 0.00000 -0.00000 0.00002 0.00002 1.25128 D32 -2.98623 0.00000 -0.00000 0.00001 0.00001 -2.98622 D33 -2.99094 0.00000 -0.00000 0.00001 0.00001 -2.99093 D34 -0.81952 -0.00000 0.00000 0.00001 0.00001 -0.81950 D35 1.22618 -0.00000 -0.00000 0.00001 0.00001 1.22619 D36 1.17584 -0.00000 0.00000 0.00001 0.00001 1.17585 D37 -2.93592 -0.00000 0.00000 0.00001 0.00001 -2.93591 D38 -0.89023 -0.00000 0.00000 0.00001 0.00001 -0.89022 D39 1.23057 -0.00000 0.00000 0.00002 0.00002 1.23059 D40 -0.85356 -0.00000 0.00000 0.00001 0.00001 -0.85355 D41 -2.96072 -0.00000 0.00000 0.00001 0.00001 -2.96071 D42 -2.99788 0.00000 0.00000 0.00002 0.00002 -2.99785 D43 1.20118 0.00000 -0.00000 0.00002 0.00002 1.20120 D44 -0.90598 0.00000 -0.00000 0.00002 0.00002 -0.90596 D45 -0.88775 0.00000 0.00000 0.00003 0.00003 -0.88772 D46 -2.97188 0.00000 -0.00000 0.00003 0.00002 -2.97185 D47 1.20415 0.00000 -0.00000 0.00002 0.00002 1.20418 D48 -3.07068 0.00000 0.00000 0.00002 0.00003 -3.07065 D49 0.06466 0.00000 -0.00000 0.00001 0.00001 0.06467 D50 1.14972 0.00000 0.00000 0.00002 0.00002 1.14974 D51 -1.99812 -0.00000 -0.00000 0.00001 0.00001 -1.99812 D52 -0.96896 0.00000 0.00000 0.00001 0.00001 -0.96894 D53 2.16638 0.00000 -0.00000 -0.00000 -0.00000 2.16638 D54 1.11849 0.00000 0.00001 0.00005 0.00005 1.11855 D55 -0.98382 0.00000 0.00001 0.00005 0.00005 -0.98377 D56 -3.07164 0.00000 0.00001 0.00005 0.00006 -3.07158 D57 -1.07232 0.00000 0.00001 0.00005 0.00005 -1.07227 D58 3.10855 0.00000 0.00001 0.00004 0.00005 3.10860 D59 1.02073 0.00000 0.00001 0.00005 0.00005 1.02079 D60 -3.12408 0.00000 0.00001 0.00005 0.00005 -3.12403 D61 1.05679 -0.00000 0.00001 0.00005 0.00005 1.05684 D62 -1.03103 0.00000 0.00001 0.00005 0.00006 -1.03097 D63 1.93014 -0.00000 -0.00000 0.00002 0.00002 1.93016 D64 -1.22182 -0.00000 0.00000 -0.00000 -0.00000 -1.22182 D65 -2.17109 0.00000 -0.00000 0.00002 0.00002 -2.17107 D66 0.96014 0.00000 0.00000 -0.00000 0.00000 0.96014 D67 -0.10464 0.00000 -0.00000 0.00002 0.00002 -0.10462 D68 3.02658 -0.00000 0.00000 -0.00000 0.00000 3.02658 D69 -0.00432 -0.00000 -0.00000 -0.00001 -0.00001 -0.00434 D70 3.13105 -0.00000 -0.00000 -0.00001 -0.00001 3.13104 D71 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D72 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 0.00001 0.00001 -3.13296 D74 0.01608 0.00000 0.00000 0.00001 0.00001 0.01609 D75 0.00275 0.00000 0.00000 -0.00000 -0.00000 0.00275 D76 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D77 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D82 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00001 -0.00001 0.00306 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92660 0.00000 -0.00000 0.00013 0.00013 -2.92647 D90 0.21665 0.00000 -0.00000 0.00013 0.00013 0.21677 D91 0.22971 0.00000 -0.00000 0.00013 0.00013 0.22984 D92 -2.91023 0.00000 -0.00000 0.00013 0.00012 -2.91010 D93 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D101 -3.13058 -0.00000 0.00000 0.00000 0.00001 -3.13058 D102 0.02416 -0.00000 0.00000 0.00001 0.00001 0.02418 D103 0.00936 0.00000 0.00000 0.00001 0.00001 0.00937 D104 -3.11907 0.00000 0.00000 0.00002 0.00002 -3.11906 D105 3.13274 0.00000 -0.00000 -0.00000 -0.00001 3.13273 D106 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D107 -0.00724 -0.00000 -0.00000 -0.00001 -0.00001 -0.00725 D108 3.13684 -0.00000 -0.00000 -0.00001 -0.00001 3.13683 D109 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D111 3.12343 -0.00000 0.00000 -0.00001 -0.00001 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00001 -0.00001 -0.01146 D113 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00001 -0.00001 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00001 -0.00001 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000551 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-5.652218D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702635 2.596027 2 9 0 -3.549718 -0.996979 1.767334 3 9 0 -6.992093 -0.956206 -1.397976 4 8 0 -0.814868 0.235572 -1.266444 5 7 0 -2.117998 2.018911 0.700367 6 7 0 1.555448 -1.053186 0.250011 7 7 0 -1.848151 2.725529 -0.421982 8 7 0 -3.657522 3.572060 0.623920 9 7 0 8.632058 0.992316 -1.669864 10 6 0 -1.513921 -0.222758 -0.135145 11 6 0 -0.878886 -1.581477 0.288213 12 6 0 -1.366046 0.817220 1.003247 13 6 0 -2.998726 -0.432992 -0.467658 14 6 0 -0.818770 -2.562074 -0.887484 15 6 0 0.489171 -1.409261 0.897565 16 6 0 -3.943082 -0.804549 0.487846 17 6 0 -3.470916 -0.248750 -1.767150 18 6 0 2.658565 -0.984799 1.075107 19 6 0 -5.286274 -0.986599 0.209011 20 6 0 -4.810160 -0.420878 -2.100073 21 6 0 -3.202401 2.529654 1.300613 22 6 0 2.416988 -1.301287 2.383378 23 6 0 -5.695620 -0.786889 -1.099990 24 6 0 3.953521 -0.574083 0.498796 25 6 0 -2.798425 3.644439 -0.421854 26 6 0 5.151767 -0.726374 1.207598 27 6 0 3.989663 -0.016950 -0.785338 28 6 0 6.357029 -0.323154 0.655843 29 6 0 5.189568 0.387770 -1.348589 30 6 0 6.378885 0.237089 -0.626853 31 6 0 7.624967 0.654489 -1.203855 32 1 0 -1.530672 -1.998316 1.060831 33 1 0 -0.311730 1.081030 1.105861 34 1 0 -1.733480 0.429170 1.952110 35 1 0 -0.159705 -2.178732 -1.667187 36 1 0 -1.814756 -2.714506 -1.309952 37 1 0 -0.436467 -3.527481 -0.547861 38 1 0 -1.011836 1.182577 -1.366732 39 1 0 -2.757901 0.030863 -2.532835 40 1 0 -5.983262 -1.271841 0.986516 41 1 0 -5.164158 -0.275427 -3.113316 42 1 0 -3.611548 2.120460 2.212900 43 1 0 3.101852 -1.308157 3.218275 44 1 0 -2.866309 4.390493 -1.200353 45 1 0 5.152436 -1.174255 2.195050 46 1 0 3.063239 0.096788 -1.335530 47 1 0 7.280173 -0.445837 1.210587 48 1 0 5.209112 0.820818 -2.342214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447516 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600391 4.266426 6.292514 0.000000 5 N 5.073561 3.504830 6.083680 2.957497 0.000000 6 N 2.560127 5.326176 8.705499 3.094985 4.809866 7 N 5.960940 4.641712 6.400615 2.825008 1.353437 8 N 7.158820 4.711171 5.976003 4.773501 2.188207 9 N 9.348243 12.812778 15.747532 9.485770 11.056021 10 C 3.851193 2.891939 5.669484 1.406619 2.467401 11 C 2.834611 3.108501 6.372244 2.392221 3.829890 12 C 3.662999 2.939994 6.368933 2.406992 1.449562 13 C 5.014519 2.369991 4.133548 2.419560 2.855134 14 C 3.920980 4.117724 6.399166 2.823198 5.019431 15 C 1.745159 4.151999 7.838627 3.014785 4.311448 16 C 5.233929 1.352351 3.588285 3.734314 3.368683 17 C 6.250871 3.613673 3.610466 2.745882 3.614044 18 C 2.534430 6.246767 9.962537 4.363130 5.654932 19 C 6.542087 2.333260 2.343747 4.864580 4.394598 20 C 7.399421 4.108216 2.353794 4.133790 4.587240 21 C 5.942327 3.574296 5.813377 4.189618 1.340554 22 C 1.715647 6.006138 10.146355 5.111558 5.867055 23 C 7.497145 3.587559 1.341009 4.989476 4.890111 24 C 3.981741 7.621457 11.115314 5.148703 6.605118 25 C 7.097844 5.186496 6.301237 4.033386 2.089187 26 C 4.705953 8.723668 12.422366 6.530464 7.787385 27 C 4.968840 8.019903 11.038862 4.835158 6.607236 28 C 6.079918 9.991651 13.521020 7.446037 8.792800 29 C 6.287147 9.380917 12.255674 6.006926 7.762690 30 C 6.759633 10.287479 13.446250 7.222131 8.782564 31 C 8.190716 11.680278 14.706817 8.450457 10.020633 32 H 2.775455 2.361857 6.079378 3.304366 4.075905 33 H 3.335187 3.903874 7.419351 2.568224 2.075247 34 H 3.345059 2.316628 6.387124 3.352673 2.059609 35 H 4.387737 4.968366 6.946119 2.533515 5.201964 36 H 4.787808 3.928063 5.468471 3.115225 5.151560 37 H 3.827761 4.632051 7.092981 3.849690 5.928582 38 H 5.213096 4.584067 6.351286 0.972457 2.489166 39 H 6.457853 4.491646 4.493394 2.328311 3.849078 40 H 6.948538 2.570479 2.608288 5.836130 5.084407 41 H 8.352213 5.191126 2.597537 4.752723 5.393260 42 H 5.821996 3.149727 5.825150 4.845622 2.128089 43 H 2.452572 6.815090 11.105015 6.151138 6.682520 44 H 8.044089 6.188623 6.756355 4.634236 3.130033 45 H 4.439708 8.714462 12.666766 7.041184 8.080198 46 H 4.897775 7.386155 10.110509 3.881205 5.889367 47 H 6.780731 10.858189 14.517667 8.492920 9.729385 48 H 7.108157 9.844281 12.366033 6.147205 8.023669 6 7 8 9 10 6 N 0.000000 7 N 5.129790 0.000000 8 N 6.979096 2.254851 0.000000 9 N 7.612385 10.695607 12.765199 0.000000 10 C 3.202965 2.981003 4.424008 10.333086 0.000000 11 C 2.491291 4.471481 5.864509 10.045722 1.558403 12 C 3.549777 2.430092 3.603317 10.350762 1.548986 13 C 4.651902 3.361869 4.203094 11.779302 1.536036 14 C 3.034395 5.406945 6.926070 10.127387 2.553751 15 C 1.297329 4.929581 6.487181 8.869379 2.546893 16 C 5.509285 4.204518 4.388026 12.884820 2.574377 17 C 5.475436 3.645433 4.511168 12.166828 2.548322 18 C 1.379249 6.026466 7.801378 6.864872 4.410789 19 C 6.842169 5.098895 4.858637 14.183308 3.864264 20 C 6.814960 4.635662 4.969132 13.523144 3.842575 21 C 6.047945 2.199931 1.323502 12.298031 3.533856 22 C 2.314100 6.502053 7.984039 7.766369 4.791475 23 C 7.380475 5.253551 5.111375 14.448969 4.328484 24 C 2.458086 6.737556 8.667995 5.389379 5.515273 25 C 6.440132 1.321899 1.355334 11.800306 4.085017 26 C 3.735946 7.973081 9.819409 4.831781 6.818211 27 C 2.840974 6.460130 8.564254 4.832478 5.545678 28 C 4.873687 8.819362 10.745462 3.509292 7.911233 29 C 4.223588 7.473500 9.607367 3.509905 6.839734 30 C 5.069442 8.597583 10.649692 2.595193 7.921467 31 C 6.470622 9.728335 11.796082 1.159967 9.242889 32 H 3.327888 4.961273 5.978584 10.939911 2.140851 33 H 2.962045 2.720160 4.199027 9.365034 2.164538 34 H 3.988931 3.304954 3.917114 10.994553 2.197692 35 H 2.807891 5.334150 7.110240 9.346157 2.829645 36 H 4.068384 5.512130 6.830560 11.090807 2.771187 37 H 3.275127 6.411616 7.883638 10.194391 3.500348 38 H 3.768746 1.993157 4.083134 9.650533 1.934906 39 H 5.246368 3.541831 4.828509 11.462997 2.713066 40 H 7.577757 5.921315 5.385528 15.026322 4.725855 41 H 7.554468 5.219666 5.571359 13.929332 4.711316 42 H 6.373603 3.227736 2.152698 12.893970 3.924796 43 H 3.356630 7.350144 8.731342 7.731058 5.807657 44 H 7.161644 2.101098 2.150308 11.999187 4.923993 45 H 4.090985 8.430029 10.129724 5.633770 7.125691 46 H 2.471804 5.645051 7.815727 5.650265 4.742724 47 H 5.836442 9.800466 11.667084 3.491830 8.899262 48 H 4.856004 7.557789 9.745999 3.492568 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549969 0.000000 13 C 2.526674 2.528287 0.000000 14 C 1.532139 3.910754 3.075947 0.000000 15 C 1.507497 2.900038 3.870706 2.495213 0.000000 16 C 3.167454 3.088185 1.393861 3.839498 4.492039 17 C 3.566413 3.638938 1.394844 3.627555 4.912208 18 C 3.672708 4.410208 5.889784 4.293183 2.217647 19 C 4.448058 4.387796 2.448925 4.862408 5.831682 20 C 4.744030 4.798479 2.438487 4.688953 6.168116 21 C 4.829603 2.528449 3.456231 6.032839 5.413429 22 C 3.915483 4.550184 6.181610 4.770561 2.436345 23 C 5.075373 5.073656 2.792548 5.194237 6.529106 24 C 4.940783 5.521593 7.020518 5.352443 3.585841 25 C 5.612399 3.475024 4.082604 6.531205 6.171632 26 C 6.159971 6.701219 8.326049 6.588360 4.722527 27 C 5.225229 5.707758 7.007966 5.441426 4.126031 28 C 7.353706 7.814540 9.423613 7.673768 5.972421 29 C 6.586591 6.977939 8.276342 6.709271 5.510740 30 C 7.537889 7.935852 9.402869 7.727192 6.302623 31 C 8.918594 9.259379 10.704553 9.041188 7.719755 32 H 1.093398 2.820932 2.634710 2.149549 2.110310 33 H 2.842385 1.091654 3.462394 4.183625 2.624191 34 H 2.746195 1.089004 2.863468 4.224634 3.071168 35 H 2.167378 4.190729 3.542107 1.090530 2.755192 36 H 2.171115 4.245623 2.704912 1.092567 3.447445 37 H 2.163721 4.706004 4.018391 1.092479 2.726338 38 H 3.224362 2.423995 2.714061 3.780127 3.754689 39 H 3.753485 3.880657 2.130285 3.631904 4.938126 40 H 5.161217 5.067853 3.424288 5.643452 6.474503 41 H 5.624920 5.706630 3.422489 5.391240 7.023737 42 H 4.987605 2.864258 3.752473 6.272010 5.568208 43 H 4.950377 5.420857 7.181161 5.813849 3.496000 44 H 6.467619 4.458130 4.880613 7.254549 7.021229 45 H 6.338667 6.919319 8.607028 6.861732 4.846105 46 H 4.581862 5.060382 6.146649 4.726551 3.725684 47 H 8.289191 8.740447 10.415010 8.629788 6.866140 48 H 7.053643 7.377319 8.512027 7.063679 6.143880 16 17 18 19 20 16 C 0.000000 17 C 2.369992 0.000000 18 C 6.630166 6.796376 0.000000 19 C 1.383855 2.783012 7.991907 0.000000 20 C 2.756148 1.390698 8.135209 2.424581 0.000000 21 C 3.510856 4.147626 6.837628 4.230621 4.780710 22 C 6.655094 7.280256 1.367515 8.010439 8.550329 23 C 2.364937 2.384115 8.634965 1.385978 1.384979 24 C 7.899972 7.769338 1.475714 9.253537 9.142193 25 C 4.683085 4.173606 7.310915 5.294704 4.836352 26 C 9.123620 9.133889 2.510059 10.488927 10.501144 27 C 8.072778 7.528474 2.483910 9.379336 8.906659 28 C 10.312723 10.122497 3.780502 11.670746 11.502641 29 C 9.391454 8.693925 3.763538 10.679806 10.060477 30 C 10.434106 9.927482 4.269714 11.758912 11.304780 31 C 11.781783 11.146828 5.704918 13.091581 12.513673 32 H 2.751929 3.850066 4.310119 3.981672 4.820235 33 H 4.138123 4.472468 3.618183 5.461274 5.724475 34 H 2.923777 4.160668 4.696648 4.202992 5.158365 35 H 4.565795 3.833920 4.109538 5.587755 4.990408 36 H 3.377836 3.005303 5.356398 4.164654 3.854538 37 H 4.558880 4.630833 4.321861 5.527166 5.584759 38 H 3.997540 2.873344 4.912427 5.045701 4.187615 39 H 3.350683 1.082981 6.586875 3.865956 2.145488 40 H 2.151597 3.865395 8.647047 1.082437 3.409888 41 H 3.839188 2.163317 8.901746 3.399785 1.083112 42 H 3.411950 4.633976 7.088831 4.058829 5.147505 43 H 7.572315 8.317337 2.212291 8.917383 9.574551 44 H 5.567577 4.712684 8.037146 6.062644 5.266626 45 H 9.261731 9.535082 2.740357 10.627616 10.875154 46 H 7.295590 6.557505 2.672968 8.560005 7.927352 47 H 11.252221 11.157584 4.654900 12.617891 12.535440 48 H 9.716671 8.764562 4.630726 10.951193 10.098824 21 22 23 24 25 21 C 0.000000 22 C 6.886655 0.000000 23 C 4.793589 8.843804 0.000000 24 C 7.841129 2.537993 9.783012 0.000000 25 C 2.091132 7.715573 5.337628 8.014505 0.000000 26 C 8.966744 3.031831 11.090286 1.400496 9.217629 27 C 7.909625 3.763454 9.720932 1.400251 7.721141 28 C 9.996847 4.411921 12.188698 2.421669 10.036213 29 C 9.057101 4.946482 10.951207 2.421942 8.675987 30 C 10.038527 5.208140 12.127080 2.794187 9.791582 31 C 11.270338 6.619392 13.398746 4.229413 10.871910 32 H 4.832668 4.221256 4.845977 5.693917 5.970447 33 H 3.239201 3.841013 6.110743 4.615223 3.884409 34 H 2.644657 4.517395 5.147104 5.954881 4.136153 35 H 6.343086 4.880198 5.736314 4.917826 6.513295 36 H 6.020118 5.791851 4.338305 6.412956 6.495575 37 H 6.910581 4.657286 5.956037 5.393519 7.551897 38 H 3.705121 5.655947 5.088003 5.587559 3.185193 39 H 4.597484 7.261078 3.369266 7.389177 4.185190 40 H 4.720509 8.515650 2.161348 9.973183 6.024658 41 H 5.585672 9.420180 2.144184 9.811657 5.310933 42 H 1.080328 6.934022 4.875580 8.211515 3.150493 43 H 7.625604 1.079879 9.814003 2.942748 8.520095 44 H 3.135364 8.552936 5.900878 8.604894 1.080400 45 H 9.182715 2.744864 11.344059 2.162148 9.658374 46 H 7.219857 4.025236 8.806473 2.146490 6.912289 47 H 10.897065 5.075215 13.184320 3.404366 10.998789 48 H 9.324369 5.884769 11.092385 3.404937 8.705243 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385524 2.788402 0.000000 29 C 2.788698 1.385937 2.426134 0.000000 30 C 2.408171 2.407912 1.399878 1.399316 0.000000 31 C 3.720028 3.720407 2.453962 2.454233 1.435226 32 H 6.803997 6.148841 8.073785 7.527305 8.390853 33 H 5.755594 4.825368 6.829832 6.063762 6.962677 34 H 7.021126 6.359796 8.228161 7.669740 8.514600 35 H 6.211721 4.761115 7.162923 5.941646 7.047812 36 H 7.669627 6.422095 8.738478 7.660689 8.735806 37 H 6.492781 5.654277 7.607115 6.900914 7.786351 38 H 6.947034 5.176087 7.788338 6.252156 7.487599 39 H 8.782204 6.970341 9.663072 8.043139 9.335747 40 H 11.150574 10.206540 12.381120 11.534260 12.557967 41 H 11.193389 9.448742 12.122153 10.523959 11.818926 42 H 9.268808 8.446086 10.381147 9.651221 10.555569 43 H 2.929752 4.299341 4.258223 5.300091 5.283156 44 H 9.811733 8.161014 10.523018 8.996717 10.151516 45 H 1.084279 3.402074 2.131801 3.872813 3.385145 46 H 3.392204 1.083471 3.871818 2.146186 3.393438 47 H 2.146816 3.872353 1.083968 3.408066 2.157520 48 H 3.872758 2.147737 3.408039 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276949 3.312131 0.000000 34 H 9.878837 2.593877 1.778322 0.000000 35 H 8.297165 3.058461 4.282401 4.730458 0.000000 36 H 10.023461 2.492839 4.743557 4.531044 1.775913 37 H 9.105269 2.474575 4.897829 4.856664 1.774433 38 H 8.654466 4.034889 2.571804 3.478951 3.480632 39 H 10.486136 4.305589 4.508516 4.617664 3.518846 40 H 13.917341 4.512078 6.141378 4.678297 6.463622 41 H 12.964278 5.796039 6.571719 6.158291 5.546026 42 H 11.835648 4.756220 3.632458 2.540790 6.741910 43 H 6.623125 5.156662 4.671515 5.291684 5.938299 44 H 11.136634 6.907514 4.774625 5.187813 7.120278 45 H 4.583697 6.828577 6.010803 7.074307 6.644148 46 H 4.597579 5.588919 4.280133 5.824737 3.959211 47 H 2.675656 8.947827 7.744629 9.086332 8.163106 48 H 2.675796 8.059337 6.514340 8.172771 6.186853 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815209 0.000000 39 H 3.149923 4.689455 2.394783 0.000000 40 H 4.973076 6.181356 6.023041 4.948315 0.000000 41 H 4.518818 6.285576 4.734776 2.494162 4.297953 42 H 6.246266 7.042882 4.522377 5.255200 4.317030 43 H 6.830497 5.623956 6.644432 8.318951 9.355286 44 H 7.183229 8.308080 3.709107 4.560004 6.823475 45 H 7.949792 6.655605 7.499280 9.294011 11.201511 46 H 5.630174 5.099381 4.217363 5.943363 9.439503 47 H 9.706581 8.493245 8.834689 10.723963 13.291020 48 H 7.930876 7.348467 6.307347 8.008349 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043132 0.000000 43 H 10.463388 7.604995 0.000000 44 H 5.541692 4.166380 9.360440 0.000000 45 H 11.636956 9.362846 2.295607 10.334188 0.000000 46 H 8.425504 7.825560 4.765763 7.322139 4.294798 47 H 13.175225 11.234772 4.715164 11.495818 2.455000 48 H 10.459497 10.012101 6.316020 8.902744 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627303 0.0596712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0269479695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848279404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000008 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 3.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2761 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 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 0.000001707 -0.000004202 -0.000001141 2 9 0.000000571 -0.000002197 -0.000000606 3 9 0.000000796 0.000001924 0.000000812 4 8 0.000000401 0.000000948 0.000001329 5 7 0.000002950 -0.000001174 0.000002730 6 7 0.000000686 0.000000532 -0.000003330 7 7 -0.000001225 0.000000854 0.000005732 8 7 -0.000000959 0.000000680 0.000006206 9 7 0.000001453 0.000002270 -0.000001058 10 6 -0.000000123 0.000001066 -0.000001561 11 6 -0.000000486 -0.000000581 -0.000001728 12 6 -0.000000171 -0.000001235 0.000003176 13 6 0.000000397 0.000000368 0.000001488 14 6 -0.000000005 0.000001520 -0.000002346 15 6 -0.000000484 -0.000001277 -0.000002128 16 6 -0.000001746 -0.000000902 -0.000001147 17 6 -0.000000282 0.000001597 0.000000596 18 6 0.000000464 -0.000002839 -0.000002072 19 6 0.000002203 -0.000000264 0.000001638 20 6 -0.000000372 0.000003132 0.000000601 21 6 -0.000000602 -0.000001576 0.000003770 22 6 -0.000000592 -0.000002218 -0.000002219 23 6 -0.000002355 0.000001545 -0.000000984 24 6 -0.000000580 -0.000000129 -0.000001468 25 6 0.000000421 0.000000548 0.000003632 26 6 -0.000000052 -0.000002425 -0.000000946 27 6 0.000000020 0.000000376 -0.000000134 28 6 0.000001939 -0.000000690 -0.000001590 29 6 -0.000000752 0.000002289 -0.000001933 30 6 0.000000087 0.000000229 -0.000000425 31 6 -0.000002707 0.000000815 0.000000038 32 1 -0.000000221 -0.000000796 -0.000002600 33 1 0.000000097 -0.000001671 0.000001424 34 1 0.000001077 -0.000002642 0.000001200 35 1 -0.000000226 0.000002153 -0.000003085 36 1 -0.000000126 0.000001821 -0.000002816 37 1 -0.000000257 0.000000770 -0.000004053 38 1 -0.000000755 0.000001167 0.000001910 39 1 -0.000000841 0.000003337 0.000000558 40 1 -0.000000255 -0.000001084 -0.000000472 41 1 -0.000000542 0.000004068 0.000000756 42 1 0.000001359 -0.000003377 0.000003425 43 1 0.000000264 -0.000004235 -0.000001997 44 1 -0.000000026 0.000001642 0.000006372 45 1 0.000000587 -0.000002609 -0.000003206 46 1 -0.000000288 0.000001631 -0.000000429 47 1 0.000000018 -0.000001758 -0.000002205 48 1 -0.000000468 0.000002600 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001885 RMS 0.000000464 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= -5.22D-10 DEPred=-5.65D-10 R= 9.23D-01 Trust test= 9.23D-01 RLast= 3.60D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00316 0.00363 0.00545 0.00681 Eigenvalues --- 0.00756 0.00931 0.01204 0.01332 0.01502 Eigenvalues --- 0.01673 0.01821 0.01873 0.02088 0.02100 Eigenvalues --- 0.02152 0.02158 0.02186 0.02190 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02219 0.02234 Eigenvalues --- 0.02247 0.02257 0.02278 0.02289 0.02300 Eigenvalues --- 0.02455 0.02482 0.02513 0.02742 0.03850 Eigenvalues --- 0.04913 0.05124 0.05249 0.05548 0.05615 Eigenvalues --- 0.05686 0.05943 0.06164 0.06506 0.06786 Eigenvalues --- 0.07606 0.08082 0.08505 0.09305 0.12767 Eigenvalues --- 0.14707 0.15485 0.15921 0.15998 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16022 Eigenvalues --- 0.16042 0.16106 0.16197 0.16333 0.17144 Eigenvalues --- 0.17765 0.19174 0.20795 0.22014 0.22212 Eigenvalues --- 0.22774 0.23071 0.23325 0.23872 0.24065 Eigenvalues --- 0.24264 0.24592 0.24750 0.24975 0.25051 Eigenvalues --- 0.25150 0.25220 0.25865 0.26392 0.27392 Eigenvalues --- 0.27662 0.28865 0.29212 0.30604 0.31441 Eigenvalues --- 0.31821 0.33026 0.33582 0.33792 0.34512 Eigenvalues --- 0.34547 0.34605 0.34690 0.34871 0.35130 Eigenvalues --- 0.35456 0.35491 0.35510 0.35567 0.35645 Eigenvalues --- 0.35722 0.35817 0.35987 0.36077 0.36116 Eigenvalues --- 0.36376 0.40368 0.40415 0.41973 0.42651 Eigenvalues --- 0.43231 0.43606 0.44203 0.45643 0.46091 Eigenvalues --- 0.46699 0.46813 0.47577 0.47696 0.47762 Eigenvalues --- 0.48121 0.48955 0.49567 0.49998 0.52301 Eigenvalues --- 0.52824 0.53732 0.55000 0.56367 0.61075 Eigenvalues --- 0.63949 0.65063 1.29051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.74444667D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92649 0.07351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00000 0.00000 0.00000 0.00000 3.29787 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65813 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55763 -0.00000 -0.00000 -0.00000 -0.00000 2.55763 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61511 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00001 -0.00000 1.87506 A3 2.09747 0.00000 -0.00000 0.00001 0.00001 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79118 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92119 0.00000 0.00000 0.00001 0.00001 1.92120 A15 1.94501 0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85609 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 0.00000 1.89824 A20 1.87433 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87804 -0.00000 0.00000 0.00000 0.00000 1.87804 A24 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94862 -0.00000 0.00000 0.00000 0.00000 1.94862 A26 1.90718 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03142 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 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-3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14034 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.489776D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702635 2.596024 2 9 0 -3.549737 -0.996952 1.767328 3 9 0 -6.992081 -0.956216 -1.398013 4 8 0 -0.814861 0.235583 -1.266434 5 7 0 -2.117991 2.018913 0.700401 6 7 0 1.555446 -1.053188 0.250005 7 7 0 -1.848156 2.725546 -0.421940 8 7 0 -3.657526 3.572057 0.623981 9 7 0 8.632056 0.992286 -1.669883 10 6 0 -1.513920 -0.222751 -0.135142 11 6 0 -0.878888 -1.581473 0.288208 12 6 0 -1.366040 0.817216 1.003263 13 6 0 -2.998724 -0.432985 -0.467662 14 6 0 -0.818768 -2.562062 -0.887495 15 6 0 0.489169 -1.409262 0.897561 16 6 0 -3.943089 -0.804535 0.487835 17 6 0 -3.470902 -0.248760 -1.767162 18 6 0 2.658561 -0.984796 1.075104 19 6 0 -5.286277 -0.986589 0.208990 20 6 0 -4.810143 -0.420891 -2.100096 21 6 0 -3.202396 2.529642 1.300656 22 6 0 2.416979 -1.301268 2.383378 23 6 0 -5.695613 -0.786892 -1.100019 24 6 0 3.953517 -0.574079 0.498794 25 6 0 -2.798439 3.644447 -0.421802 26 6 0 5.151758 -0.726318 1.207618 27 6 0 3.989666 -0.017009 -0.785367 28 6 0 6.357020 -0.323104 0.655858 29 6 0 5.189570 0.387704 -1.348624 30 6 0 6.378881 0.237077 -0.626865 31 6 0 7.624963 0.654468 -1.203872 32 1 0 -1.530678 -1.998313 1.060820 33 1 0 -0.311723 1.081022 1.105872 34 1 0 -1.733464 0.429155 1.952124 35 1 0 -0.159691 -2.178723 -1.667190 36 1 0 -1.814751 -2.714484 -1.309973 37 1 0 -0.436476 -3.527474 -0.547871 38 1 0 -1.011847 1.182583 -1.366728 39 1 0 -2.757881 0.030845 -2.532844 40 1 0 -5.983275 -1.271824 0.986489 41 1 0 -5.164130 -0.275453 -3.113345 42 1 0 -3.611531 2.120434 2.212941 43 1 0 3.101838 -1.308129 3.218279 44 1 0 -2.866329 4.390510 -1.200292 45 1 0 5.152423 -1.174150 2.195091 46 1 0 3.063247 0.096686 -1.335576 47 1 0 7.280160 -0.445745 1.210619 48 1 0 5.209119 0.820702 -2.342271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447535 0.000000 3 F 8.754645 4.676620 0.000000 4 O 4.600381 4.266427 6.292515 0.000000 5 N 5.073542 3.504806 6.083706 2.957508 0.000000 6 N 2.560130 5.326192 8.705491 3.094975 4.809864 7 N 5.960930 4.641688 6.400629 2.825028 1.353437 8 N 7.158800 4.711125 5.976033 4.773518 2.188211 9 N 9.348243 12.812789 15.747515 9.485758 11.056026 10 C 3.851189 2.891942 5.669485 1.406618 2.467405 11 C 2.834612 3.108520 6.372238 2.392217 3.829890 12 C 3.662983 2.939988 6.368950 2.406994 1.449562 13 C 5.014518 2.369991 4.133548 2.419561 2.855147 14 C 3.920982 4.117748 6.399154 2.823195 5.019435 15 C 1.745160 4.152017 7.838623 3.014777 4.311442 16 C 5.233938 1.352350 3.588284 3.734316 3.368683 17 C 6.250862 3.613672 3.610466 2.745883 3.614080 18 C 2.534430 6.246781 9.962530 4.363116 5.654919 19 C 6.542094 2.333259 2.343747 4.864580 4.394605 20 C 7.399416 4.108216 2.353794 4.133792 4.587277 21 C 5.942303 3.574255 5.813410 4.189628 1.340554 22 C 1.715645 6.006148 10.146348 5.111538 5.867023 23 C 7.497147 3.587560 1.341007 4.989478 4.890136 24 C 3.981741 7.621470 11.115305 5.148690 6.605109 25 C 7.097832 5.186456 6.301247 4.033403 2.089189 26 C 4.705953 8.723676 12.422359 6.530446 7.787349 27 C 4.968843 8.019921 11.038850 4.835153 6.607265 28 C 6.079919 9.991660 13.521010 7.446020 8.792772 29 C 6.287149 9.380933 12.255659 6.006920 7.762718 30 C 6.759633 10.287489 13.446235 7.222117 8.782563 31 C 8.190715 11.680288 14.706800 8.450444 10.020634 32 H 2.775461 2.361879 6.079370 3.304361 4.075898 33 H 3.335171 3.903874 7.419364 2.568219 2.075247 34 H 3.345032 2.316630 6.387153 3.352673 2.059612 35 H 4.387732 4.968391 6.946116 2.533520 5.201977 36 H 4.787812 3.928088 5.468455 3.115216 5.151563 37 H 3.827765 4.632070 7.092958 3.849689 5.928581 38 H 5.213097 4.584056 6.351271 0.972456 2.489182 39 H 6.457840 4.491646 4.493393 2.328313 3.849123 40 H 6.948554 2.570481 2.608284 5.836133 5.084409 41 H 8.352204 5.191127 2.597539 4.752723 5.393304 42 H 5.821960 3.149680 5.825194 4.845625 2.128086 43 H 2.452568 6.815096 11.105008 6.151116 6.682480 44 H 8.044079 6.188583 6.756360 4.634254 3.130035 45 H 4.439708 8.714469 12.666762 7.041163 8.080140 46 H 4.897778 7.386177 10.110495 3.881210 5.889430 47 H 6.780732 10.858196 14.517658 8.492901 9.729342 48 H 7.108160 9.844299 12.366016 6.147204 8.023721 6 7 8 9 10 6 N 0.000000 7 N 5.129800 0.000000 8 N 6.979099 2.254851 0.000000 9 N 7.612381 10.695625 12.765221 0.000000 10 C 3.202963 2.981010 4.424012 10.333082 0.000000 11 C 2.491290 4.471488 5.864507 10.045716 1.558402 12 C 3.549773 2.430095 3.603319 10.350763 1.548989 13 C 4.651899 3.361877 4.203102 11.779294 1.536037 14 C 3.034386 5.406957 6.926076 10.127369 2.553752 15 C 1.297330 4.929585 6.487177 8.869376 2.546890 16 C 5.509290 4.204511 4.388011 12.884820 2.574381 17 C 5.475422 3.645467 4.511212 12.166810 2.548321 18 C 1.379249 6.026464 7.801370 6.864871 4.410783 19 C 6.842170 5.098891 4.858631 14.183304 3.864266 20 C 6.814947 4.635693 4.969181 13.523124 3.842576 21 C 6.047942 2.199928 1.323503 12.298042 3.533856 22 C 2.314101 6.502031 7.984008 7.766370 4.791462 23 C 7.380469 5.253564 5.111400 14.448956 4.328486 24 C 2.458085 6.737558 8.667992 5.389378 5.515267 25 C 6.440141 1.321899 1.355335 11.800334 4.085019 26 C 3.735951 7.973056 9.819376 4.831779 6.818200 27 C 2.840966 6.460173 8.564298 4.832477 5.545681 28 C 4.873690 8.819344 10.745438 3.509290 7.911224 29 C 4.223581 7.473542 9.607413 3.509906 6.839735 30 C 5.069439 8.597593 10.649703 2.595193 7.921461 31 C 6.470617 9.728348 11.796098 1.159968 9.242883 32 H 3.327889 4.961272 5.978573 10.939909 2.140848 33 H 2.962040 2.720164 4.199032 9.365035 2.164537 34 H 3.988920 3.304958 3.917117 10.994547 2.197695 35 H 2.807875 5.334174 7.110259 9.346129 2.829653 36 H 4.068373 5.512136 6.830563 11.090783 2.771184 37 H 3.275127 6.411627 7.883637 10.194382 3.500346 38 H 3.768752 1.993181 4.083152 9.650543 1.934902 39 H 5.246348 3.541883 4.828570 11.462973 2.713065 40 H 7.577765 5.921305 5.385508 15.026324 4.725859 41 H 7.554449 5.219707 5.571426 13.929303 4.711316 42 H 6.373590 3.227732 2.152700 12.893971 3.924791 43 H 3.356631 7.350114 8.731300 7.731064 5.807642 44 H 7.161655 2.101098 2.150309 11.999221 4.923995 45 H 4.090994 8.429981 10.129663 5.633766 7.125678 46 H 2.471789 5.645131 7.815808 5.650266 4.742735 47 H 5.836447 9.800433 11.667041 3.491826 8.899250 48 H 4.855995 7.557859 9.746076 3.492570 7.152585 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526672 2.528296 0.000000 14 C 1.532138 3.910754 3.075945 0.000000 15 C 1.507497 2.900031 3.870704 2.495210 0.000000 16 C 3.167462 3.088191 1.393862 3.839508 4.492046 17 C 3.566399 3.638956 1.394844 3.627533 4.912196 18 C 3.672706 4.410195 5.889778 4.293178 2.217646 19 C 4.448060 4.387805 2.448925 4.862410 5.831685 20 C 4.744019 4.798499 2.438489 4.688933 6.168106 21 C 4.829597 2.528448 3.456240 6.032839 5.413419 22 C 3.915481 4.550156 6.181600 4.770563 2.436343 23 C 5.075369 5.073673 2.792550 5.194229 6.529103 24 C 4.940781 5.521583 7.020513 5.352436 3.585841 25 C 5.612399 3.475027 4.082605 6.531212 6.171633 26 C 6.159975 6.701191 8.326041 6.588371 4.722530 27 C 5.225220 5.707777 7.007964 5.441393 4.126027 28 C 7.353708 7.814518 9.423605 7.673774 5.972424 29 C 6.586581 6.977956 8.276338 6.709238 5.510735 30 C 7.537884 7.935848 9.402861 7.727177 6.302620 31 C 8.918588 9.259377 10.704545 9.041169 7.719751 32 H 1.093397 2.820926 2.634705 2.149549 2.110312 33 H 2.842381 1.091654 3.462398 4.183619 2.624183 34 H 2.746187 1.089004 2.863483 4.224629 3.071153 35 H 2.167379 4.190733 3.542114 1.090530 2.755184 36 H 2.171114 4.245622 2.704906 1.092567 3.447442 37 H 2.163718 4.706000 4.018384 1.092479 2.726337 38 H 3.224360 2.424006 2.714049 3.780121 3.754692 39 H 3.753467 3.880677 2.130286 3.631873 4.938109 40 H 5.161226 5.067862 3.424289 5.643463 6.474514 41 H 5.624904 5.706651 3.422490 5.391212 7.023722 42 H 4.987590 2.864250 3.752482 6.272002 5.568188 43 H 4.950375 5.420823 7.181149 5.813852 3.495998 44 H 6.467622 4.458133 4.880612 7.254558 7.021233 45 H 6.338677 6.919274 8.607019 6.861761 4.846112 46 H 4.581846 5.060426 6.146651 4.726495 3.725676 47 H 8.289196 8.740414 10.415001 8.629803 6.866144 48 H 7.053629 7.377352 8.512025 7.063631 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369991 0.000000 18 C 6.630170 6.796362 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756149 1.390698 8.135196 2.424582 0.000000 21 C 3.510847 4.147665 6.837614 4.230623 4.780755 22 C 6.655095 7.280240 1.367515 8.010439 8.550316 23 C 2.364938 2.384115 8.634960 1.385979 1.384979 24 C 7.899976 7.769323 1.475714 9.253536 9.142179 25 C 4.683065 4.173639 7.310914 5.294688 4.836383 26 C 9.123621 9.133874 2.510061 10.488926 10.501130 27 C 8.072784 7.528459 2.483909 9.379336 8.906642 28 C 10.312723 10.122481 3.780504 11.670744 11.502625 29 C 9.391458 8.693908 3.763538 10.679803 10.060457 30 C 10.434107 9.927464 4.269714 11.758908 11.304760 31 C 11.781782 11.146808 5.704916 13.091575 12.513652 32 H 2.751935 3.850050 4.310121 3.981673 4.820222 33 H 4.138129 4.472478 3.618167 5.461282 5.724488 34 H 2.923795 4.160691 4.696627 4.203014 5.158393 35 H 4.565811 3.833910 4.109523 5.587765 4.990399 36 H 3.377846 3.005271 5.356391 4.164657 3.854509 37 H 4.558883 4.630807 4.321864 5.527160 5.584731 38 H 3.997527 2.873333 4.912429 5.045686 4.187603 39 H 3.350684 1.082981 6.586855 3.865955 2.145487 40 H 2.151598 3.865394 8.647055 1.082437 3.409887 41 H 3.839189 2.163317 8.901728 3.399786 1.083112 42 H 3.411944 4.634013 7.088807 4.058840 5.147553 43 H 7.572313 8.317319 2.212293 8.917381 9.574537 44 H 5.567556 4.712715 8.037148 6.062624 5.266654 45 H 9.261732 9.535069 2.740361 10.627616 10.875144 46 H 7.295599 6.557492 2.672967 8.560006 7.927335 47 H 11.252220 11.157567 4.654903 12.617888 12.535425 48 H 9.716677 8.764546 4.630726 10.951190 10.098803 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793618 8.843799 0.000000 24 C 7.841120 2.537993 9.783005 0.000000 25 C 2.091132 7.715550 5.337636 8.014510 0.000000 26 C 8.966707 3.031831 11.090280 1.400497 9.217605 27 C 7.909657 3.763457 9.720923 1.400251 7.721192 28 C 9.996818 4.411922 12.188690 2.421670 10.036197 29 C 9.057134 4.946486 10.951195 2.421943 8.676040 30 C 10.038529 5.208141 12.127068 2.794186 9.791600 31 C 11.270343 6.619393 13.398732 4.229411 10.871932 32 H 4.832654 4.221259 4.845972 5.693919 5.970438 33 H 3.239203 3.840981 6.110755 4.615211 3.884417 34 H 2.644658 4.517358 5.147132 5.954864 4.136157 35 H 6.343096 4.880190 5.736314 4.917809 6.513316 36 H 6.020117 5.791852 4.338292 6.412946 6.495575 37 H 6.910573 4.657298 5.956019 5.393523 7.551901 38 H 3.705134 5.655940 5.087989 5.587564 3.185211 39 H 4.597533 7.261056 3.369265 7.389156 4.185244 40 H 4.720502 8.515658 2.161347 9.973191 6.024631 41 H 5.585729 9.420163 2.144185 9.811636 5.310980 42 H 1.080327 6.933976 4.875618 8.211496 3.150493 43 H 7.625558 1.079879 9.813996 2.942751 8.520063 44 H 3.135364 8.552915 5.900881 8.604902 1.080400 45 H 9.182652 2.744862 11.344056 2.162148 9.658324 46 H 7.219922 4.025240 8.806464 2.146490 6.912377 47 H 10.897019 5.075216 13.184313 3.404368 10.998756 48 H 9.324429 5.884773 11.092372 3.404938 8.705328 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385524 2.788404 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407911 1.399879 1.399316 0.000000 31 C 3.720026 3.720405 2.453961 2.454232 1.435225 32 H 6.804005 6.148835 8.073792 7.527299 8.390851 33 H 5.755558 4.825391 6.829804 6.063783 6.962672 34 H 7.021089 6.359806 8.228131 7.669750 8.514589 35 H 6.211723 4.761069 7.162919 5.941601 7.047786 36 H 7.669636 6.422058 8.738480 7.660651 8.735786 37 H 6.492810 5.654247 7.607138 6.900885 7.786346 38 H 6.947027 5.176111 7.788334 6.252178 7.487606 39 H 8.782184 6.970320 9.663050 8.043115 9.335723 40 H 11.150581 10.206546 12.381126 11.534264 12.557970 41 H 11.193370 9.448716 12.122131 10.523930 11.818899 42 H 9.268760 8.446106 10.381108 9.651243 10.555561 43 H 2.929750 4.299350 4.258225 5.300101 5.283162 44 H 9.811711 8.161069 10.523005 8.996776 10.151539 45 H 1.084278 3.402075 2.131800 3.872814 3.385144 46 H 3.392204 1.083470 3.871819 2.146185 3.393437 47 H 2.146817 3.872354 1.083968 3.408068 2.157521 48 H 3.872760 2.147737 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276946 3.312127 0.000000 34 H 9.878828 2.593867 1.778320 0.000000 35 H 8.297136 3.058463 4.282397 4.730457 0.000000 36 H 10.023437 2.492841 4.743550 4.531043 1.775913 37 H 9.105261 2.474570 4.897822 4.856652 1.774434 38 H 8.654473 4.034883 2.571816 3.478960 3.480635 39 H 10.486111 4.305570 4.508527 4.617686 3.518826 40 H 13.917342 4.512087 6.141388 4.678320 6.463638 41 H 12.964248 5.796022 6.571732 6.158321 5.546008 42 H 11.835644 4.756197 3.632453 2.540784 6.741912 43 H 6.623131 5.156665 4.671478 5.291640 5.938292 44 H 11.136661 6.907507 4.774632 5.187816 7.120302 45 H 4.583694 6.828591 6.010748 7.074254 6.644166 46 H 4.597578 5.588907 4.280187 5.824770 3.959139 47 H 2.675654 8.947836 7.744590 9.086292 8.163111 48 H 2.675796 8.059326 6.514380 8.172796 6.186793 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979323 4.815207 0.000000 39 H 3.149879 4.689421 2.394779 0.000000 40 H 4.973088 6.181359 6.023026 4.948315 0.000000 41 H 4.518779 6.285539 4.734764 2.494159 4.297952 42 H 6.246261 7.042863 4.522384 5.255243 4.317032 43 H 6.830501 5.623971 6.644422 8.318929 9.355292 44 H 7.183229 8.308087 3.709124 4.560059 6.823444 45 H 7.949818 6.655657 7.499265 9.293993 11.201519 46 H 5.630115 5.099321 4.217408 5.943342 9.439511 47 H 9.706593 8.493281 8.834678 10.723942 13.291025 48 H 7.930821 7.348418 6.307381 8.008326 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043191 0.000000 43 H 10.463370 7.604938 0.000000 44 H 5.541738 4.166381 9.360410 0.000000 45 H 11.636942 9.362772 2.295596 10.334140 0.000000 46 H 8.425478 7.825611 4.765772 7.322233 4.294798 47 H 13.175204 11.234717 4.715164 11.495786 2.455000 48 H 10.459465 10.012149 6.316032 8.902837 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627302 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 3103.0267888570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846688200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2553 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1350 251. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000001015 -0.000002904 -0.000001721 2 9 0.000000686 -0.000002248 -0.000000274 3 9 0.000000039 0.000002011 0.000000544 4 8 -0.000000370 0.000002218 0.000001149 5 7 0.000000871 0.000000033 0.000002792 6 7 -0.000000182 -0.000000411 -0.000002042 7 7 -0.000000789 -0.000000461 0.000003427 8 7 -0.000000987 -0.000001343 0.000005325 9 7 0.000000224 0.000001928 -0.000000570 10 6 -0.000000213 0.000000448 -0.000000572 11 6 -0.000000098 -0.000000650 -0.000001908 12 6 0.000000090 -0.000001492 0.000001731 13 6 0.000000334 0.000000705 0.000001406 14 6 -0.000000243 0.000001405 -0.000002463 15 6 -0.000000045 -0.000001588 -0.000002326 16 6 -0.000000278 -0.000000437 -0.000001003 17 6 -0.000000290 0.000002182 0.000000512 18 6 0.000000817 -0.000000912 -0.000001231 19 6 0.000000359 -0.000000198 0.000000211 20 6 -0.000000463 0.000002851 0.000000569 21 6 -0.000000157 -0.000001202 0.000004574 22 6 0.000000239 -0.000003631 -0.000002525 23 6 -0.000000937 0.000001251 0.000000240 24 6 -0.000000203 -0.000000751 -0.000001676 25 6 0.000001880 0.000001084 0.000005835 26 6 -0.000000391 -0.000001896 -0.000001789 27 6 -0.000000111 0.000000433 0.000000145 28 6 0.000000985 -0.000000621 -0.000002360 29 6 -0.000000131 0.000001894 -0.000001075 30 6 -0.000000113 0.000000240 -0.000000302 31 6 -0.000000877 0.000001354 -0.000000759 32 1 -0.000000123 -0.000001368 -0.000002121 33 1 0.000000244 -0.000001493 0.000001341 34 1 0.000000632 -0.000002400 0.000001111 35 1 -0.000000415 0.000002098 -0.000002734 36 1 -0.000000343 0.000001627 -0.000003038 37 1 -0.000000138 0.000000632 -0.000004255 38 1 -0.000000271 0.000001513 0.000001753 39 1 -0.000000755 0.000003327 0.000000616 40 1 0.000000112 -0.000001078 -0.000000341 41 1 -0.000000530 0.000004088 0.000000905 42 1 0.000000803 -0.000003136 0.000003673 43 1 0.000000541 -0.000004370 -0.000002178 44 1 -0.000000184 0.000001504 0.000006395 45 1 0.000000468 -0.000002913 -0.000002630 46 1 -0.000000409 0.000001686 -0.000000452 47 1 0.000000122 -0.000001757 -0.000002160 48 1 -0.000000416 0.000002753 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000892 RMS 0.000000219 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= -1.31D-10 DEPred=-1.49D-10 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.30D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00317 0.00361 0.00540 0.00581 Eigenvalues --- 0.00754 0.00932 0.01165 0.01341 0.01506 Eigenvalues --- 0.01656 0.01815 0.01899 0.02089 0.02100 Eigenvalues --- 0.02152 0.02159 0.02177 0.02190 0.02196 Eigenvalues --- 0.02207 0.02214 0.02216 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02301 0.02440 Eigenvalues --- 0.02466 0.02511 0.02705 0.03176 0.03891 Eigenvalues --- 0.04905 0.05083 0.05313 0.05578 0.05612 Eigenvalues --- 0.05687 0.05939 0.06391 0.06534 0.06854 Eigenvalues --- 0.07607 0.08132 0.08467 0.09314 0.12739 Eigenvalues --- 0.14746 0.15230 0.15681 0.15923 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16025 0.16104 0.16118 0.16400 0.17201 Eigenvalues --- 0.17698 0.19277 0.20111 0.21948 0.22228 Eigenvalues --- 0.22732 0.23040 0.23203 0.23774 0.23965 Eigenvalues --- 0.24143 0.24681 0.24778 0.24918 0.25016 Eigenvalues --- 0.25194 0.25444 0.25886 0.26387 0.27517 Eigenvalues --- 0.27963 0.28924 0.29364 0.30423 0.31654 Eigenvalues --- 0.32376 0.32619 0.33919 0.34269 0.34513 Eigenvalues --- 0.34542 0.34636 0.34726 0.34883 0.35162 Eigenvalues --- 0.35380 0.35492 0.35505 0.35582 0.35648 Eigenvalues --- 0.35699 0.35809 0.36005 0.36058 0.36150 Eigenvalues --- 0.36633 0.40345 0.41320 0.41977 0.42620 Eigenvalues --- 0.43152 0.43448 0.44456 0.45767 0.46150 Eigenvalues --- 0.46726 0.46851 0.47325 0.47665 0.47797 Eigenvalues --- 0.47947 0.49201 0.49732 0.50682 0.51890 Eigenvalues --- 0.52976 0.53718 0.54707 0.56298 0.61532 Eigenvalues --- 0.64491 0.65147 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.19943133D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78206396D-03 Quartic linear search produced a step of -0.11537. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 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1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00001 0.00000 1.92120 A15 1.94501 0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 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0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.791798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702625 2.596033 2 9 0 -3.549743 -0.996917 1.767332 3 9 0 -6.992072 -0.956236 -1.398026 4 8 0 -0.814852 0.235584 -1.266430 5 7 0 -2.117986 2.018920 0.700401 6 7 0 1.555442 -1.053180 0.250010 7 7 0 -1.848159 2.725549 -0.421944 8 7 0 -3.657541 3.572046 0.623971 9 7 0 8.632053 0.992284 -1.669885 10 6 0 -1.513917 -0.222744 -0.135140 11 6 0 -0.878891 -1.581466 0.288218 12 6 0 -1.366033 0.817225 1.003264 13 6 0 -2.998720 -0.432979 -0.467662 14 6 0 -0.818773 -2.562064 -0.887477 15 6 0 0.489167 -1.409258 0.897568 16 6 0 -3.943091 -0.804518 0.487835 17 6 0 -3.470893 -0.248777 -1.767167 18 6 0 2.658559 -0.984794 1.075106 19 6 0 -5.286276 -0.986579 0.208986 20 6 0 -4.810132 -0.420915 -2.100107 21 6 0 -3.202399 2.529640 1.300652 22 6 0 2.416982 -1.301272 2.383379 23 6 0 -5.695606 -0.786904 -1.100029 24 6 0 3.953515 -0.574077 0.498795 25 6 0 -2.798446 3.644446 -0.421806 26 6 0 5.151763 -0.726360 1.207598 27 6 0 3.989655 -0.016962 -0.785347 28 6 0 6.357025 -0.323147 0.655836 29 6 0 5.189558 0.387751 -1.348606 30 6 0 6.378877 0.237079 -0.626867 31 6 0 7.624957 0.654468 -1.203876 32 1 0 -1.530685 -1.998298 1.060832 33 1 0 -0.311715 1.081032 1.105864 34 1 0 -1.733449 0.429167 1.952129 35 1 0 -0.159691 -2.178735 -1.667174 36 1 0 -1.814756 -2.714483 -1.309957 37 1 0 -0.436490 -3.527475 -0.547844 38 1 0 -1.011845 1.182581 -1.366733 39 1 0 -2.757870 0.030816 -2.532852 40 1 0 -5.983279 -1.271804 0.986484 41 1 0 -5.164112 -0.275494 -3.113360 42 1 0 -3.611530 2.120427 2.212937 43 1 0 3.101844 -1.308138 3.218278 44 1 0 -2.866341 4.390505 -1.200299 45 1 0 5.152434 -1.174230 2.195054 46 1 0 3.063231 0.096767 -1.335538 47 1 0 7.280171 -0.445824 1.210579 48 1 0 5.209102 0.820783 -2.342238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754646 4.676620 0.000000 4 O 4.600378 4.266426 6.292518 0.000000 5 N 5.073542 3.504789 6.083721 2.957511 0.000000 6 N 2.560131 5.326194 8.705482 3.094963 4.809857 7 N 5.960933 4.641667 6.400633 2.825032 1.353437 8 N 7.158800 4.711085 5.976027 4.773518 2.188212 9 N 9.348241 12.812788 15.747505 9.485747 11.056020 10 C 3.851191 2.891941 5.669485 1.406618 2.467405 11 C 2.834613 3.108525 6.372230 2.392216 3.829887 12 C 3.662983 2.939983 6.368961 2.406993 1.449561 13 C 5.014520 2.369990 4.133549 2.419563 2.855149 14 C 3.920979 4.117753 6.399137 2.823199 5.019435 15 C 1.745161 4.152024 7.838617 3.014773 4.311441 16 C 5.233946 1.352350 3.588283 3.734318 3.368679 17 C 6.250861 3.613670 3.610466 2.745887 3.614098 18 C 2.534430 6.246786 9.962524 4.363107 5.654917 19 C 6.542099 2.333258 2.343746 4.864582 4.394608 20 C 7.399414 4.108216 2.353794 4.133796 4.587297 21 C 5.942300 3.574220 5.813416 4.189628 1.340555 22 C 1.715645 6.006159 10.146347 5.111534 5.867028 23 C 7.497150 3.587561 1.341006 4.989482 4.890150 24 C 3.981740 7.621473 11.115298 5.148679 6.605104 25 C 7.097833 5.186427 6.301252 4.033407 2.089189 26 C 4.705954 8.723687 12.422353 6.530440 7.787366 27 C 4.968840 8.019913 11.038838 4.835133 6.607234 28 C 6.079920 9.991668 13.521004 7.446013 8.792785 29 C 6.287146 9.380925 12.255646 6.006901 7.762689 30 C 6.759631 10.287488 13.446224 7.222103 8.782555 31 C 8.190712 11.680286 14.706787 8.450430 10.020626 32 H 2.775466 2.361884 6.079360 3.304359 4.075889 33 H 3.335177 3.903874 7.419372 2.568211 2.075246 34 H 3.345023 2.316633 6.387174 3.352673 2.059613 35 H 4.387727 4.968397 6.946104 2.533529 5.201984 36 H 4.787811 3.928093 5.468436 3.115219 5.151562 37 H 3.827760 4.632073 7.092935 3.849693 5.928579 38 H 5.213100 4.584049 6.351270 0.972456 2.489188 39 H 6.457837 4.491645 4.493392 2.328319 3.849147 40 H 6.948563 2.570484 2.608281 5.836135 5.084408 41 H 8.352200 5.191126 2.597541 4.752727 5.393329 42 H 5.821949 3.149637 5.825201 4.845620 2.128084 43 H 2.452567 6.815109 11.105009 6.151113 6.682487 44 H 8.044081 6.188553 6.756358 4.634258 3.130034 45 H 4.439710 8.714486 12.666758 7.041161 8.080173 46 H 4.897772 7.386160 10.110481 3.881182 5.889374 47 H 6.780734 10.858209 14.517653 8.492896 9.729367 48 H 7.108156 9.844285 12.366000 6.147182 8.023677 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612381 10.695626 12.765229 0.000000 10 C 3.202957 2.981007 4.424003 10.333076 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549765 2.430095 3.603318 10.350754 1.548990 13 C 4.651892 3.361872 4.203086 11.779287 1.536037 14 C 3.034387 5.406959 6.926065 10.127372 2.553753 15 C 1.297331 4.929587 6.487174 8.869375 2.546889 16 C 5.509288 4.204499 4.387982 12.884817 2.574382 17 C 5.475410 3.645477 4.511216 12.166799 2.548322 18 C 1.379249 6.026468 7.801374 6.864870 4.410780 19 C 6.842165 5.098883 4.858606 14.183298 3.864266 20 C 6.814935 4.635704 4.969185 13.523112 3.842577 21 C 6.047934 2.199928 1.323503 12.298041 3.533849 22 C 2.314101 6.502042 7.984019 7.766367 4.791464 23 C 7.380462 5.253567 5.111392 14.448947 4.328488 24 C 2.458086 6.737560 8.667997 5.389377 5.515263 25 C 6.440137 1.321899 1.355336 11.800338 4.085015 26 C 3.735949 7.973080 9.819407 4.831777 6.818202 27 C 2.840969 6.460147 8.564272 4.832478 5.545668 28 C 4.873689 8.819365 10.745468 3.509286 7.911224 29 C 4.223583 7.473517 9.607391 3.509908 6.839722 30 C 5.069438 8.597592 10.649708 2.595193 7.921454 31 C 6.470615 9.728346 11.796103 1.159968 9.242875 32 H 3.327891 4.961264 5.978552 10.939911 2.140845 33 H 2.962031 2.720164 4.199038 9.365023 2.164535 34 H 3.988906 3.304959 3.917119 10.994532 2.197697 35 H 2.807873 5.334184 7.110259 9.346130 2.829657 36 H 4.068373 5.512134 6.830547 11.090784 2.771184 37 H 3.275134 6.411628 7.883623 10.194394 3.500346 38 H 3.768746 1.993188 4.083155 9.650538 1.934900 39 H 5.246335 3.541904 4.828586 11.462961 2.713067 40 H 7.577765 5.921294 5.385476 15.026322 4.725861 41 H 7.554433 5.219724 5.571442 13.929288 4.711316 42 H 6.373576 3.227731 2.152702 12.893965 3.924779 43 H 3.356632 7.350127 8.731317 7.731060 5.807645 44 H 7.161653 2.101097 2.150310 11.999229 4.923990 45 H 4.090990 8.430021 10.129713 5.633763 7.125683 46 H 2.471794 5.645077 7.815754 5.650268 4.742713 47 H 5.836445 9.800466 11.667087 3.491821 8.899253 48 H 4.855998 7.557816 9.746034 3.492573 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528300 0.000000 14 C 1.532138 3.910754 3.075942 0.000000 15 C 1.507496 2.900029 3.870702 2.495207 0.000000 16 C 3.167462 3.088194 1.393862 3.839506 4.492048 17 C 3.566391 3.638967 1.394844 3.627518 4.912189 18 C 3.672705 4.410191 5.889775 4.293175 2.217646 19 C 4.448057 4.387811 2.448925 4.862403 5.831684 20 C 4.744010 4.798512 2.438490 4.688916 6.168099 21 C 4.829587 2.528447 3.456231 6.032830 5.413414 22 C 3.915480 4.550160 6.181602 4.770557 2.436343 23 C 5.075363 5.073684 2.792551 5.194215 6.529099 24 C 4.940781 5.521576 7.020508 5.352437 3.585841 25 C 5.612396 3.475026 4.082598 6.531211 6.171634 26 C 6.159972 6.701200 8.326041 6.588358 4.722528 27 C 5.225223 5.707749 7.007952 5.441412 4.126029 28 C 7.353706 7.814524 9.423603 7.673764 5.972423 29 C 6.586584 6.977931 8.276326 6.709255 5.510737 30 C 7.537883 7.935838 9.402853 7.727178 6.302619 31 C 8.918586 9.259367 10.704536 9.041171 7.719750 32 H 1.093397 2.820921 2.634700 2.149549 2.110314 33 H 2.842381 1.091653 3.462400 4.183619 2.624184 34 H 2.746182 1.089004 2.863494 4.224625 3.071144 35 H 2.167380 4.190737 3.542115 1.090530 2.755180 36 H 2.171113 4.245622 2.704901 1.092567 3.447440 37 H 2.163716 4.705997 4.018378 1.092479 2.726335 38 H 3.224360 2.424009 2.714045 3.780123 3.754694 39 H 3.753458 3.880690 2.130287 3.631856 4.938101 40 H 5.161226 5.067868 3.424290 5.643459 6.474516 41 H 5.624893 5.706665 3.422490 5.391190 7.023712 42 H 4.987572 2.864245 3.752470 6.271984 5.568175 43 H 4.950375 5.420829 7.181152 5.813845 3.495997 44 H 6.467618 4.458131 4.880602 7.254557 7.021234 45 H 6.338670 6.919297 8.607022 6.861734 4.846108 46 H 4.581852 5.060379 6.146632 4.726531 3.725679 47 H 8.289193 8.740430 10.415002 8.629786 6.866142 48 H 7.053634 7.377316 8.512009 7.063658 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796353 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756148 1.390698 8.135188 2.424582 0.000000 21 C 3.510827 4.147675 6.837613 4.230611 4.780768 22 C 6.655101 7.280237 1.367515 8.010443 8.550313 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769314 1.475714 9.253533 9.142169 25 C 4.683048 4.173652 7.310917 5.294675 4.836397 26 C 9.123625 9.133866 2.510061 10.488927 10.501122 27 C 8.072775 7.528445 2.483908 9.379326 8.906628 28 C 10.312727 10.122472 3.780504 11.670744 11.502616 29 C 9.391448 8.693893 3.763538 10.679793 10.060442 30 C 10.434102 9.927451 4.269713 11.758901 11.304747 31 C 11.781777 11.146795 5.704914 13.091568 12.513638 32 H 2.751933 3.850040 4.310123 3.981668 4.820212 33 H 4.138133 4.472483 3.618165 5.461287 5.724495 34 H 2.923808 4.160707 4.696615 4.203030 5.158414 35 H 4.565813 3.833900 4.109517 5.587761 4.990387 36 H 3.377844 3.005251 5.356388 4.164647 3.854486 37 H 4.558878 4.630789 4.321866 5.527148 5.584709 38 H 3.997523 2.873334 4.912429 5.045682 4.187604 39 H 3.350684 1.082981 6.586845 3.865954 2.145486 40 H 2.151599 3.865393 8.647058 1.082437 3.409887 41 H 3.839188 2.163317 8.901715 3.399787 1.083112 42 H 3.411922 4.634019 7.088799 4.058827 5.147564 43 H 7.572322 8.317318 2.212293 8.917387 9.574536 44 H 5.567535 4.712723 8.037153 6.062606 5.266663 45 H 9.261741 9.535063 2.740361 10.627621 10.875137 46 H 7.295584 6.557474 2.672964 8.559991 7.927320 47 H 11.252227 11.157561 4.654904 12.617891 12.535417 48 H 9.716663 8.764529 4.630725 10.951175 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793622 8.843800 0.000000 24 C 7.841119 2.537992 9.782999 0.000000 25 C 2.091132 7.715560 5.337638 8.014513 0.000000 26 C 8.966729 3.031834 11.090277 1.400497 9.217632 27 C 7.909628 3.763453 9.720912 1.400251 7.721165 28 C 9.996838 4.411924 12.188686 2.421671 10.036222 29 C 9.057108 4.946483 10.951183 2.421943 8.676014 30 C 10.038526 5.208139 12.127059 2.794185 9.791601 31 C 11.270341 6.619390 13.398722 4.229409 10.871933 32 H 4.832635 4.221262 4.845964 5.693921 5.970426 33 H 3.239207 3.840990 6.110763 4.615204 3.884417 34 H 2.644659 4.517352 5.147153 5.954850 4.136158 35 H 6.343095 4.880181 5.736305 4.917806 6.513325 36 H 6.020104 5.791848 4.338275 6.412945 6.495570 37 H 6.910560 4.657290 5.956001 5.393529 7.551899 38 H 3.705137 5.655945 5.087988 5.587561 3.185217 39 H 4.597551 7.261052 3.369265 7.389145 4.185269 40 H 4.720484 8.515666 2.161347 9.973191 6.024613 41 H 5.585750 9.420156 2.144185 9.811623 5.311004 42 H 1.080327 6.933976 4.875622 8.211488 3.150494 43 H 7.625569 1.079879 9.813999 2.942749 8.520077 44 H 3.135364 8.552927 5.900877 8.604907 1.080400 45 H 9.182692 2.744869 11.344054 2.162148 9.658368 46 H 7.219867 4.025233 8.806450 2.146490 6.912321 47 H 10.897053 5.075220 13.184310 3.404368 10.998795 48 H 9.324386 5.884769 11.092357 3.404938 8.705282 26 27 28 29 30 26 C 0.000000 27 C 2.413622 0.000000 28 C 1.385524 2.788404 0.000000 29 C 2.788701 1.385937 2.426138 0.000000 30 C 2.408170 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720404 2.453959 2.454232 1.435225 32 H 6.804005 6.148839 8.073792 7.527303 8.390852 33 H 5.755573 4.825356 6.829813 6.063751 6.962660 34 H 7.021091 6.359774 8.228130 7.669720 8.514573 35 H 6.211703 4.761089 7.162903 5.941617 7.047785 36 H 7.669622 6.422073 8.738469 7.660663 8.735785 37 H 6.492796 5.654279 7.607129 6.900916 7.786356 38 H 6.947035 5.176091 7.788340 6.252158 7.487599 39 H 8.782174 6.970305 9.663039 8.043099 9.335708 40 H 11.150586 10.206539 12.381131 11.534256 12.557967 41 H 11.193357 9.448700 12.122117 10.523912 11.818881 42 H 9.268776 8.446073 10.381122 9.651213 10.555553 43 H 2.929756 4.299343 4.258229 5.300096 5.283160 44 H 9.811742 8.161044 10.523034 8.996752 10.151543 45 H 1.084277 3.402075 2.131801 3.872814 3.385143 46 H 3.392204 1.083470 3.871819 2.146185 3.393436 47 H 2.146818 3.872355 1.083968 3.408069 2.157520 48 H 3.872761 2.147737 3.408043 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276933 3.312127 0.000000 34 H 9.878811 2.593860 1.778319 0.000000 35 H 8.297135 3.058463 4.282398 4.730457 0.000000 36 H 10.023436 2.492841 4.743548 4.531043 1.775913 37 H 9.105271 2.474567 4.897821 4.856643 1.774434 38 H 8.654465 4.034880 2.571814 3.478964 3.480643 39 H 10.486096 4.305560 4.508533 4.617702 3.518813 40 H 13.917338 4.512086 6.141395 4.678336 6.463637 41 H 12.964230 5.796009 6.571740 6.158342 5.545990 42 H 11.835636 4.756170 3.632455 2.540781 6.741902 43 H 6.623128 5.156667 4.671489 5.291637 5.938282 44 H 11.136666 6.907495 4.774632 5.187817 7.120312 45 H 4.583693 6.828589 6.010779 7.074269 6.644134 46 H 4.597577 5.588913 4.280126 5.824722 3.959182 47 H 2.675652 8.947836 7.744610 9.086300 8.163087 48 H 2.675796 8.059332 6.514334 8.172757 6.186822 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979321 4.815209 0.000000 39 H 3.149857 4.689403 2.394785 0.000000 40 H 4.973083 6.181350 6.023022 4.948314 0.000000 41 H 4.518751 6.285512 4.734766 2.494157 4.297952 42 H 6.246241 7.042839 4.522384 5.255256 4.317014 43 H 6.830495 5.623961 6.644429 8.318926 9.355303 44 H 7.183223 8.308085 3.709128 4.560081 6.823420 45 H 7.949793 6.655623 7.499281 9.293983 11.201530 46 H 5.630145 5.099377 4.217369 5.943325 9.439498 47 H 9.706575 8.493261 8.834690 10.723931 13.291033 48 H 7.930844 7.348463 6.307351 8.008309 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043210 0.000000 43 H 10.463366 7.604943 0.000000 44 H 5.541759 4.166382 9.360426 0.000000 45 H 11.636928 9.362806 2.295612 10.334188 0.000000 46 H 8.425461 7.825554 4.765762 7.322178 4.294798 47 H 13.175190 11.234745 4.715173 11.495830 2.455001 48 H 10.459446 10.012104 6.316025 8.902792 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0275638028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854437064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3061 377. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000788 -0.000003996 -0.000002419 2 9 0.000000555 -0.000002236 -0.000000033 3 9 -0.000000495 0.000001988 0.000000343 4 8 -0.000000858 0.000002239 0.000000673 5 7 -0.000000571 -0.000000493 0.000002883 6 7 -0.000000458 -0.000001283 -0.000001294 7 7 0.000000480 0.000000915 0.000004465 8 7 0.000000832 -0.000000551 0.000006015 9 7 -0.000000720 0.000001708 -0.000000281 10 6 -0.000000107 0.000000024 0.000000245 11 6 0.000000025 -0.000000268 -0.000001944 12 6 0.000000298 -0.000001663 0.000001079 13 6 0.000000175 0.000000787 0.000000709 14 6 -0.000000256 0.000001194 -0.000002671 15 6 0.000000253 -0.000000389 -0.000002055 16 6 0.000000666 -0.000000278 -0.000000644 17 6 -0.000000312 0.000002475 0.000000531 18 6 0.000000884 -0.000001147 -0.000001265 19 6 -0.000000713 -0.000000190 -0.000000557 20 6 -0.000000411 0.000002698 0.000000573 21 6 0.000000114 -0.000001719 0.000004112 22 6 0.000000330 -0.000002837 -0.000002257 23 6 0.000000052 0.000001319 0.000000923 24 6 0.000000100 -0.000001097 -0.000001644 25 6 -0.000000111 -0.000000360 0.000004606 26 6 -0.000000153 -0.000001572 -0.000002275 27 6 -0.000000185 0.000000721 -0.000000205 28 6 -0.000000002 -0.000000866 -0.000002260 29 6 -0.000000032 0.000001535 -0.000000462 30 6 -0.000000281 0.000000445 -0.000000585 31 6 0.000000537 0.000001668 -0.000001180 32 1 0.000000072 -0.000001591 -0.000001878 33 1 0.000000342 -0.000001472 0.000001416 34 1 0.000000339 -0.000002306 0.000001048 35 1 -0.000000477 0.000002096 -0.000002580 36 1 -0.000000416 0.000001553 -0.000003092 37 1 -0.000000088 0.000000577 -0.000004428 38 1 -0.000000189 0.000001689 0.000001692 39 1 -0.000000548 0.000003384 0.000000709 40 1 0.000000331 -0.000001107 -0.000000199 41 1 -0.000000576 0.000004101 0.000000958 42 1 0.000000483 -0.000002862 0.000003703 43 1 0.000000689 -0.000004201 -0.000002212 44 1 -0.000000226 0.000001670 0.000006455 45 1 0.000000429 -0.000003004 -0.000002270 46 1 -0.000000409 0.000001609 -0.000000512 47 1 0.000000244 -0.000001722 -0.000002027 48 1 -0.000000423 0.000002813 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006455 RMS 0.000001782 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 0.000000183 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -3.41D-11 DEPred=-5.79D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 1.05D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00318 0.00352 0.00545 0.00583 Eigenvalues --- 0.00761 0.00926 0.01179 0.01367 0.01490 Eigenvalues --- 0.01658 0.01827 0.01902 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02169 0.02190 0.02199 Eigenvalues --- 0.02207 0.02215 0.02217 0.02222 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02313 0.02448 Eigenvalues --- 0.02468 0.02509 0.02731 0.03186 0.03874 Eigenvalues --- 0.04922 0.05059 0.05311 0.05553 0.05612 Eigenvalues --- 0.05695 0.05961 0.06469 0.06523 0.06850 Eigenvalues --- 0.07638 0.08297 0.08411 0.09311 0.12705 Eigenvalues --- 0.14707 0.15180 0.15610 0.15925 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16020 Eigenvalues --- 0.16027 0.16100 0.16146 0.16404 0.17225 Eigenvalues --- 0.17540 0.19246 0.19846 0.21940 0.22250 Eigenvalues --- 0.22709 0.22958 0.23294 0.23901 0.23997 Eigenvalues --- 0.24156 0.24705 0.24721 0.24948 0.25016 Eigenvalues --- 0.25189 0.25510 0.25859 0.26496 0.27423 Eigenvalues --- 0.27941 0.28838 0.29398 0.30537 0.31670 Eigenvalues --- 0.32359 0.32823 0.34016 0.34512 0.34539 Eigenvalues --- 0.34603 0.34658 0.34702 0.34941 0.35111 Eigenvalues --- 0.35443 0.35494 0.35503 0.35601 0.35681 Eigenvalues --- 0.35687 0.35800 0.36027 0.36083 0.36250 Eigenvalues --- 0.36654 0.40490 0.41614 0.41980 0.42694 Eigenvalues --- 0.43045 0.43427 0.44402 0.45623 0.46461 Eigenvalues --- 0.46639 0.46824 0.47393 0.47673 0.47867 Eigenvalues --- 0.47916 0.49125 0.49759 0.50311 0.51935 Eigenvalues --- 0.53054 0.53615 0.54637 0.56327 0.61733 Eigenvalues --- 0.64886 0.64980 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.64980502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81133915D-03 Quartic linear search produced a step of -0.30267. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 0.00000 1.79117 A9 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 -0.00000 1.92120 A15 1.94501 0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 -0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 0.00000 2.12491 A51 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 0.00000 2.14142 A56 2.21411 0.00000 -0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 0.00000 0.00000 1.92098 A58 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A59 2.25117 0.00000 -0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 -0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 -0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A79 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A82 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D1 0.00687 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00531 -0.00000 -0.00000 -0.00000 -0.00001 -0.00532 D4 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00000 0.00000 -2.84255 D6 -0.75684 0.00000 0.00000 -0.00000 0.00000 -0.75684 D7 1.35651 -0.00000 0.00000 -0.00000 0.00000 1.35651 D8 3.03736 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00993 -0.00000 -0.00000 -0.00000 -0.00001 0.00992 D10 -1.02818 0.00000 -0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05800 D12 3.12130 -0.00000 -0.00000 -0.00001 -0.00001 3.12129 D13 1.97290 0.00000 0.00000 -0.00001 -0.00000 1.97290 D14 -2.22410 -0.00000 0.00001 -0.00001 -0.00001 -2.22411 D15 -0.16081 0.00000 0.00001 -0.00001 -0.00001 -0.16081 D16 -0.01610 -0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 0.00000 0.00000 -0.00000 0.00000 3.13192 D18 -3.02891 -0.00000 -0.00000 0.00001 0.00000 -3.02891 D19 0.11912 0.00000 -0.00000 0.00001 0.00000 0.11912 D20 -0.00633 -0.00000 -0.00000 -0.00001 -0.00001 -0.00634 D21 -3.13821 -0.00000 -0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00001 -0.00843 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 -0.00000 0.00000 -0.92016 D31 1.25127 0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D34 -0.81950 0.00000 0.00000 0.00000 0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 0.00000 0.00000 1.22619 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17585 D37 -2.93591 0.00000 0.00000 0.00000 0.00000 -2.93591 D38 -0.89022 -0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23060 -0.00000 -0.00000 0.00000 0.00000 1.23061 D40 -0.85353 -0.00000 -0.00000 0.00001 0.00000 -0.85353 D41 -2.96068 -0.00000 -0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 0.00000 -0.00000 0.00001 0.00000 -2.99784 D43 1.20121 0.00000 -0.00000 0.00001 0.00001 1.20122 D44 -0.90594 0.00000 -0.00000 0.00001 0.00000 -0.90593 D45 -0.88771 0.00000 -0.00000 0.00000 0.00000 -0.88771 D46 -2.97184 0.00000 -0.00000 0.00001 0.00000 -2.97184 D47 1.20419 0.00000 -0.00000 0.00001 0.00000 1.20420 D48 -3.07064 0.00000 -0.00000 0.00000 0.00000 -3.07064 D49 0.06470 0.00000 -0.00000 0.00001 0.00000 0.06471 D50 1.14976 -0.00000 -0.00000 -0.00000 -0.00000 1.14976 D51 -1.99808 -0.00000 -0.00000 0.00000 -0.00000 -1.99808 D52 -0.96892 -0.00000 -0.00000 0.00000 -0.00000 -0.96892 D53 2.16642 -0.00000 -0.00001 0.00000 -0.00000 2.16642 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00001 1.11855 D55 -0.98376 0.00000 -0.00000 -0.00000 -0.00001 -0.98376 D56 -3.07157 -0.00000 -0.00000 -0.00000 -0.00001 -3.07157 D57 -1.07225 -0.00000 -0.00000 -0.00001 -0.00001 -1.07226 D58 3.10861 -0.00000 -0.00000 -0.00001 -0.00001 3.10861 D59 1.02080 -0.00000 -0.00000 -0.00001 -0.00001 1.02080 D60 -3.12402 0.00000 -0.00000 -0.00000 -0.00001 -3.12402 D61 1.05685 0.00000 -0.00000 -0.00000 -0.00001 1.05684 D62 -1.03096 -0.00000 -0.00000 -0.00001 -0.00001 -1.03097 D63 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93016 D64 -1.22182 -0.00000 -0.00000 -0.00000 -0.00001 -1.22182 D65 -2.17107 0.00000 -0.00000 0.00000 0.00000 -2.17107 D66 0.96014 -0.00000 -0.00000 -0.00000 -0.00000 0.96014 D67 -0.10462 0.00000 -0.00000 0.00000 0.00000 -0.10462 D68 3.02659 -0.00000 -0.00000 -0.00000 -0.00001 3.02659 D69 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00432 D70 3.13105 0.00000 -0.00000 0.00000 0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13297 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 -0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 0.00000 -0.00000 0.00000 0.00000 3.13841 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 -0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 -0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13448 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13044 0.00000 0.00000 0.00000 0.00001 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92648 -0.00000 -0.00001 0.00000 -0.00001 -2.92649 D90 0.21675 -0.00000 -0.00001 0.00000 -0.00001 0.21675 D91 0.22985 -0.00000 -0.00001 0.00000 -0.00001 0.22984 D92 -2.91011 -0.00000 -0.00001 0.00000 -0.00001 -2.91011 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11905 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.560161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702629 2.596028 2 9 0 -3.549737 -0.996918 1.767331 3 9 0 -6.992071 -0.956236 -1.398022 4 8 0 -0.814856 0.235592 -1.266433 5 7 0 -2.117989 2.018920 0.700404 6 7 0 1.555445 -1.053184 0.250007 7 7 0 -1.848163 2.725552 -0.421940 8 7 0 -3.657550 3.572038 0.623976 9 7 0 8.632060 0.992274 -1.669883 10 6 0 -1.513917 -0.222740 -0.135142 11 6 0 -0.878890 -1.581464 0.288213 12 6 0 -1.366032 0.817227 1.003262 13 6 0 -2.998720 -0.432974 -0.467662 14 6 0 -0.818772 -2.562061 -0.887483 15 6 0 0.489168 -1.409256 0.897565 16 6 0 -3.943088 -0.804517 0.487835 17 6 0 -3.470894 -0.248770 -1.767166 18 6 0 2.658561 -0.984795 1.075105 19 6 0 -5.286273 -0.986580 0.208988 20 6 0 -4.810133 -0.420911 -2.100104 21 6 0 -3.202405 2.529634 1.300655 22 6 0 2.416980 -1.301268 2.383379 23 6 0 -5.695606 -0.786903 -1.100026 24 6 0 3.953517 -0.574079 0.498795 25 6 0 -2.798458 3.644441 -0.421804 26 6 0 5.151763 -0.726351 1.207604 27 6 0 3.989661 -0.016976 -0.785352 28 6 0 6.357026 -0.323138 0.655843 29 6 0 5.189565 0.387735 -1.348611 30 6 0 6.378881 0.237074 -0.626866 31 6 0 7.624963 0.654462 -1.203875 32 1 0 -1.530684 -1.998297 1.060827 33 1 0 -0.311715 1.081037 1.105858 34 1 0 -1.733443 0.429167 1.952129 35 1 0 -0.159695 -2.178728 -1.667181 36 1 0 -1.814755 -2.714484 -1.309960 37 1 0 -0.436483 -3.527470 -0.547851 38 1 0 -1.011848 1.182589 -1.366733 39 1 0 -2.757873 0.030828 -2.532851 40 1 0 -5.983275 -1.271807 0.986486 41 1 0 -5.164115 -0.275487 -3.113357 42 1 0 -3.611534 2.120417 2.212939 43 1 0 3.101841 -1.308133 3.218279 44 1 0 -2.866356 4.390500 -1.200295 45 1 0 5.152432 -1.174208 2.195066 46 1 0 3.063238 0.096744 -1.335548 47 1 0 7.280169 -0.445805 1.210590 48 1 0 5.209110 0.820757 -2.342247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073544 3.504785 6.083718 2.957510 0.000000 6 N 2.560131 5.326192 8.705483 3.094973 4.809865 7 N 5.960936 4.641664 6.400632 2.825030 1.353436 8 N 7.158801 4.711077 5.976017 4.773514 2.188211 9 N 9.348242 12.812787 15.747510 9.485756 11.056031 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372228 2.392219 3.829887 12 C 3.662985 2.939982 6.368960 2.406992 1.449561 13 C 5.014519 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117751 6.399136 2.823203 5.019436 15 C 1.745161 4.152020 7.838615 3.014778 4.311442 16 C 5.233942 1.352351 3.588283 3.734316 3.368675 17 C 6.250861 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246782 9.962524 4.363114 5.654921 19 C 6.542095 2.333259 2.343746 4.864580 4.394604 20 C 7.399413 4.108216 2.353794 4.133793 4.587293 21 C 5.942301 3.574212 5.813409 4.189625 1.340555 22 C 1.715644 6.006152 10.146344 5.111539 5.867027 23 C 7.497146 3.587561 1.341007 4.989479 4.890146 24 C 3.981740 7.621470 11.115299 5.148687 6.605110 25 C 7.097835 5.186419 6.301240 4.033401 2.089187 26 C 4.705953 8.723681 12.422353 6.530447 7.787366 27 C 4.968840 8.019913 11.038841 4.835143 6.607249 28 C 6.079920 9.991664 13.521005 7.446020 8.792787 29 C 6.287147 9.380925 12.255650 6.006910 7.762704 30 C 6.759632 10.287486 13.446227 7.222112 8.782564 31 C 8.190714 11.680284 14.706792 8.450438 10.020636 32 H 2.775465 2.361881 6.079357 3.304361 4.075888 33 H 3.335185 3.903874 7.419371 2.568208 2.075246 34 H 3.345021 2.316634 6.387176 3.352672 2.059613 35 H 4.387729 4.968394 6.946100 2.533530 5.201983 36 H 4.787809 3.928093 5.468436 3.115227 5.151566 37 H 3.827756 4.632075 7.092938 3.849696 5.928579 38 H 5.213105 4.584048 6.351270 0.972456 2.489187 39 H 6.457839 4.491645 4.493392 2.328317 3.849142 40 H 6.948557 2.570484 2.608282 5.836133 5.084404 41 H 8.352198 5.191126 2.597541 4.752724 5.393325 42 H 5.821948 3.149629 5.825192 4.845617 2.128084 43 H 2.452567 6.815100 11.105005 6.151117 6.682485 44 H 8.044084 6.188545 6.756346 4.634252 3.130033 45 H 4.439710 8.714478 12.666757 7.041167 8.080167 46 H 4.897773 7.386162 10.110485 3.881194 5.889395 47 H 6.780734 10.858202 14.517653 8.492902 9.729365 48 H 7.108157 9.844287 12.366006 6.147192 8.023697 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979102 2.254853 0.000000 9 N 7.612382 10.695639 12.765246 0.000000 10 C 3.202961 2.981007 4.423999 10.333080 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549769 2.430093 3.603318 10.350758 1.548989 13 C 4.651895 3.361869 4.203077 11.779292 1.536036 14 C 3.034386 5.406960 6.926062 10.127373 2.553754 15 C 1.297330 4.929589 6.487173 8.869376 2.546890 16 C 5.509289 4.204496 4.387973 12.884819 2.574381 17 C 5.475414 3.645474 4.511206 12.166805 2.548321 18 C 1.379249 6.026473 7.801378 6.864871 4.410782 19 C 6.842165 5.098882 4.858596 14.183301 3.864265 20 C 6.814938 4.635702 4.969175 13.523119 3.842576 21 C 6.047941 2.199929 1.323503 12.298054 3.533846 22 C 2.314101 6.502041 7.984018 7.766369 4.791464 23 C 7.380463 5.253566 5.111382 14.448952 4.328487 24 C 2.458086 6.737567 8.668005 5.389378 5.515265 25 C 6.440146 1.321899 1.355336 11.800357 4.085010 26 C 3.735949 7.973080 9.819408 4.831777 6.818202 27 C 2.840968 6.460164 8.564290 4.832479 5.545672 28 C 4.873689 8.819368 10.745471 3.509286 7.911225 29 C 4.223583 7.473534 9.607410 3.509909 6.839726 30 C 5.069438 8.597602 10.649720 2.595193 7.921457 31 C 6.470616 9.728358 11.796118 1.159968 9.242878 32 H 3.327891 4.961263 5.978547 10.939911 2.140846 33 H 2.962037 2.720159 4.199037 9.365026 2.164534 34 H 3.988906 3.304957 3.917119 10.994531 2.197697 35 H 2.807876 5.334183 7.110254 9.346134 2.829655 36 H 4.068374 5.512140 6.830546 11.090787 2.771189 37 H 3.275125 6.411629 7.883621 10.194387 3.500348 38 H 3.768757 1.993186 4.083152 9.650548 1.934901 39 H 5.246341 3.541900 4.828576 11.462970 2.713067 40 H 7.577763 5.921292 5.385467 15.026323 4.725860 41 H 7.554437 5.219722 5.571431 13.929295 4.711315 42 H 6.373580 3.227732 2.152703 12.893976 3.924776 43 H 3.356632 7.350125 8.731314 7.731062 5.807644 44 H 7.161662 2.101097 2.150310 11.999251 4.923986 45 H 4.090991 8.430016 10.129707 5.633763 7.125683 46 H 2.471793 5.645101 7.815778 5.650269 4.742720 47 H 5.836446 9.800465 11.667086 3.491820 8.899253 48 H 4.855997 7.557839 9.746061 3.492575 7.152573 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393862 3.839506 4.492046 17 C 3.566391 3.638965 1.394844 3.627521 4.912190 18 C 3.672706 4.410192 5.889776 4.293177 2.217647 19 C 4.448055 4.387811 2.448925 4.862402 5.831682 20 C 4.744009 4.798510 2.438489 4.688916 6.168098 21 C 4.829584 2.528447 3.456224 6.032827 5.413414 22 C 3.915481 4.550157 6.181600 4.770558 2.436343 23 C 5.075361 5.073683 2.792551 5.194214 6.529097 24 C 4.940782 5.521578 7.020509 5.352437 3.585841 25 C 5.612392 3.475024 4.082588 6.531207 6.171634 26 C 6.159974 6.701197 8.326041 6.588362 4.722529 27 C 5.225222 5.707756 7.007956 5.441407 4.126028 28 C 7.353707 7.814522 9.423604 7.673768 5.972424 29 C 6.586583 6.977938 8.276330 6.709251 5.510736 30 C 7.537883 7.935841 9.402856 7.727178 6.302620 31 C 8.918587 9.259370 10.704539 9.041171 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183620 2.624187 34 H 2.746182 1.089004 2.863495 4.224626 3.071141 35 H 2.167379 4.190736 3.542113 1.090530 2.755182 36 H 2.171114 4.245625 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726332 38 H 3.224363 2.424008 2.714044 3.780127 3.754698 39 H 3.753460 3.880688 2.130287 3.631862 4.938104 40 H 5.161223 5.067867 3.424289 5.643456 6.474512 41 H 5.624891 5.706663 3.422490 5.391190 7.023711 42 H 4.987568 2.864245 3.752462 6.271980 5.568174 43 H 4.950375 5.420825 7.181149 5.813847 3.495998 44 H 6.467614 4.458130 4.880592 7.254554 7.021235 45 H 6.338673 6.919290 8.607021 6.861743 4.846111 46 H 4.581850 5.060391 6.146638 4.726522 3.725677 47 H 8.289195 8.740425 10.415002 8.629792 6.866144 48 H 7.053632 7.377326 8.512014 7.063651 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796356 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135190 2.424581 0.000000 21 C 3.510819 4.147667 6.837617 4.230603 4.780760 22 C 6.655097 7.280237 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899974 7.769317 1.475714 9.253533 9.142172 25 C 4.683038 4.173638 7.310924 5.294665 4.836384 26 C 9.123623 9.133869 2.510061 10.488926 10.501124 27 C 8.072777 7.528451 2.483908 9.379328 8.906633 28 C 10.312725 10.122476 3.780504 11.670743 11.502619 29 C 9.391450 8.693899 3.763538 10.679795 10.060448 30 C 10.434103 9.927457 4.269713 11.758903 11.304752 31 C 11.781778 11.146801 5.704915 13.091570 12.513643 32 H 2.751930 3.850039 4.310123 3.981664 4.820209 33 H 4.138132 4.472479 3.618168 5.461287 5.724492 34 H 2.923810 4.160708 4.696611 4.203033 5.158415 35 H 4.565809 3.833898 4.109523 5.587757 4.990383 36 H 3.377845 3.005259 5.356390 4.164648 3.854491 37 H 4.558881 4.630795 4.321861 5.527151 5.584713 38 H 3.997522 2.873333 4.912436 5.045682 4.187603 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151599 3.865393 8.647055 1.082437 3.409887 41 H 3.839188 2.163317 8.901718 3.399786 1.083112 42 H 3.411913 4.634012 7.088801 4.058818 5.147555 43 H 7.572316 8.317317 2.212293 8.917381 9.574534 44 H 5.567526 4.712710 8.037161 6.062596 5.266650 45 H 9.261738 9.535065 2.740361 10.627618 10.875139 46 H 7.295587 6.557481 2.672964 8.559995 7.927325 47 H 11.252224 11.157563 4.654904 12.617889 12.535419 48 H 9.716667 8.764535 4.630725 10.951180 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793614 8.843796 0.000000 24 C 7.841125 2.537992 9.783000 0.000000 25 C 2.091132 7.715561 5.337627 8.014523 0.000000 26 C 8.966729 3.031833 11.090277 1.400496 9.217635 27 C 7.909643 3.763453 9.720915 1.400251 7.721185 28 C 9.996840 4.411925 12.188687 2.421671 10.036228 29 C 9.057124 4.946484 10.951187 2.421943 8.676036 30 C 10.038536 5.208141 12.127062 2.794185 9.791616 31 C 11.270352 6.619392 13.398726 4.229410 10.871950 32 H 4.832631 4.221261 4.845960 5.693921 5.970421 33 H 3.239208 3.840991 6.110762 4.615207 3.884415 34 H 2.644660 4.517344 5.147155 5.954847 4.136157 35 H 6.343091 4.880187 5.736301 4.917811 6.513319 36 H 6.020104 5.791849 4.338276 6.412947 6.495569 37 H 6.910558 4.657289 5.956003 5.393523 7.551895 38 H 3.705136 5.655948 5.087988 5.587569 3.185212 39 H 4.597544 7.261054 3.369265 7.389151 4.185255 40 H 4.720476 8.515660 2.161347 9.973189 6.024602 41 H 5.585742 9.420156 2.144185 9.811626 5.310991 42 H 1.080328 6.933972 4.875613 8.211492 3.150494 43 H 7.625566 1.079879 9.813995 2.942750 8.520077 44 H 3.135364 8.552929 5.900866 8.604919 1.080400 45 H 9.182685 2.744868 11.344053 2.162148 9.658365 46 H 7.219889 4.025233 8.806454 2.146489 6.912347 47 H 10.897051 5.075220 13.184310 3.404368 10.998797 48 H 9.324408 5.884770 11.092363 3.404938 8.705311 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804006 6.148838 8.073793 7.527302 8.390853 33 H 5.755571 4.825364 6.829811 6.063758 6.962663 34 H 7.021083 6.359777 8.228123 7.669722 8.514571 35 H 6.211713 4.761087 7.162912 5.941616 7.047789 36 H 7.669627 6.422072 8.738474 7.660663 8.735788 37 H 6.492795 5.654266 7.607127 6.900903 7.786348 38 H 6.947040 5.176104 7.788346 6.252171 7.487608 39 H 8.782179 6.970312 9.663045 8.043107 9.335716 40 H 11.150583 10.206540 12.381128 11.534258 12.557967 41 H 11.193360 9.448706 12.122121 10.523919 11.818887 42 H 9.268774 8.446086 10.381122 9.651226 10.555561 43 H 2.929755 4.299345 4.258230 5.300098 5.283162 44 H 9.811747 8.161066 10.523042 8.996777 10.151561 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871819 2.146186 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276936 3.312131 0.000000 34 H 9.878809 2.593860 1.778320 0.000000 35 H 8.297139 3.058463 4.282397 4.730455 0.000000 36 H 10.023439 2.492840 4.743552 4.531046 1.775913 37 H 9.105264 2.474570 4.897822 4.856644 1.774434 38 H 8.654475 4.034882 2.571810 3.478964 3.480645 39 H 10.486104 4.305562 4.508529 4.617702 3.518814 40 H 13.917339 4.512081 6.141394 4.678338 6.463632 41 H 12.964236 5.796007 6.571736 6.158343 5.545986 42 H 11.835646 4.756164 3.632458 2.540782 6.741897 43 H 6.623130 5.156667 4.671490 5.291627 5.938289 44 H 11.136686 6.907490 4.774629 5.187815 7.120306 45 H 4.583693 6.828591 6.010773 7.074256 6.644148 46 H 4.597578 5.588911 4.280140 5.824729 3.959173 47 H 2.675652 8.947837 7.744605 9.086290 8.163098 48 H 2.675796 8.059330 6.514344 8.172763 6.186816 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815213 0.000000 39 H 3.149869 4.689410 2.394784 0.000000 40 H 4.973081 6.181352 6.023022 4.948314 0.000000 41 H 4.518756 6.285516 4.734765 2.494156 4.297952 42 H 6.246239 7.042836 4.522383 5.255249 4.317004 43 H 6.830497 5.623960 6.644431 8.318928 9.355295 44 H 7.183223 8.308082 3.709123 4.560067 6.823410 45 H 7.949802 6.655629 7.499283 9.293989 11.201524 46 H 5.630140 5.099357 4.217387 5.943333 9.439500 47 H 9.706582 8.493262 8.834694 10.723937 13.291029 48 H 7.930841 7.348446 6.307366 8.008317 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463364 7.604937 0.000000 44 H 5.541745 4.166382 9.360427 0.000000 45 H 11.636931 9.362797 2.295610 10.334187 0.000000 46 H 8.425467 7.825573 4.765764 7.322207 4.294797 47 H 13.175194 11.234741 4.715172 11.495834 2.455001 48 H 10.459453 10.012123 6.316027 8.902825 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 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 3103.0277113822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855912661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 5.00D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2053 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3308 2982. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003178 -0.000002171 2 9 0.000000390 -0.000002220 -0.000000224 3 9 -0.000000402 0.000001930 0.000000375 4 8 -0.000000271 0.000001653 0.000000614 5 7 0.000000264 -0.000000912 0.000003439 6 7 -0.000000121 -0.000000255 -0.000001442 7 7 -0.000000574 0.000000333 0.000004044 8 7 0.000000322 -0.000000909 0.000005241 9 7 -0.000000590 0.000001812 -0.000000401 10 6 -0.000000137 0.000000157 0.000000253 11 6 0.000000003 -0.000000349 -0.000001951 12 6 0.000000408 -0.000001389 0.000001467 13 6 -0.000000030 0.000000546 0.000000278 14 6 -0.000000290 0.000001219 -0.000002872 15 6 0.000000308 -0.000001346 -0.000001876 16 6 0.000000269 -0.000000493 -0.000000284 17 6 -0.000000343 0.000002364 0.000000553 18 6 0.000000466 -0.000001363 -0.000001504 19 6 -0.000000225 -0.000000182 -0.000000162 20 6 -0.000000453 0.000002747 0.000000608 21 6 0.000000465 -0.000001696 0.000004010 22 6 0.000000462 -0.000003379 -0.000002290 23 6 -0.000000125 0.000001537 0.000000559 24 6 0.000000059 -0.000000833 -0.000001581 25 6 0.000000271 0.000001142 0.000005322 26 6 0.000000117 -0.000001616 -0.000002074 27 6 -0.000000142 0.000000808 -0.000000630 28 6 0.000000036 -0.000001072 -0.000001821 29 6 -0.000000350 0.000001542 -0.000000475 30 6 -0.000000277 0.000000550 -0.000000802 31 6 0.000000337 0.000001504 -0.000000957 32 1 0.000000155 -0.000001394 -0.000002029 33 1 0.000000333 -0.000001496 0.000001546 34 1 0.000000387 -0.000002412 0.000001042 35 1 -0.000000424 0.000002118 -0.000002655 36 1 -0.000000383 0.000001650 -0.000003016 37 1 -0.000000147 0.000000653 -0.000004363 38 1 -0.000000300 0.000001685 0.000001862 39 1 -0.000000551 0.000003300 0.000000743 40 1 0.000000250 -0.000001127 -0.000000186 41 1 -0.000000647 0.000004091 0.000000906 42 1 0.000000537 -0.000002791 0.000003645 43 1 0.000000673 -0.000004257 -0.000002260 44 1 -0.000000221 0.000001635 0.000006394 45 1 0.000000472 -0.000003042 -0.000002428 46 1 -0.000000301 0.000001643 -0.000000448 47 1 0.000000285 -0.000001797 -0.000002035 48 1 -0.000000463 0.000002892 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000086 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= -3.77D-11 DEPred=-3.56D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.21D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00142 0.00322 0.00375 0.00523 0.00588 Eigenvalues --- 0.00759 0.00948 0.01196 0.01358 0.01492 Eigenvalues --- 0.01644 0.01830 0.01902 0.02086 0.02100 Eigenvalues --- 0.02151 0.02159 0.02165 0.02190 0.02197 Eigenvalues --- 0.02207 0.02215 0.02215 0.02222 0.02247 Eigenvalues --- 0.02255 0.02276 0.02287 0.02308 0.02459 Eigenvalues --- 0.02466 0.02509 0.02726 0.03488 0.03889 Eigenvalues --- 0.04923 0.05054 0.05336 0.05570 0.05613 Eigenvalues --- 0.05695 0.05978 0.06503 0.06554 0.06848 Eigenvalues --- 0.07632 0.08330 0.08393 0.09313 0.12670 Eigenvalues --- 0.14749 0.15228 0.15595 0.15927 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16029 0.16095 0.16182 0.16321 0.17226 Eigenvalues --- 0.17511 0.19295 0.19895 0.21943 0.22298 Eigenvalues --- 0.22742 0.23047 0.23363 0.23883 0.24061 Eigenvalues --- 0.24170 0.24716 0.24737 0.24965 0.25014 Eigenvalues --- 0.25188 0.25409 0.25877 0.26539 0.27564 Eigenvalues --- 0.27917 0.28922 0.29367 0.30546 0.31702 Eigenvalues --- 0.32332 0.32863 0.33875 0.34458 0.34515 Eigenvalues --- 0.34540 0.34637 0.34670 0.34892 0.35106 Eigenvalues --- 0.35461 0.35493 0.35504 0.35593 0.35669 Eigenvalues --- 0.35703 0.35764 0.36016 0.36085 0.36211 Eigenvalues --- 0.36491 0.40634 0.41416 0.41983 0.42707 Eigenvalues --- 0.43091 0.43435 0.44494 0.45662 0.46357 Eigenvalues --- 0.46574 0.46816 0.47528 0.47674 0.47824 Eigenvalues --- 0.47932 0.49062 0.49760 0.50024 0.51952 Eigenvalues --- 0.52874 0.53628 0.54747 0.56359 0.61432 Eigenvalues --- 0.64710 0.65276 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.08316733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57670 0.42330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 0.00000 0.00000 -0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -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=-1.106751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702645 2.596025 2 9 0 -3.549734 -0.996913 1.767336 3 9 0 -6.992076 -0.956239 -1.398009 4 8 0 -0.814861 0.235583 -1.266440 5 7 0 -2.117983 2.018922 0.700393 6 7 0 1.555443 -1.053184 0.250008 7 7 0 -1.848158 2.725548 -0.421954 8 7 0 -3.657532 3.572053 0.623969 9 7 0 8.632055 0.992294 -1.669872 10 6 0 -1.513918 -0.222744 -0.135145 11 6 0 -0.878892 -1.581467 0.288211 12 6 0 -1.366029 0.817228 1.003254 13 6 0 -2.998722 -0.432978 -0.467661 14 6 0 -0.818774 -2.562064 -0.887484 15 6 0 0.489166 -1.409260 0.897563 16 6 0 -3.943088 -0.804516 0.487840 17 6 0 -3.470899 -0.248777 -1.767164 18 6 0 2.658559 -0.984800 1.075105 19 6 0 -5.286274 -0.986579 0.208997 20 6 0 -4.810140 -0.420918 -2.100098 21 6 0 -3.202391 2.529646 1.300649 22 6 0 2.416980 -1.301284 2.383377 23 6 0 -5.695610 -0.786906 -1.100016 24 6 0 3.953515 -0.574080 0.498797 25 6 0 -2.798445 3.644445 -0.421816 26 6 0 5.151762 -0.726361 1.207602 27 6 0 3.989657 -0.016962 -0.785343 28 6 0 6.357024 -0.323144 0.655843 29 6 0 5.189560 0.387755 -1.348600 30 6 0 6.378877 0.237084 -0.626860 31 6 0 7.624959 0.654477 -1.203866 32 1 0 -1.530686 -1.998299 1.060825 33 1 0 -0.311710 1.081034 1.105848 34 1 0 -1.733441 0.429173 1.952123 35 1 0 -0.159699 -2.178731 -1.667184 36 1 0 -1.814757 -2.714491 -1.309959 37 1 0 -0.436481 -3.527473 -0.547853 38 1 0 -1.011852 1.182581 -1.366743 39 1 0 -2.757880 0.030818 -2.532852 40 1 0 -5.983274 -1.271802 0.986498 41 1 0 -5.164123 -0.275498 -3.113351 42 1 0 -3.611518 2.120436 2.212937 43 1 0 3.101841 -1.308154 3.218276 44 1 0 -2.866342 4.390503 -1.200310 45 1 0 5.152432 -1.174231 2.195058 46 1 0 3.063232 0.096767 -1.335536 47 1 0 7.280168 -0.445819 1.210587 48 1 0 5.209104 0.820789 -2.342230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754639 4.676620 0.000000 4 O 4.600391 4.266424 6.292515 0.000000 5 N 5.073556 3.504788 6.083721 2.957508 0.000000 6 N 2.560131 5.326188 8.705483 3.094975 4.809858 7 N 5.960948 4.641667 6.400636 2.825028 1.353436 8 N 7.158812 4.711088 5.976036 4.773515 2.188211 9 N 9.348242 12.812780 15.747513 9.485757 11.056014 10 C 3.851197 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829888 12 C 3.662996 2.939982 6.368960 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920973 4.117756 6.399139 2.823200 5.019435 15 C 1.745161 4.152017 7.838614 3.014781 4.311442 16 C 5.233941 1.352351 3.588283 3.734315 3.368678 17 C 6.250862 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246778 9.962524 4.363120 5.654919 19 C 6.542092 2.333259 2.343746 4.864579 4.394607 20 C 7.399412 4.108216 2.353794 4.133792 4.587295 21 C 5.942312 3.574222 5.813421 4.189627 1.340555 22 C 1.715644 6.006149 10.146343 5.111547 5.867034 23 C 7.497144 3.587561 1.341007 4.989478 4.890149 24 C 3.981740 7.621465 11.115300 5.148691 6.605103 25 C 7.097847 5.186427 6.301253 4.033402 2.089188 26 C 4.705954 8.723677 12.422353 6.530452 7.787364 27 C 4.968840 8.019906 11.038843 4.835144 6.607230 28 C 6.079920 9.991659 13.521006 7.446024 8.792781 29 C 6.287147 9.380918 12.255652 6.006910 7.762683 30 C 6.759632 10.287480 13.446230 7.222114 8.782550 31 C 8.190714 11.680278 14.706795 8.450440 10.020620 32 H 2.775464 2.361882 6.079353 3.304361 4.075892 33 H 3.335196 3.903873 7.419371 2.568209 2.075247 34 H 3.345033 2.316633 6.387174 3.352672 2.059612 35 H 4.387728 4.968396 6.946101 2.533524 5.201979 36 H 4.787805 3.928099 5.468440 3.115225 5.151569 37 H 3.827748 4.632082 7.092943 3.849692 5.928580 38 H 5.213115 4.584047 6.351269 0.972456 2.489185 39 H 6.457842 4.491645 4.493392 2.328315 3.849142 40 H 6.948553 2.570484 2.608282 5.836132 5.084407 41 H 8.352198 5.191126 2.597541 4.752722 5.393326 42 H 5.821959 3.149641 5.825206 4.845619 2.128084 43 H 2.452567 6.815097 11.105003 6.151126 6.682494 44 H 8.044096 6.188553 6.756361 4.634253 3.130033 45 H 4.439710 8.714476 12.666757 7.041173 8.080172 46 H 4.897772 7.386154 10.110488 3.881192 5.889370 47 H 6.780734 10.858198 14.517654 8.492907 9.729362 48 H 7.108157 9.844278 12.366009 6.147189 8.023670 6 7 8 9 10 6 N 0.000000 7 N 5.129800 0.000000 8 N 6.979095 2.254852 0.000000 9 N 7.612382 10.695622 12.765218 0.000000 10 C 3.202960 2.981007 4.424004 10.333077 0.000000 11 C 2.491290 4.471486 5.864498 10.045718 1.558402 12 C 3.549763 2.430094 3.603318 10.350746 1.548989 13 C 4.651894 3.361870 4.203089 11.779291 1.536036 14 C 3.034388 5.406958 6.926069 10.127377 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509287 4.204499 4.387987 12.884816 2.574380 17 C 5.475415 3.645475 4.511218 12.166809 2.548321 18 C 1.379249 6.026472 7.801374 6.864871 4.410783 19 C 6.842164 5.098885 4.858613 14.183299 3.864265 20 C 6.814939 4.635704 4.969191 13.523123 3.842575 21 C 6.047934 2.199929 1.323503 12.298031 3.533850 22 C 2.314101 6.502050 7.984022 7.766369 4.791468 23 C 7.380463 5.253569 5.111400 14.448954 4.328487 24 C 2.458086 6.737561 8.667994 5.389378 5.515265 25 C 6.440139 1.321899 1.355336 11.800334 4.085014 26 C 3.735949 7.973080 9.819402 4.831777 6.818203 27 C 2.840969 6.460146 8.564267 4.832479 5.545669 28 C 4.873689 8.819364 10.745460 3.509287 7.911225 29 C 4.223583 7.473514 9.607383 3.509909 6.839722 30 C 5.069439 8.597589 10.649699 2.595193 7.921455 31 C 6.470616 9.728343 11.796093 1.159968 9.242876 32 H 3.327891 4.961266 5.978557 10.939912 2.140847 33 H 2.962028 2.720161 4.199036 9.365012 2.164534 34 H 3.988901 3.304957 3.917118 10.994520 2.197697 35 H 2.807880 5.334176 7.110254 9.346141 2.829653 36 H 4.068376 5.512140 6.830558 11.090793 2.771190 37 H 3.275126 6.411626 7.883629 10.194389 3.500348 38 H 3.768757 1.993183 4.083152 9.650546 1.934901 39 H 5.246344 3.541899 4.828584 11.462975 2.713067 40 H 7.577761 5.921295 5.385484 15.026320 4.725859 41 H 7.554438 5.219724 5.571447 13.929302 4.711314 42 H 6.373573 3.227732 2.152703 12.893952 3.924781 43 H 3.356631 7.350137 8.731321 7.731062 5.807649 44 H 7.161657 2.101098 2.150310 11.999227 4.923989 45 H 4.090991 8.430023 10.129708 5.633764 7.125686 46 H 2.471794 5.645075 7.815749 5.650269 4.742714 47 H 5.836445 9.800464 11.667077 3.491821 8.899254 48 H 4.855997 7.557811 9.746025 3.492575 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075945 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839509 4.492044 17 C 3.566390 3.638965 1.394844 3.627521 4.912190 18 C 3.672706 4.410190 5.889777 4.293177 2.217647 19 C 4.448054 4.387811 2.448925 4.862405 5.831680 20 C 4.744007 4.798510 2.438489 4.688917 6.168098 21 C 4.829589 2.528447 3.456232 6.032833 5.413414 22 C 3.915481 4.550163 6.181602 4.770555 2.436343 23 C 5.075360 5.073683 2.792551 5.194216 6.529096 24 C 4.940782 5.521572 7.020509 5.352438 3.585841 25 C 5.612395 3.475025 4.082595 6.531209 6.171635 26 C 6.159973 6.701196 8.326042 6.588360 4.722529 27 C 5.225223 5.707742 7.007954 5.441414 4.126028 28 C 7.353707 7.814518 9.423604 7.673767 5.972423 29 C 6.586584 6.977923 8.276328 6.709257 5.510736 30 C 7.537884 7.935831 9.402856 7.727182 6.302620 31 C 8.918588 9.259359 10.704538 9.041176 7.719751 32 H 1.093397 2.820925 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746184 1.089004 2.863493 4.224628 3.071142 35 H 2.167379 4.190732 3.542112 1.090530 2.755184 36 H 2.171114 4.245627 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726330 38 H 3.224363 2.424008 2.714043 3.780124 3.754701 39 H 3.753459 3.880688 2.130287 3.631860 4.938105 40 H 5.161222 5.067867 3.424289 5.643460 6.474510 41 H 5.624890 5.706663 3.422490 5.391190 7.023711 42 H 4.987574 2.864246 3.752472 6.271988 5.568174 43 H 4.950375 5.420833 7.181151 5.813844 3.495998 44 H 6.467617 4.458131 4.880600 7.254556 7.021236 45 H 6.338672 6.919294 8.607023 6.861738 4.846110 46 H 4.581852 5.060372 6.146635 4.726532 3.725677 47 H 8.289194 8.740424 10.415002 8.629789 6.866143 48 H 7.053633 7.377307 8.512012 7.063660 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796359 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135192 2.424581 0.000000 21 C 3.510830 4.147675 6.837612 4.230616 4.780770 22 C 6.655096 7.280239 1.367515 8.010436 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899972 7.769320 1.475714 9.253531 9.142174 25 C 4.683047 4.173647 7.310921 5.294676 4.836395 26 C 9.123621 9.133872 2.510061 10.488924 10.501126 27 C 8.072773 7.528453 2.483908 9.379326 8.906636 28 C 10.312723 10.122479 3.780504 11.670742 11.502622 29 C 9.391447 8.693901 3.763537 10.679794 10.060451 30 C 10.434100 9.927460 4.269713 11.758901 11.304755 31 C 11.781775 11.146804 5.704915 13.091569 12.513647 32 H 2.751929 3.850037 4.310123 3.981662 4.820206 33 H 4.138132 4.472480 3.618165 5.461287 5.724493 34 H 2.923808 4.160706 4.696610 4.203030 5.158413 35 H 4.565810 3.833897 4.109526 5.587759 4.990382 36 H 3.377851 3.005261 5.356391 4.164653 3.854493 37 H 4.558887 4.630795 4.321858 5.527157 5.584715 38 H 3.997521 2.873332 4.912442 5.045681 4.187601 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411926 4.634020 7.088795 4.058833 5.147566 43 H 7.572315 8.317320 2.212292 8.917379 9.574535 44 H 5.567535 4.712719 8.037159 6.062608 5.266662 45 H 9.261736 9.535068 2.740361 10.627617 10.875140 46 H 7.295583 6.557483 2.672964 8.559993 7.927329 47 H 11.252222 11.157566 4.654903 12.617888 12.535422 48 H 9.716662 8.764538 4.630725 10.951178 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793627 8.843796 0.000000 24 C 7.841114 2.537992 9.783001 0.000000 25 C 2.091132 7.715568 5.337639 8.014514 0.000000 26 C 8.966723 3.031834 11.090277 1.400496 9.217632 27 C 7.909622 3.763453 9.720916 1.400251 7.721164 28 C 9.996830 4.411925 12.188687 2.421671 10.036220 29 C 9.057099 4.946483 10.951189 2.421943 8.676011 30 C 10.038517 5.208141 12.127063 2.794186 9.791598 31 C 11.270331 6.619392 13.398728 4.229411 10.871929 32 H 4.832640 4.221260 4.845957 5.693921 5.970427 33 H 3.239206 3.840998 6.110762 4.615199 3.884415 34 H 2.644659 4.517350 5.147153 5.954842 4.136157 35 H 6.343092 4.880188 5.736302 4.917815 6.513316 36 H 6.020114 5.791846 4.338280 6.412949 6.495575 37 H 6.910565 4.657281 5.956008 5.393521 7.551898 38 H 3.705135 5.655959 5.087987 5.587573 3.185212 39 H 4.597549 7.261059 3.369265 7.389156 4.185261 40 H 4.720489 8.515656 2.161347 9.973186 6.024614 41 H 5.585751 9.420158 2.144185 9.811630 5.311002 42 H 1.080328 6.933974 4.875626 8.211481 3.150494 43 H 7.625572 1.079879 9.813994 2.942750 8.520087 44 H 3.135364 8.552937 5.900879 8.604911 1.080400 45 H 9.182687 2.744869 11.344053 2.162148 9.658370 46 H 7.219862 4.025233 8.806456 2.146489 6.912319 47 H 10.897043 5.075220 13.184311 3.404368 10.998793 48 H 9.324377 5.884769 11.092365 3.404938 8.705277 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804005 6.148839 8.073793 7.527303 8.390853 33 H 5.755568 4.825345 6.829805 6.063738 6.962650 34 H 7.021082 6.359764 8.228119 7.669708 8.514561 35 H 6.211714 4.761097 7.162914 5.941626 7.047795 36 H 7.669626 6.422079 8.738474 7.660671 8.735792 37 H 6.492789 5.654271 7.607123 6.900908 7.786349 38 H 6.947046 5.176101 7.788350 6.252166 7.487608 39 H 8.782184 6.970317 9.663050 8.043112 9.335721 40 H 11.150579 10.206537 12.381124 11.534254 12.557963 41 H 11.193364 9.448711 12.122125 10.523925 11.818893 42 H 9.268766 8.446064 10.381111 9.651202 10.555541 43 H 2.929756 4.299344 4.258231 5.300097 5.283162 44 H 9.811745 8.161045 10.523035 8.996751 10.151543 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276922 3.312133 0.000000 34 H 9.878799 2.593866 1.778320 0.000000 35 H 8.297146 3.058463 4.282392 4.730455 0.000000 36 H 10.023444 2.492839 4.743552 4.531050 1.775913 37 H 9.105266 2.474571 4.897819 4.856648 1.774434 38 H 8.654474 4.034883 2.571812 3.478963 3.480639 39 H 10.486110 4.305559 4.508529 4.617700 3.518811 40 H 13.917336 4.512079 6.141394 4.678336 6.463634 41 H 12.964243 5.796003 6.571737 6.158341 5.545985 42 H 11.835623 4.756175 3.632455 2.540781 6.741900 43 H 6.623130 5.156666 4.671499 5.291635 5.938288 44 H 11.136664 6.907496 4.774630 5.187816 7.120303 45 H 4.583694 6.828590 6.010778 7.074261 6.644146 46 H 4.597578 5.588912 4.280114 5.824712 3.959188 47 H 2.675652 8.947837 7.744603 9.086289 8.163099 48 H 2.675797 8.059331 6.514320 8.172745 6.186829 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815209 0.000000 39 H 3.149868 4.689408 2.394782 0.000000 40 H 4.973087 6.181359 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734764 2.494156 4.297952 42 H 6.246252 7.042847 4.522382 5.255255 4.317019 43 H 6.830493 5.623951 6.644444 8.318933 9.355291 44 H 7.183230 8.308084 3.709123 4.560074 6.823422 45 H 7.949797 6.655618 7.499292 9.293993 11.201521 46 H 5.630152 5.099368 4.217378 5.943338 9.439497 47 H 9.706580 8.493255 8.834700 10.723942 13.291026 48 H 7.930852 7.348456 6.307357 8.008322 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043212 0.000000 43 H 10.463366 7.604941 0.000000 44 H 5.541758 4.166382 9.360438 0.000000 45 H 11.636934 9.362797 2.295612 10.334192 0.000000 46 H 8.425472 7.825547 4.765763 7.322179 4.294797 47 H 13.175198 11.234732 4.715173 11.495830 2.455001 48 H 10.459460 10.012092 6.316026 8.902790 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0273392656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852191867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2699 1514. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000437 -0.000003145 -0.000002219 2 9 0.000000386 -0.000002233 -0.000000326 3 9 -0.000000364 0.000001928 0.000000393 4 8 -0.000000164 0.000001700 0.000000635 5 7 0.000000340 -0.000000758 0.000003279 6 7 -0.000000099 -0.000000306 -0.000001491 7 7 -0.000000257 0.000000501 0.000003964 8 7 0.000000069 -0.000001074 0.000005275 9 7 -0.000000384 0.000001836 -0.000000488 10 6 -0.000000164 0.000000134 0.000000181 11 6 0.000000025 -0.000000294 -0.000001778 12 6 0.000000333 -0.000001390 0.000001490 13 6 -0.000000081 0.000000625 0.000000229 14 6 -0.000000268 0.000001132 -0.000002961 15 6 0.000000340 -0.000001457 -0.000001866 16 6 0.000000125 -0.000000518 -0.000000145 17 6 -0.000000369 0.000002328 0.000000551 18 6 0.000000314 -0.000001438 -0.000001694 19 6 -0.000000062 -0.000000201 -0.000000072 20 6 -0.000000523 0.000002781 0.000000639 21 6 0.000000329 -0.000001665 0.000004115 22 6 0.000000478 -0.000003275 -0.000002126 23 6 -0.000000155 0.000001532 0.000000422 24 6 0.000000088 -0.000000748 -0.000001485 25 6 0.000000370 0.000000888 0.000005463 26 6 0.000000249 -0.000001644 -0.000001991 27 6 -0.000000141 0.000000855 -0.000000783 28 6 0.000000081 -0.000000931 -0.000001826 29 6 -0.000000179 0.000001465 -0.000000466 30 6 -0.000000099 0.000000588 -0.000000957 31 6 -0.000000249 0.000001340 -0.000000688 32 1 0.000000176 -0.000001322 -0.000002070 33 1 0.000000292 -0.000001453 0.000001533 34 1 0.000000439 -0.000002490 0.000001059 35 1 -0.000000421 0.000002106 -0.000002639 36 1 -0.000000366 0.000001678 -0.000002992 37 1 -0.000000190 0.000000673 -0.000004333 38 1 -0.000000261 0.000001741 0.000001855 39 1 -0.000000557 0.000003303 0.000000757 40 1 0.000000217 -0.000001150 -0.000000200 41 1 -0.000000667 0.000004106 0.000000895 42 1 0.000000521 -0.000002791 0.000003633 43 1 0.000000689 -0.000004223 -0.000002230 44 1 -0.000000192 0.000001604 0.000006369 45 1 0.000000453 -0.000002960 -0.000002447 46 1 -0.000000299 0.000001570 -0.000000463 47 1 0.000000249 -0.000001744 -0.000002015 48 1 -0.000000487 0.000002795 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000088 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= 3.27D-11 DEPred=-1.11D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 3.53D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00190 0.00302 0.00334 0.00509 0.00643 Eigenvalues --- 0.00813 0.00926 0.01237 0.01394 0.01489 Eigenvalues --- 0.01631 0.01820 0.01911 0.02080 0.02101 Eigenvalues --- 0.02152 0.02159 0.02164 0.02194 0.02200 Eigenvalues --- 0.02207 0.02215 0.02217 0.02224 0.02250 Eigenvalues --- 0.02255 0.02277 0.02287 0.02307 0.02454 Eigenvalues --- 0.02468 0.02509 0.02734 0.03225 0.03877 Eigenvalues --- 0.04915 0.05130 0.05303 0.05557 0.05613 Eigenvalues --- 0.05692 0.05930 0.06485 0.06522 0.06966 Eigenvalues --- 0.07621 0.08338 0.08404 0.09305 0.12675 Eigenvalues --- 0.14680 0.15216 0.15584 0.15921 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16020 Eigenvalues --- 0.16033 0.16082 0.16192 0.16336 0.17219 Eigenvalues --- 0.17479 0.19204 0.19659 0.21942 0.22201 Eigenvalues --- 0.22714 0.22924 0.23273 0.23809 0.24033 Eigenvalues --- 0.24138 0.24698 0.24752 0.25003 0.25087 Eigenvalues --- 0.25181 0.25387 0.25849 0.26589 0.27382 Eigenvalues --- 0.27919 0.28900 0.29366 0.30526 0.31709 Eigenvalues --- 0.32359 0.32803 0.33741 0.34513 0.34528 Eigenvalues --- 0.34574 0.34632 0.34708 0.34874 0.35059 Eigenvalues --- 0.35456 0.35491 0.35505 0.35590 0.35653 Eigenvalues --- 0.35707 0.35752 0.36015 0.36093 0.36249 Eigenvalues --- 0.36431 0.40410 0.41474 0.41983 0.42700 Eigenvalues --- 0.43046 0.43464 0.44358 0.45587 0.46448 Eigenvalues --- 0.46532 0.46803 0.47517 0.47668 0.47831 Eigenvalues --- 0.47934 0.48867 0.49655 0.49841 0.51944 Eigenvalues --- 0.52848 0.53620 0.54680 0.56354 0.61383 Eigenvalues --- 0.64991 0.65338 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.31691509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32265 0.67735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.039790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702628 2.596031 2 9 0 -3.549741 -0.996919 1.767332 3 9 0 -6.992069 -0.956245 -1.398027 4 8 0 -0.814857 0.235591 -1.266429 5 7 0 -2.117990 2.018922 0.700403 6 7 0 1.555444 -1.053179 0.250010 7 7 0 -1.848159 2.725555 -0.421939 8 7 0 -3.657547 3.572045 0.623970 9 7 0 8.632058 0.992273 -1.669889 10 6 0 -1.513918 -0.222740 -0.135139 11 6 0 -0.878890 -1.581462 0.288217 12 6 0 -1.366035 0.817229 1.003264 13 6 0 -2.998720 -0.432976 -0.467661 14 6 0 -0.818772 -2.562060 -0.887478 15 6 0 0.489167 -1.409254 0.897568 16 6 0 -3.943089 -0.804520 0.487835 17 6 0 -3.470892 -0.248773 -1.767166 18 6 0 2.658561 -0.984794 1.075107 19 6 0 -5.286274 -0.986585 0.208985 20 6 0 -4.810131 -0.420916 -2.100106 21 6 0 -3.202407 2.529638 1.300650 22 6 0 2.416982 -1.301273 2.383379 23 6 0 -5.695604 -0.786909 -1.100029 24 6 0 3.953516 -0.574079 0.498796 25 6 0 -2.798449 3.644448 -0.421804 26 6 0 5.151764 -0.726357 1.207600 27 6 0 3.989658 -0.016969 -0.785348 28 6 0 6.357026 -0.323145 0.655837 29 6 0 5.189561 0.387743 -1.348609 30 6 0 6.378879 0.237074 -0.626869 31 6 0 7.624961 0.654461 -1.203879 32 1 0 -1.530684 -1.998295 1.060831 33 1 0 -0.311717 1.081037 1.105863 34 1 0 -1.733450 0.429170 1.952130 35 1 0 -0.159700 -2.178725 -1.667179 36 1 0 -1.814756 -2.714489 -1.309952 37 1 0 -0.436477 -3.527468 -0.547848 38 1 0 -1.011849 1.182589 -1.366731 39 1 0 -2.757871 0.030826 -2.532850 40 1 0 -5.983276 -1.271812 0.986483 41 1 0 -5.164110 -0.275494 -3.113359 42 1 0 -3.611541 2.120420 2.212932 43 1 0 3.101844 -1.308142 3.218278 44 1 0 -2.866343 4.390510 -1.200295 45 1 0 5.152434 -1.174220 2.195059 46 1 0 3.063233 0.096758 -1.335541 47 1 0 7.280171 -0.445818 1.210582 48 1 0 5.209105 0.820771 -2.342242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754644 4.676620 0.000000 4 O 4.600383 4.266424 6.292515 0.000000 5 N 5.073548 3.504789 6.083722 2.957509 0.000000 6 N 2.560131 5.326193 8.705481 3.094971 4.809863 7 N 5.960938 4.641669 6.400641 2.825030 1.353436 8 N 7.158806 4.711085 5.976029 4.773513 2.188211 9 N 9.348242 12.812790 15.747507 9.485754 11.056031 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662988 2.939983 6.368961 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920977 4.117751 6.399132 2.823202 5.019435 15 C 1.745161 4.152022 7.838614 3.014777 4.311443 16 C 5.233945 1.352351 3.588283 3.734315 3.368679 17 C 6.250861 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246786 9.962523 4.363114 5.654923 19 C 6.542098 2.333259 2.343746 4.864580 4.394609 20 C 7.399413 4.108216 2.353794 4.133792 4.587296 21 C 5.942307 3.574218 5.813413 4.189624 1.340555 22 C 1.715644 6.006157 10.146346 5.111540 5.867034 23 C 7.497148 3.587561 1.341007 4.989478 4.890150 24 C 3.981740 7.621473 11.115297 5.148686 6.605111 25 C 7.097839 5.186429 6.301257 4.033403 2.089189 26 C 4.705954 8.723685 12.422352 6.530446 7.787370 27 C 4.968840 8.019913 11.038838 4.835141 6.607244 28 C 6.079921 9.991668 13.521003 7.446019 8.792791 29 C 6.287147 9.380926 12.255646 6.006907 7.762699 30 C 6.759632 10.287489 13.446225 7.222110 8.782564 31 C 8.190714 11.680287 14.706789 8.450437 10.020636 32 H 2.775465 2.361882 6.079357 3.304361 4.075890 33 H 3.335185 3.903874 7.419372 2.568209 2.075247 34 H 3.345028 2.316634 6.387175 3.352672 2.059613 35 H 4.387731 4.968391 6.946090 2.533526 5.201979 36 H 4.787807 3.928090 5.468432 3.115231 5.151568 37 H 3.827753 4.632078 7.092939 3.849694 5.928580 38 H 5.213106 4.584048 6.351270 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328315 3.849142 40 H 6.948560 2.570483 2.608283 5.836132 5.084409 41 H 8.352198 5.191126 2.597541 4.752722 5.393327 42 H 5.821957 3.149632 5.825192 4.845615 2.128084 43 H 2.452567 6.815107 11.105008 6.151118 6.682494 44 H 8.044087 6.188556 6.756367 4.634255 3.130034 45 H 4.439711 8.714484 12.666758 7.041167 8.080175 46 H 4.897772 7.386161 10.110481 3.881190 5.889386 47 H 6.780734 10.858207 14.517652 8.492901 9.729371 48 H 7.108157 9.844286 12.366001 6.147188 8.023689 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695634 12.765242 0.000000 10 C 3.202960 2.981009 4.424001 10.333080 0.000000 11 C 2.491290 4.471487 5.864495 10.045717 1.558402 12 C 3.549768 2.430094 3.603318 10.350761 1.548989 13 C 4.651893 3.361874 4.203083 11.779290 1.536036 14 C 3.034387 5.406961 6.926064 10.127371 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546890 16 C 5.509288 4.204503 4.387982 12.884819 2.574380 17 C 5.475411 3.645479 4.511210 12.166802 2.548321 18 C 1.379249 6.026472 7.801380 6.864871 4.410783 19 C 6.842165 5.098889 4.858607 14.183300 3.864265 20 C 6.814935 4.635708 4.969182 13.523114 3.842575 21 C 6.047939 2.199928 1.323503 12.298055 3.533846 22 C 2.314101 6.502045 7.984025 7.766370 4.791466 23 C 7.380461 5.253574 5.111392 14.448949 4.328487 24 C 2.458086 6.737564 8.668004 5.389378 5.515266 25 C 6.440142 1.321899 1.355336 11.800349 4.085015 26 C 3.735949 7.973081 9.819412 4.831777 6.818204 27 C 2.840968 6.460156 8.564283 4.832479 5.545671 28 C 4.873689 8.819368 10.745474 3.509287 7.911226 29 C 4.223582 7.473526 9.607402 3.509909 6.839725 30 C 5.069438 8.597598 10.649718 2.595193 7.921457 31 C 6.470616 9.728354 11.796115 1.159968 9.242878 32 H 3.327891 4.961266 5.978552 10.939911 2.140846 33 H 2.962035 2.720160 4.199038 9.365030 2.164534 34 H 3.988909 3.304957 3.917119 10.994537 2.197697 35 H 2.807879 5.334180 7.110250 9.346135 2.829652 36 H 4.068375 5.512146 6.830552 11.090787 2.771191 37 H 3.275123 6.411629 7.883624 10.194378 3.500347 38 H 3.768753 1.993186 4.083150 9.650547 1.934901 39 H 5.246338 3.541903 4.828577 11.462964 2.713067 40 H 7.577763 5.921299 5.385479 15.026323 4.725859 41 H 7.554433 5.219728 5.571438 13.929289 4.711314 42 H 6.373581 3.227731 2.152703 12.893980 3.924775 43 H 3.356631 7.350131 8.731324 7.731064 5.807647 44 H 7.161657 2.101098 2.150310 11.999240 4.923991 45 H 4.090991 8.430020 10.129715 5.633764 7.125686 46 H 2.471793 5.645088 7.815766 5.650269 4.742717 47 H 5.836445 9.800467 11.667091 3.491821 8.899255 48 H 4.855996 7.557827 9.746048 3.492575 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492046 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672706 4.410195 5.889776 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831682 20 C 4.744007 4.798510 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456226 6.032827 5.413416 22 C 3.915481 4.550164 6.181602 4.770556 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529097 24 C 4.940781 5.521581 7.020509 5.352436 3.585841 25 C 5.612395 3.475025 4.082598 6.531211 6.171635 26 C 6.159973 6.701203 8.326041 6.588358 4.722529 27 C 5.225222 5.707755 7.007954 5.441408 4.126027 28 C 7.353706 7.814527 9.423603 7.673764 5.972423 29 C 6.586583 6.977937 8.276327 6.709251 5.510736 30 C 7.537883 7.935843 9.402855 7.727177 6.302619 31 C 8.918587 9.259373 10.704538 9.041170 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110314 33 H 2.842381 1.091653 3.462397 4.183619 2.624186 34 H 2.746183 1.089004 2.863494 4.224627 3.071145 35 H 2.167379 4.190734 3.542106 1.090530 2.755184 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224362 2.424008 2.714044 3.780126 3.754697 39 H 3.753460 3.880688 2.130287 3.631860 4.938102 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624890 5.706663 3.422490 5.391187 7.023710 42 H 4.987569 2.864245 3.752461 6.271979 5.568177 43 H 4.950375 5.420833 7.181152 5.813844 3.495998 44 H 6.467619 4.458131 4.880604 7.254559 7.021235 45 H 6.338673 6.919298 8.607023 6.861738 4.846110 46 H 4.581851 5.060386 6.146634 4.726526 3.725677 47 H 8.289193 8.740432 10.415002 8.629787 6.866143 48 H 7.053632 7.377323 8.512011 7.063652 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796355 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510824 4.147667 6.837620 4.230609 4.780762 22 C 6.655100 7.280237 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769315 1.475714 9.253533 9.142169 25 C 4.683050 4.173649 7.310922 5.294680 4.836398 26 C 9.123625 9.133867 2.510061 10.488927 10.501122 27 C 8.072776 7.528447 2.483908 9.379326 8.906629 28 C 10.312726 10.122473 3.780504 11.670744 11.502616 29 C 9.391449 8.693894 3.763537 10.679794 10.060443 30 C 10.434103 9.927453 4.269713 11.758903 11.304748 31 C 11.781778 11.146797 5.704916 13.091570 12.513639 32 H 2.751931 3.850040 4.310123 3.981665 4.820210 33 H 4.138133 4.472480 3.618170 5.461287 5.724493 34 H 2.923809 4.160707 4.696618 4.203032 5.158414 35 H 4.565803 3.833890 4.109525 5.587750 4.990373 36 H 3.377842 3.005260 5.356390 4.164644 3.854489 37 H 4.558883 4.630794 4.321855 5.527152 5.584713 38 H 3.997522 2.873332 4.912436 5.045682 4.187602 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411914 4.634009 7.088807 4.058819 5.147553 43 H 7.572321 8.317318 2.212292 8.917386 9.574535 44 H 5.567539 4.712724 8.037158 6.062613 5.266668 45 H 9.261741 9.535064 2.740361 10.627621 10.875137 46 H 7.295585 6.557476 2.672964 8.559992 7.927320 47 H 11.252226 11.157561 4.654903 12.617890 12.535416 48 H 9.716664 8.764530 4.630725 10.951177 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793618 8.843798 0.000000 24 C 7.841127 2.537992 9.782999 0.000000 25 C 2.091132 7.715565 5.337643 8.014519 0.000000 26 C 8.966735 3.031834 11.090276 1.400496 9.217635 27 C 7.909639 3.763453 9.720912 1.400251 7.721175 28 C 9.996846 4.411925 12.188685 2.421671 10.036227 29 C 9.057120 4.946484 10.951184 2.421943 8.676025 30 C 10.038537 5.208141 12.127060 2.794186 9.791609 31 C 11.270353 6.619393 13.398723 4.229411 10.871943 32 H 4.832634 4.221261 4.845961 5.693921 5.970427 33 H 3.239209 3.840996 6.110763 4.615209 3.884415 34 H 2.644660 4.517355 5.147154 5.954853 4.136158 35 H 6.343087 4.880188 5.736292 4.917813 6.513317 36 H 6.020106 5.791846 4.338273 6.412947 6.495578 37 H 6.910560 4.657281 5.956004 5.393516 7.551899 38 H 3.705133 5.655951 5.087988 5.587569 3.185213 39 H 4.597542 7.261054 3.369265 7.389148 4.185263 40 H 4.720482 8.515664 2.161347 9.973190 6.024617 41 H 5.585743 9.420155 2.144185 9.811622 5.311004 42 H 1.080328 6.933984 4.875612 8.211497 3.150495 43 H 7.625578 1.079879 9.813998 2.942751 8.520083 44 H 3.135364 8.552932 5.900885 8.604913 1.080400 45 H 9.182696 2.744869 11.344054 2.162148 9.658369 46 H 7.219880 4.025233 8.806451 2.146489 6.912333 47 H 10.897059 5.075220 13.184309 3.404368 10.998798 48 H 9.324400 5.884770 11.092358 3.404938 8.705295 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148838 8.073792 7.527302 8.390852 33 H 5.755576 4.825362 6.829817 6.063757 6.962666 34 H 7.021092 6.359779 8.228132 7.669724 8.514577 35 H 6.211713 4.761091 7.162912 5.941619 7.047790 36 H 7.669624 6.422075 8.738471 7.660665 8.735788 37 H 6.492785 5.654262 7.607117 6.900898 7.786341 38 H 6.947041 5.176100 7.788346 6.252167 7.487607 39 H 8.782176 6.970308 9.663041 8.043102 9.335711 40 H 11.150585 10.206539 12.381129 11.534256 12.557967 41 H 11.193357 9.448701 12.122116 10.523913 11.818882 42 H 9.268784 8.446085 10.381132 9.651225 10.555565 43 H 2.929757 4.299345 4.258231 5.300098 5.283163 44 H 9.811745 8.161054 10.523038 8.996763 10.151551 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276940 3.312128 0.000000 34 H 9.878816 2.593862 1.778320 0.000000 35 H 8.297140 3.058463 4.282396 4.730455 0.000000 36 H 10.023439 2.492838 4.743553 4.531047 1.775913 37 H 9.105256 2.474572 4.897820 4.856647 1.774434 38 H 8.654474 4.034882 2.571812 3.478963 3.480640 39 H 10.486099 4.305562 4.508529 4.617701 3.518806 40 H 13.917339 4.512082 6.141395 4.678337 6.463626 41 H 12.964230 5.796007 6.571737 6.158341 5.545976 42 H 11.835650 4.756167 3.632459 2.540782 6.741893 43 H 6.623132 5.156666 4.671496 5.291640 5.938289 44 H 11.136675 6.907497 4.774630 5.187817 7.120305 45 H 4.583694 6.828590 6.010781 7.074269 6.644147 46 H 4.597578 5.588911 4.280134 5.824727 3.959180 47 H 2.675652 8.947836 7.744612 9.086301 8.163097 48 H 2.675797 8.059330 6.514341 8.172763 6.186820 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149873 4.689409 2.394782 0.000000 40 H 4.973076 6.181354 6.023022 4.948314 0.000000 41 H 4.518755 6.285515 4.734764 2.494156 4.297952 42 H 6.246238 7.042839 4.522379 5.255245 4.317006 43 H 6.830493 5.623952 6.644435 8.318928 9.355300 44 H 7.183235 8.308087 3.709125 4.560078 6.823427 45 H 7.949797 6.655617 7.499286 9.293987 11.201528 46 H 5.630146 5.099357 4.217380 5.943328 9.439498 47 H 9.706578 8.493250 8.834695 10.723933 13.291031 48 H 7.930845 7.348443 6.307361 8.008311 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043199 0.000000 43 H 10.463365 7.604952 0.000000 44 H 5.541763 4.166383 9.360432 0.000000 45 H 11.636929 9.362812 2.295612 10.334188 0.000000 46 H 8.425461 7.825566 4.765764 7.322191 4.294797 47 H 13.175189 11.234753 4.715174 11.495832 2.455001 48 H 10.459446 10.012118 6.316027 8.902806 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0273564676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852363729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1857. 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 3.77D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1994 882. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003654 -0.000002349 2 9 0.000000399 -0.000002204 -0.000000356 3 9 -0.000000362 0.000001961 0.000000415 4 8 -0.000000243 0.000001792 0.000000602 5 7 -0.000000007 -0.000000743 0.000002902 6 7 -0.000000034 -0.000000572 -0.000001515 7 7 0.000000289 0.000000646 0.000003917 8 7 0.000000440 -0.000000656 0.000005800 9 7 -0.000000421 0.000001898 -0.000000437 10 6 -0.000000110 0.000000085 0.000000219 11 6 0.000000005 -0.000000296 -0.000001739 12 6 0.000000254 -0.000001378 0.000001395 13 6 -0.000000098 0.000000672 0.000000232 14 6 -0.000000254 0.000001100 -0.000002982 15 6 0.000000198 -0.000000974 -0.000001758 16 6 0.000000138 -0.000000529 -0.000000068 17 6 -0.000000383 0.000002344 0.000000545 18 6 0.000000272 -0.000001468 -0.000001700 19 6 -0.000000079 -0.000000145 -0.000000079 20 6 -0.000000499 0.000002763 0.000000634 21 6 0.000000276 -0.000001530 0.000004202 22 6 0.000000499 -0.000003033 -0.000002053 23 6 -0.000000159 0.000001500 0.000000399 24 6 0.000000139 -0.000000844 -0.000001492 25 6 -0.000000129 0.000000074 0.000005286 26 6 0.000000220 -0.000001708 -0.000002001 27 6 -0.000000174 0.000000879 -0.000000773 28 6 0.000000094 -0.000001035 -0.000001693 29 6 -0.000000285 0.000001565 -0.000000488 30 6 -0.000000165 0.000000604 -0.000000947 31 6 -0.000000069 0.000001347 -0.000000796 32 1 0.000000188 -0.000001381 -0.000002094 33 1 0.000000258 -0.000001414 0.000001535 34 1 0.000000423 -0.000002460 0.000001048 35 1 -0.000000421 0.000002109 -0.000002625 36 1 -0.000000348 0.000001680 -0.000002970 37 1 -0.000000191 0.000000677 -0.000004333 38 1 -0.000000235 0.000001771 0.000001817 39 1 -0.000000572 0.000003260 0.000000744 40 1 0.000000210 -0.000001130 -0.000000198 41 1 -0.000000672 0.000004093 0.000000891 42 1 0.000000535 -0.000002723 0.000003671 43 1 0.000000691 -0.000004215 -0.000002234 44 1 -0.000000159 0.000001560 0.000006371 45 1 0.000000460 -0.000002992 -0.000002495 46 1 -0.000000281 0.000001604 -0.000000438 47 1 0.000000276 -0.000001768 -0.000002037 48 1 -0.000000482 0.000002870 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001757 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 0.000000090 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= 1.05D-11 DEPred=-2.04D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 3.21D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00145 0.00297 0.00393 0.00481 0.00669 Eigenvalues --- 0.00780 0.00938 0.01160 0.01372 0.01495 Eigenvalues --- 0.01731 0.01860 0.01906 0.02090 0.02101 Eigenvalues --- 0.02150 0.02159 0.02169 0.02191 0.02203 Eigenvalues --- 0.02207 0.02215 0.02216 0.02229 0.02247 Eigenvalues --- 0.02256 0.02276 0.02287 0.02311 0.02461 Eigenvalues --- 0.02494 0.02513 0.02727 0.03202 0.03885 Eigenvalues --- 0.04928 0.05034 0.05329 0.05537 0.05613 Eigenvalues --- 0.05692 0.06005 0.06484 0.06566 0.06887 Eigenvalues --- 0.07634 0.08354 0.08441 0.09312 0.12544 Eigenvalues --- 0.14789 0.15129 0.15639 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16019 Eigenvalues --- 0.16033 0.16083 0.16183 0.16316 0.17240 Eigenvalues --- 0.17473 0.19271 0.19839 0.21946 0.22285 Eigenvalues --- 0.22743 0.23042 0.23400 0.23898 0.24053 Eigenvalues --- 0.24147 0.24723 0.24835 0.24898 0.25051 Eigenvalues --- 0.25196 0.25448 0.25876 0.26573 0.27329 Eigenvalues --- 0.27950 0.28838 0.29401 0.30755 0.31729 Eigenvalues --- 0.32426 0.32778 0.33178 0.34513 0.34535 Eigenvalues --- 0.34587 0.34641 0.34690 0.34884 0.35077 Eigenvalues --- 0.35437 0.35489 0.35509 0.35572 0.35648 Eigenvalues --- 0.35728 0.35744 0.36015 0.36106 0.36256 Eigenvalues --- 0.36298 0.40453 0.41613 0.41976 0.42729 Eigenvalues --- 0.43104 0.43457 0.44567 0.45649 0.46329 Eigenvalues --- 0.46528 0.46820 0.47444 0.47673 0.47798 Eigenvalues --- 0.47919 0.48833 0.49705 0.49985 0.51886 Eigenvalues --- 0.52809 0.53646 0.54685 0.56365 0.61070 Eigenvalues --- 0.64765 0.65181 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.70901685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71158 0.28842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 -0.00000 0.00000 -0.00000 2.64433 R50 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0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92648 -0.00000 0.00000 -0.00002 -0.00002 -2.92650 D90 0.21675 0.00000 0.00000 -0.00002 -0.00002 0.21673 D91 0.22984 0.00000 0.00000 -0.00002 -0.00002 0.22982 D92 -2.91011 0.00000 0.00000 -0.00002 -0.00001 -2.91013 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.923373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702659 2.596016 2 9 0 -3.549728 -0.996897 1.767338 3 9 0 -6.992081 -0.956220 -1.397994 4 8 0 -0.814859 0.235579 -1.266449 5 7 0 -2.117972 2.018918 0.700393 6 7 0 1.555442 -1.053192 0.250002 7 7 0 -1.848166 2.725538 -0.421963 8 7 0 -3.657524 3.572047 0.623985 9 7 0 8.632053 0.992314 -1.669855 10 6 0 -1.513916 -0.222747 -0.135153 11 6 0 -0.878893 -1.581473 0.288201 12 6 0 -1.366016 0.817223 1.003247 13 6 0 -2.998721 -0.432975 -0.467663 14 6 0 -0.818777 -2.562068 -0.887497 15 6 0 0.489164 -1.409271 0.897555 16 6 0 -3.943086 -0.804504 0.487843 17 6 0 -3.470902 -0.248779 -1.767166 18 6 0 2.658557 -0.984808 1.075102 19 6 0 -5.286274 -0.986561 0.209005 20 6 0 -4.810144 -0.420915 -2.100094 21 6 0 -3.202371 2.529645 1.300664 22 6 0 2.416975 -1.301295 2.383372 23 6 0 -5.695613 -0.786893 -1.100008 24 6 0 3.953513 -0.574083 0.498797 25 6 0 -2.798453 3.644434 -0.421814 26 6 0 5.151756 -0.726341 1.207614 27 6 0 3.989659 -0.016983 -0.785351 28 6 0 6.357018 -0.323118 0.655859 29 6 0 5.189562 0.387738 -1.348604 30 6 0 6.378875 0.237092 -0.626852 31 6 0 7.624956 0.654491 -1.203853 32 1 0 -1.530689 -1.998305 1.060813 33 1 0 -0.311696 1.081029 1.105831 34 1 0 -1.733419 0.429169 1.952119 35 1 0 -0.159699 -2.178735 -1.667194 36 1 0 -1.814760 -2.714489 -1.309974 37 1 0 -0.436490 -3.527479 -0.547867 38 1 0 -1.011856 1.182576 -1.366755 39 1 0 -2.757884 0.030808 -2.532857 40 1 0 -5.983273 -1.271777 0.986510 41 1 0 -5.164130 -0.275498 -3.113347 42 1 0 -3.611483 2.120439 2.212960 43 1 0 3.101834 -1.308166 3.218273 44 1 0 -2.866365 4.390487 -1.200311 45 1 0 5.152423 -1.174195 2.195077 46 1 0 3.063238 0.096727 -1.335553 47 1 0 7.280159 -0.445774 1.210613 48 1 0 5.209109 0.820759 -2.342240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447533 0.000000 3 F 8.754632 4.676620 0.000000 4 O 4.600394 4.266423 6.292516 0.000000 5 N 5.073552 3.504773 6.083717 2.957510 0.000000 6 N 2.560131 5.326185 8.705484 3.094977 4.809853 7 N 5.960953 4.641645 6.400613 2.825026 1.353436 8 N 7.158804 4.711064 5.976026 4.773520 2.188211 9 N 9.348242 12.812769 15.747516 9.485755 11.055996 10 C 3.851196 2.891939 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372226 2.392219 3.829887 12 C 3.662992 2.939977 6.368962 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855144 14 C 3.920974 4.117767 6.399144 2.823199 5.019435 15 C 1.745161 4.152015 7.838612 3.014784 4.311440 16 C 5.233935 1.352351 3.588283 3.734316 3.368668 17 C 6.250858 3.613670 3.610466 2.745884 3.614099 18 C 2.534430 6.246771 9.962522 4.363121 5.654910 19 C 6.542085 2.333259 2.343746 4.864580 4.394599 20 C 7.399408 4.108216 2.353794 4.133793 4.587297 21 C 5.942300 3.574205 5.813426 4.189632 1.340555 22 C 1.715644 6.006139 10.146337 5.111549 5.867025 23 C 7.497138 3.587561 1.341006 4.989480 4.890146 24 C 3.981740 7.621456 11.115299 5.148691 6.605091 25 C 7.097848 5.186401 6.301227 4.033403 2.089188 26 C 4.705953 8.723665 12.422352 6.530450 7.787340 27 C 4.968840 8.019901 11.038846 4.835146 6.607230 28 C 6.079920 9.991646 13.521005 7.446021 8.792757 29 C 6.287148 9.380911 12.255655 6.006911 7.762679 30 C 6.759632 10.287470 13.446231 7.222112 8.782534 31 C 8.190714 11.680267 14.706797 8.450438 10.020602 32 H 2.775464 2.361888 6.079348 3.304361 4.075890 33 H 3.335202 3.903872 7.419371 2.568203 2.075247 34 H 3.345019 2.316632 6.387182 3.352672 2.059612 35 H 4.387728 4.968406 6.946111 2.533525 5.201980 36 H 4.787806 3.928115 5.468446 3.115220 5.151568 37 H 3.827749 4.632092 7.092945 3.849692 5.928579 38 H 5.213123 4.584041 6.351261 0.972456 2.489189 39 H 6.457840 4.491645 4.493391 2.328318 3.849152 40 H 6.948546 2.570484 2.608282 5.836133 5.084396 41 H 8.352193 5.191126 2.597542 4.752724 5.393332 42 H 5.821938 3.149631 5.825227 4.845625 2.128084 43 H 2.452566 6.815085 11.104995 6.151127 6.682484 44 H 8.044100 6.188524 6.756323 4.634254 3.130033 45 H 4.439709 8.714461 12.666754 7.041171 8.080142 46 H 4.897774 7.386154 10.110491 3.881197 5.889383 47 H 6.780733 10.858183 14.517652 8.492903 9.729332 48 H 7.108158 9.844274 12.366014 6.147191 8.023673 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979091 2.254853 0.000000 9 N 7.612383 10.695620 12.765204 0.000000 10 C 3.202958 2.981001 4.424003 10.333071 0.000000 11 C 2.491290 4.471483 5.864495 10.045718 1.558402 12 C 3.549754 2.430094 3.603318 10.350726 1.548989 13 C 4.651894 3.361855 4.203084 11.779288 1.536036 14 C 3.034390 5.406953 6.926068 10.127384 2.553754 15 C 1.297330 4.929593 6.487172 8.869377 2.546891 16 C 5.509285 4.204478 4.387970 12.884810 2.574380 17 C 5.475416 3.645463 4.511224 12.166811 2.548321 18 C 1.379249 6.026476 7.801366 6.864871 4.410780 19 C 6.842163 5.098861 4.858595 14.183296 3.864265 20 C 6.814940 4.635688 4.969193 13.523128 3.842576 21 C 6.047925 2.199929 1.323503 12.298006 3.533852 22 C 2.314101 6.502054 7.984011 7.766369 4.791465 23 C 7.380463 5.253548 5.111391 14.448956 4.328487 24 C 2.458086 6.737564 8.667984 5.389378 5.515261 25 C 6.440142 1.321899 1.355336 11.800332 4.085009 26 C 3.735951 7.973073 9.819377 4.831777 6.818197 27 C 2.840967 6.460160 8.564273 4.832479 5.545667 28 C 4.873691 8.819356 10.745435 3.509286 7.911218 29 C 4.223582 7.473525 9.607385 3.509909 6.839719 30 C 5.069439 8.597590 10.649686 2.595193 7.921450 31 C 6.470617 9.728342 11.796079 1.159968 9.242870 32 H 3.327891 4.961260 5.978550 10.939912 2.140846 33 H 2.962018 2.720166 4.199037 9.364985 2.164533 34 H 3.988885 3.304958 3.917117 10.994491 2.197699 35 H 2.807881 5.334174 7.110259 9.346147 2.829655 36 H 4.068378 5.512129 6.830557 11.090799 2.771189 37 H 3.275131 6.411622 7.883626 10.194403 3.500347 38 H 3.768764 1.993183 4.083158 9.650547 1.934900 39 H 5.246346 3.541896 4.828600 11.462981 2.713067 40 H 7.577760 5.921269 5.385459 15.026315 4.725859 41 H 7.554440 5.219711 5.571455 13.929310 4.711315 42 H 6.373559 3.227732 2.152703 12.893917 3.924786 43 H 3.356631 7.350142 8.731307 7.731063 5.807645 44 H 7.161664 2.101097 2.150310 11.999236 4.923983 45 H 4.090994 8.430009 10.129674 5.633763 7.125678 46 H 2.471790 5.645102 7.815770 5.650269 4.742716 47 H 5.836447 9.800451 11.667044 3.491820 8.899246 48 H 4.855995 7.557829 9.746038 3.492575 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075947 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167462 3.088192 1.393862 3.839517 4.492043 17 C 3.566387 3.638969 1.394844 3.627518 4.912189 18 C 3.672707 4.410178 5.889774 4.293180 2.217647 19 C 4.448056 4.387810 2.448925 4.862413 5.831678 20 C 4.744005 4.798513 2.438489 4.688917 6.168097 21 C 4.829588 2.528447 3.456236 6.032836 5.413409 22 C 3.915481 4.550152 6.181597 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194221 6.529095 24 C 4.940782 5.521557 7.020506 5.352443 3.585841 25 C 5.612391 3.475025 4.082582 6.531205 6.171637 26 C 6.159975 6.701172 8.326037 6.588372 4.722530 27 C 5.225221 5.707735 7.007955 5.441410 4.126027 28 C 7.353709 7.814494 9.423599 7.673779 5.972424 29 C 6.586582 6.977912 8.276328 6.709256 5.510736 30 C 7.537884 7.935812 9.402853 7.727188 6.302620 31 C 8.918588 9.259339 10.704536 9.041182 7.719751 32 H 1.093397 2.820927 2.634694 2.149548 2.110313 33 H 2.842384 1.091653 3.462397 4.183615 2.624186 34 H 2.746182 1.089004 2.863499 4.224628 3.071131 35 H 2.167379 4.190731 3.542118 1.090530 2.755184 36 H 2.171114 4.245628 2.704913 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726331 38 H 3.224364 2.424010 2.714038 3.780122 3.754708 39 H 3.753455 3.880693 2.130287 3.631853 4.938105 40 H 5.161225 5.067866 3.424289 5.643471 6.474509 41 H 5.624887 5.706667 3.422490 5.391187 7.023710 42 H 4.987574 2.864244 3.752484 6.271994 5.568164 43 H 4.950374 5.420821 7.181146 5.813846 3.495998 44 H 6.467613 4.458131 4.880582 7.254549 7.021240 45 H 6.338677 6.919267 8.607017 6.861755 4.846113 46 H 4.581847 5.060374 6.146638 4.726519 3.725675 47 H 8.289197 8.740395 10.414996 8.629805 6.866145 48 H 7.053630 7.377301 8.512013 7.063654 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630164 6.796358 0.000000 19 C 1.383853 2.783011 7.991900 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510824 4.147689 6.837597 4.230612 4.780784 22 C 6.655089 7.280237 1.367515 8.010429 8.550309 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899967 7.769320 1.475714 9.253527 9.142176 25 C 4.683023 4.173639 7.310923 5.294648 4.836381 26 C 9.123614 9.133871 2.510061 10.488918 10.501127 27 C 8.072772 7.528456 2.483908 9.379325 8.906640 28 C 10.312716 10.122479 3.780504 11.670736 11.502624 29 C 9.391445 8.693905 3.763538 10.679793 10.060456 30 C 10.434095 9.927461 4.269713 11.758898 11.304759 31 C 11.781770 11.146806 5.704916 13.091565 12.513651 32 H 2.751929 3.850030 4.310124 3.981660 4.820199 33 H 4.138132 4.472480 3.618153 5.461286 5.724493 34 H 2.923813 4.160714 4.696588 4.203036 5.158421 35 H 4.565820 3.833900 4.109528 5.587770 4.990388 36 H 3.377863 3.005254 5.356393 4.164665 3.854490 37 H 4.558893 4.630790 4.321865 5.527163 5.584712 38 H 3.997515 2.873327 4.912448 5.045673 4.187596 39 H 3.350684 1.082981 6.586856 3.865954 2.145486 40 H 2.151599 3.865393 8.647047 1.082437 3.409886 41 H 3.839188 2.163316 8.901722 3.399787 1.083112 42 H 3.411932 4.634043 7.088771 4.058843 5.147592 43 H 7.572306 8.317317 2.212293 8.917369 9.574531 44 H 5.567506 4.712704 8.037167 6.062572 5.266638 45 H 9.261728 9.535066 2.740361 10.627609 10.875140 46 H 7.295585 6.557487 2.672965 8.559995 7.927333 47 H 11.252214 11.157566 4.654904 12.617880 12.535423 48 H 9.716662 8.764543 4.630725 10.951179 10.098803 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793631 8.843790 0.000000 24 C 7.841096 2.537992 9.783000 0.000000 25 C 2.091132 7.715568 5.337615 8.014515 0.000000 26 C 8.966691 3.031832 11.090275 1.400496 9.217621 27 C 7.909618 3.763455 9.720918 1.400251 7.721179 28 C 9.996797 4.411924 12.188686 2.421671 10.036210 29 C 9.057092 4.946485 10.951191 2.421943 8.676024 30 C 10.038496 5.208141 12.127064 2.794186 9.791597 31 C 11.270307 6.619392 13.398729 4.229411 10.871928 32 H 4.832637 4.221261 4.845952 5.693921 5.970419 33 H 3.239205 3.840993 6.110762 4.615181 3.884418 34 H 2.644658 4.517328 5.147161 5.954817 4.136156 35 H 6.343097 4.880188 5.736311 4.917818 6.513317 36 H 6.020119 5.791848 4.338286 6.412953 6.495566 37 H 6.910565 4.657286 5.956009 5.393530 7.551893 38 H 3.705142 5.655966 5.087979 5.587578 3.185214 39 H 4.597569 7.261059 3.369265 7.389159 4.185265 40 H 4.720479 8.515648 2.161347 9.973181 6.024581 41 H 5.585769 9.420155 2.144185 9.811633 5.310992 42 H 1.080328 6.933946 4.875647 8.211453 3.150494 43 H 7.625550 1.079879 9.813987 2.942751 8.520086 44 H 3.135364 8.552943 5.900845 8.604920 1.080400 45 H 9.182646 2.744865 11.344050 2.162148 9.658351 46 H 7.219874 4.025236 8.806459 2.146489 6.912348 47 H 10.897002 5.075218 13.184308 3.404368 10.998775 48 H 9.324379 5.884771 11.092369 3.404938 8.705299 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804008 6.148837 8.073795 7.527301 8.390853 33 H 5.755541 4.825334 6.829777 6.063723 6.962626 34 H 7.021049 6.359749 8.228086 7.669690 8.514535 35 H 6.211725 4.761091 7.162925 5.941623 7.047800 36 H 7.669637 6.422075 8.738485 7.660668 8.735797 37 H 6.492810 5.654270 7.607143 6.900910 7.786361 38 H 6.947046 5.176111 7.788350 6.252174 7.487610 39 H 8.782187 6.970322 9.663054 8.043118 9.335726 40 H 11.150572 10.206535 12.381117 11.534253 12.557959 41 H 11.193367 9.448716 12.122129 10.523931 11.818899 42 H 9.268723 8.446052 10.381067 9.651185 10.555509 43 H 2.929753 4.299347 4.258229 5.300100 5.283162 44 H 9.811742 8.161069 10.523033 8.996774 10.151552 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871819 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276897 3.312139 0.000000 34 H 9.878771 2.593868 1.778320 0.000000 35 H 8.297151 3.058463 4.282386 4.730453 0.000000 36 H 10.023449 2.492839 4.743550 4.531054 1.775913 37 H 9.105279 2.474570 4.897819 4.856646 1.774434 38 H 8.654475 4.034882 2.571812 3.478966 3.480639 39 H 10.486115 4.305551 4.508530 4.617709 3.518809 40 H 13.917331 4.512080 6.141394 4.678341 6.463647 41 H 12.964250 5.795995 6.571737 6.158350 5.545989 42 H 11.835590 4.756174 3.632451 2.540779 6.741907 43 H 6.623131 5.156665 4.671494 5.291611 5.938289 44 H 11.136673 6.907487 4.774634 5.187815 7.120302 45 H 4.583693 6.828595 6.010748 7.074222 6.644162 46 H 4.597578 5.588908 4.280115 5.824708 3.959171 47 H 2.675652 8.947840 7.744570 9.086250 8.163113 48 H 2.675797 8.059328 6.514309 8.172733 6.186821 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979320 4.815209 0.000000 39 H 3.149854 4.689399 2.394781 0.000000 40 H 4.973103 6.181368 6.023013 4.948314 0.000000 41 H 4.518750 6.285511 4.734758 2.494155 4.297952 42 H 6.246263 7.042849 4.522390 5.255280 4.317024 43 H 6.830495 5.623957 6.644451 8.318933 9.355280 44 H 7.183215 8.308078 3.709124 4.560071 6.823382 45 H 7.949813 6.655647 7.499290 9.293995 11.201512 46 H 5.630138 5.099354 4.217396 5.943344 9.439499 47 H 9.706595 8.493281 8.834697 10.723945 13.291017 48 H 7.930844 7.348451 6.307368 8.008329 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043242 0.000000 43 H 10.463363 7.604907 0.000000 44 H 5.541737 4.166382 9.360445 0.000000 45 H 11.636936 9.362744 2.295603 10.334181 0.000000 46 H 8.425478 7.825551 4.765768 7.322216 4.294797 47 H 13.175202 11.234679 4.715169 11.495821 2.455001 48 H 10.459468 10.012086 6.316030 8.902822 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627304 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 3103.0282364914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9861163824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003180 -0.000002243 2 9 0.000000332 -0.000002250 -0.000000259 3 9 -0.000000501 0.000001911 0.000000319 4 8 -0.000000349 0.000001524 0.000000504 5 7 0.000000014 -0.000000746 0.000003480 6 7 -0.000000248 -0.000000380 -0.000001420 7 7 -0.000000217 0.000000531 0.000004323 8 7 0.000000190 -0.000000875 0.000005222 9 7 -0.000000393 0.000001807 -0.000000528 10 6 -0.000000064 0.000000167 0.000000320 11 6 0.000000098 -0.000000405 -0.000001724 12 6 0.000000337 -0.000001248 0.000001335 13 6 -0.000000169 0.000000544 0.000000307 14 6 -0.000000287 0.000001147 -0.000002941 15 6 0.000000274 -0.000001202 -0.000001988 16 6 0.000000463 -0.000000409 -0.000000354 17 6 -0.000000416 0.000002407 0.000000554 18 6 0.000000422 -0.000001340 -0.000001563 19 6 -0.000000333 -0.000000225 -0.000000251 20 6 -0.000000366 0.000002790 0.000000568 21 6 0.000000593 -0.000002040 0.000003859 22 6 0.000000502 -0.000003316 -0.000002127 23 6 -0.000000001 0.000001452 0.000000754 24 6 0.000000075 -0.000000813 -0.000001528 25 6 0.000000212 0.000001019 0.000005324 26 6 0.000000277 -0.000001638 -0.000002029 27 6 -0.000000155 0.000000911 -0.000000740 28 6 0.000000070 -0.000000978 -0.000002053 29 6 -0.000000034 0.000001543 -0.000000316 30 6 -0.000000005 0.000000599 -0.000000983 31 6 -0.000000384 0.000001327 -0.000000598 32 1 0.000000210 -0.000001385 -0.000002057 33 1 0.000000308 -0.000001478 0.000001592 34 1 0.000000406 -0.000002461 0.000000987 35 1 -0.000000434 0.000002106 -0.000002640 36 1 -0.000000368 0.000001665 -0.000003002 37 1 -0.000000173 0.000000649 -0.000004356 38 1 -0.000000232 0.000001773 0.000001852 39 1 -0.000000495 0.000003354 0.000000795 40 1 0.000000263 -0.000001172 -0.000000177 41 1 -0.000000691 0.000004106 0.000000900 42 1 0.000000438 -0.000002802 0.000003603 43 1 0.000000714 -0.000004272 -0.000002259 44 1 -0.000000162 0.000001666 0.000006408 45 1 0.000000453 -0.000003058 -0.000002451 46 1 -0.000000334 0.000001653 -0.000000429 47 1 0.000000234 -0.000001832 -0.000002054 48 1 -0.000000506 0.000002857 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006408 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000148 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= -4.27D-11 DEPred=-2.92D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.29D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00146 0.00307 0.00344 0.00538 0.00632 Eigenvalues --- 0.00771 0.00951 0.01164 0.01405 0.01482 Eigenvalues --- 0.01700 0.01839 0.01953 0.02095 0.02103 Eigenvalues --- 0.02151 0.02159 0.02183 0.02192 0.02204 Eigenvalues --- 0.02209 0.02214 0.02216 0.02222 0.02250 Eigenvalues --- 0.02255 0.02276 0.02288 0.02307 0.02467 Eigenvalues --- 0.02509 0.02598 0.02733 0.03466 0.03874 Eigenvalues --- 0.04916 0.05093 0.05359 0.05577 0.05613 Eigenvalues --- 0.05694 0.05960 0.06517 0.06594 0.07070 Eigenvalues --- 0.07598 0.08318 0.08326 0.09308 0.12680 Eigenvalues --- 0.14571 0.15164 0.15459 0.15926 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16033 0.16064 0.16196 0.16295 0.17195 Eigenvalues --- 0.17437 0.19237 0.20137 0.21924 0.22196 Eigenvalues --- 0.22666 0.22918 0.23232 0.23798 0.23967 Eigenvalues --- 0.24144 0.24694 0.24744 0.24993 0.25184 Eigenvalues --- 0.25237 0.25408 0.25869 0.26581 0.27335 Eigenvalues --- 0.27962 0.28933 0.29408 0.30246 0.31802 Eigenvalues --- 0.32290 0.32791 0.33577 0.34504 0.34515 Eigenvalues --- 0.34553 0.34641 0.34737 0.34863 0.35047 Eigenvalues --- 0.35406 0.35488 0.35506 0.35568 0.35640 Eigenvalues --- 0.35709 0.35732 0.36001 0.36078 0.36234 Eigenvalues --- 0.36426 0.40207 0.41362 0.41994 0.42670 Eigenvalues --- 0.43070 0.43466 0.44167 0.45542 0.46310 Eigenvalues --- 0.46504 0.46806 0.47440 0.47663 0.47771 Eigenvalues --- 0.47911 0.48740 0.49527 0.49879 0.51826 Eigenvalues --- 0.52785 0.53626 0.54753 0.56336 0.61165 Eigenvalues --- 0.64932 0.65783 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.43853038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29738 0.70262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.727709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702664 2.596024 2 9 0 -3.549728 -0.996882 1.767347 3 9 0 -6.992083 -0.956239 -1.397983 4 8 0 -0.814861 0.235564 -1.266454 5 7 0 -2.117966 2.018926 0.700369 6 7 0 1.555438 -1.053186 0.250009 7 7 0 -1.848151 2.725537 -0.421989 8 7 0 -3.657512 3.572059 0.623942 9 7 0 8.632045 0.992335 -1.669847 10 6 0 -1.513916 -0.222750 -0.135153 11 6 0 -0.878895 -1.581472 0.288213 12 6 0 -1.366014 0.817231 1.003237 13 6 0 -2.998722 -0.432980 -0.467659 14 6 0 -0.818781 -2.562078 -0.887475 15 6 0 0.489163 -1.409268 0.897565 16 6 0 -3.943086 -0.804501 0.487851 17 6 0 -3.470904 -0.248797 -1.767163 18 6 0 2.658556 -0.984808 1.075106 19 6 0 -5.286274 -0.986562 0.209015 20 6 0 -4.810146 -0.420937 -2.100089 21 6 0 -3.202366 2.529660 1.300630 22 6 0 2.416979 -1.301302 2.383376 23 6 0 -5.695614 -0.786907 -1.099999 24 6 0 3.953510 -0.574080 0.498801 25 6 0 -2.798436 3.644436 -0.421853 26 6 0 5.151765 -0.726420 1.207581 27 6 0 3.989642 -0.016894 -0.785309 28 6 0 6.357026 -0.323193 0.655826 29 6 0 5.189544 0.387835 -1.348561 30 6 0 6.378869 0.237105 -0.626846 31 6 0 7.624949 0.654509 -1.203846 32 1 0 -1.530692 -1.998297 1.060829 33 1 0 -0.311694 1.081034 1.105820 34 1 0 -1.733420 0.429187 1.952112 35 1 0 -0.159703 -2.178753 -1.667177 36 1 0 -1.814764 -2.714503 -1.309950 37 1 0 -0.436493 -3.527486 -0.547837 38 1 0 -1.011854 1.182560 -1.366769 39 1 0 -2.757887 0.030784 -2.532858 40 1 0 -5.983272 -1.271772 0.986524 41 1 0 -5.164133 -0.275530 -3.113343 42 1 0 -3.611485 2.120461 2.212928 43 1 0 3.101842 -1.308174 3.218274 44 1 0 -2.866340 4.390485 -1.200355 45 1 0 5.152440 -1.174347 2.195011 46 1 0 3.063212 0.096880 -1.335483 47 1 0 7.280176 -0.445914 1.210550 48 1 0 5.209081 0.820923 -2.342168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754634 4.676620 0.000000 4 O 4.600402 4.266424 6.292516 0.000000 5 N 5.073571 3.504779 6.083724 2.957509 0.000000 6 N 2.560131 5.326181 8.705481 3.094973 4.809843 7 N 5.960968 4.641655 6.400630 2.825027 1.353436 8 N 7.158826 4.711074 5.976038 4.773517 2.188211 9 N 9.348239 12.812762 15.747515 9.485750 11.055974 10 C 3.851205 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372224 2.392219 3.829887 12 C 3.663010 2.939978 6.368964 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855147 14 C 3.920966 4.117766 6.399140 2.823197 5.019435 15 C 1.745161 4.152014 7.838610 3.014785 4.311440 16 C 5.233940 1.352351 3.588283 3.734316 3.368674 17 C 6.250863 3.613670 3.610466 2.745884 3.614101 18 C 2.534430 6.246769 9.962520 4.363122 5.654910 19 C 6.542089 2.333259 2.343746 4.864580 4.394606 20 C 7.399411 4.108216 2.353794 4.133793 4.587301 21 C 5.942323 3.574211 5.813429 4.189628 1.340555 22 C 1.715644 6.006143 10.146338 5.111556 5.867039 23 C 7.497141 3.587561 1.341006 4.989480 4.890152 24 C 3.981739 7.621453 11.115297 5.148690 6.605084 25 C 7.097866 5.186412 6.301248 4.033402 2.089188 26 C 4.705954 8.723672 12.422351 6.530458 7.787372 27 C 4.968837 8.019883 11.038841 4.835130 6.607169 28 C 6.079920 9.991651 13.521005 7.446027 8.792780 29 C 6.287144 9.380895 12.255652 6.006896 7.762620 30 C 6.759630 10.287464 13.446229 7.222108 8.782516 31 C 8.190712 11.680260 14.706795 8.450433 10.020582 32 H 2.775463 2.361886 6.079345 3.304360 4.075892 33 H 3.335220 3.903872 7.419374 2.568206 2.075247 34 H 3.345040 2.316631 6.387180 3.352672 2.059613 35 H 4.387721 4.968404 6.946107 2.533522 5.201978 36 H 4.787799 3.928114 5.468443 3.115220 5.151569 37 H 3.827734 4.632091 7.092941 3.849691 5.928579 38 H 5.213134 4.584043 6.351265 0.972456 2.489187 39 H 6.457845 4.491645 4.493392 2.328318 3.849151 40 H 6.948548 2.570484 2.608282 5.836133 5.084404 41 H 8.352197 5.191126 2.597542 4.752724 5.393335 42 H 5.821963 3.149632 5.825221 4.845621 2.128084 43 H 2.452568 6.815091 11.104999 6.151136 6.682502 44 H 8.044117 6.188537 6.756350 4.634253 3.130033 45 H 4.439711 8.714477 12.666752 7.041184 8.080207 46 H 4.897768 7.386125 10.110485 3.881165 5.889275 47 H 6.780735 10.858195 14.517653 8.492914 9.729378 48 H 7.108153 9.844250 12.366009 6.147169 8.023582 6 7 8 9 10 6 N 0.000000 7 N 5.129790 0.000000 8 N 6.979081 2.254852 0.000000 9 N 7.612383 10.695590 12.765174 0.000000 10 C 3.202954 2.981004 4.424003 10.333066 0.000000 11 C 2.491290 4.471485 5.864496 10.045719 1.558402 12 C 3.549746 2.430094 3.603318 10.350712 1.548989 13 C 4.651890 3.361864 4.203087 11.779284 1.536036 14 C 3.034394 5.406954 6.926068 10.127392 2.553754 15 C 1.297330 4.929591 6.487172 8.869376 2.546891 16 C 5.509282 4.204489 4.387979 12.884805 2.574380 17 C 5.475413 3.645474 4.511225 12.166810 2.548321 18 C 1.379249 6.026472 7.801365 6.864870 4.410780 19 C 6.842160 5.098876 4.858607 14.183292 3.864265 20 C 6.814938 4.635702 4.969199 13.523127 3.842576 21 C 6.047917 2.199929 1.323503 12.297984 3.533850 22 C 2.314101 6.502064 7.984027 7.766365 4.791471 23 C 7.380460 5.253564 5.111401 14.448953 4.328487 24 C 2.458086 6.737552 8.667975 5.389377 5.515259 25 C 6.440130 1.321899 1.355337 11.800298 4.085011 26 C 3.735944 7.973100 9.819415 4.831777 6.818205 27 C 2.840974 6.460090 8.564201 4.832479 5.545650 28 C 4.873686 8.819374 10.745462 3.509286 7.911224 29 C 4.223587 7.473455 9.607312 3.509909 6.839704 30 C 5.069439 8.597565 10.649663 2.595193 7.921445 31 C 6.470617 9.728314 11.796052 1.159968 9.242865 32 H 3.327892 4.961264 5.978553 10.939913 2.140846 33 H 2.962007 2.720164 4.199037 9.364970 2.164533 34 H 3.988881 3.304958 3.917118 10.994480 2.197698 35 H 2.807885 5.334173 7.110255 9.346157 2.829653 36 H 4.068380 5.512134 6.830558 11.090807 2.771190 37 H 3.275135 6.411623 7.883627 10.194414 3.500347 38 H 3.768756 1.993183 4.083154 9.650536 1.934900 39 H 5.246343 3.541903 4.828597 11.462981 2.713067 40 H 7.577756 5.921285 5.385474 15.026310 4.725860 41 H 7.554438 5.219725 5.571459 13.929311 4.711315 42 H 6.373553 3.227731 2.152703 12.893899 3.924782 43 H 3.356631 7.350155 8.731329 7.731055 5.807653 44 H 7.161650 2.101098 2.150310 11.999196 4.923986 45 H 4.090982 8.430069 10.129752 5.633764 7.125694 46 H 2.471804 5.644979 7.815647 5.650270 4.742684 47 H 5.836440 9.800492 11.667100 3.491819 8.899257 48 H 4.856004 7.557722 9.745924 3.492575 7.152542 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075947 0.000000 15 C 1.507497 2.900025 3.870700 2.495206 0.000000 16 C 3.167460 3.088193 1.393862 3.839516 4.492042 17 C 3.566386 3.638969 1.394844 3.627517 4.912189 18 C 3.672706 4.410179 5.889774 4.293178 2.217646 19 C 4.448053 4.387812 2.448925 4.862411 5.831676 20 C 4.744003 4.798514 2.438489 4.688915 6.168096 21 C 4.829588 2.528447 3.456235 6.032834 5.413410 22 C 3.915481 4.550165 6.181602 4.770552 2.436343 23 C 5.075357 5.073687 2.792551 5.194218 6.529093 24 C 4.940782 5.521553 7.020505 5.352444 3.585841 25 C 5.612392 3.475025 4.082590 6.531207 6.171636 26 C 6.159968 6.701198 8.326042 6.588347 4.722526 27 C 5.225229 5.707690 7.007943 5.441446 4.126031 28 C 7.353703 7.814513 9.423603 7.673759 5.972421 29 C 6.586589 6.977871 8.276317 6.709288 5.510739 30 C 7.537884 7.935801 9.402849 7.727193 6.302619 31 C 8.918589 9.259326 10.704532 9.041189 7.719751 32 H 1.093397 2.820928 2.634693 2.149548 2.110313 33 H 2.842382 1.091653 3.462398 4.183614 2.624184 34 H 2.746183 1.089004 2.863497 4.224629 3.071133 35 H 2.167379 4.190730 3.542117 1.090530 2.755183 36 H 2.171114 4.245628 2.704914 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726330 38 H 3.224363 2.424010 2.714040 3.780121 3.754708 39 H 3.753455 3.880693 2.130287 3.631852 4.938105 40 H 5.161223 5.067867 3.424289 5.643468 6.474506 41 H 5.624885 5.706668 3.422490 5.391185 7.023709 42 H 4.987573 2.864244 3.752477 6.271991 5.568166 43 H 4.950375 5.420837 7.181152 5.813839 3.495998 44 H 6.467615 4.458131 4.880592 7.254552 7.021239 45 H 6.338662 6.919318 8.607026 6.861705 4.846103 46 H 4.581862 5.060293 6.146618 4.726588 3.725683 47 H 8.289188 8.740430 10.415004 8.629772 6.866140 48 H 7.053642 7.377237 8.511997 7.063706 6.143879 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630163 6.796359 0.000000 19 C 1.383853 2.783011 7.991898 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510827 4.147685 6.837599 4.230616 4.780782 22 C 6.655092 7.280241 1.367515 8.010431 8.550312 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899965 7.769320 1.475714 9.253525 9.142175 25 C 4.683036 4.173648 7.310920 5.294665 4.836395 26 C 9.123619 9.133873 2.510060 10.488921 10.501127 27 C 8.072759 7.528451 2.483907 9.379316 8.906637 28 C 10.312719 10.122481 3.780504 11.670738 11.502624 29 C 9.391432 8.693899 3.763537 10.679783 10.060453 30 C 10.434091 9.927460 4.269712 11.758894 11.304757 31 C 11.781765 11.146804 5.704914 13.091561 12.513650 32 H 2.751926 3.850028 4.310123 3.981657 4.820196 33 H 4.138132 4.472481 3.618153 5.461287 5.724495 34 H 2.923811 4.160712 4.696592 4.203035 5.158419 35 H 4.565818 3.833898 4.109527 5.587767 4.990386 36 H 3.377862 3.005254 5.356392 4.164663 3.854488 37 H 4.558892 4.630790 4.321861 5.527160 5.584710 38 H 3.997517 2.873329 4.912449 5.045676 4.187598 39 H 3.350683 1.082981 6.586857 3.865954 2.145486 40 H 2.151599 3.865393 8.647045 1.082437 3.409886 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411928 4.634034 7.088776 4.058839 5.147583 43 H 7.572312 8.317322 2.212292 8.917374 9.574536 44 H 5.567522 4.712717 8.037162 6.062593 5.266658 45 H 9.261738 9.535069 2.740360 10.627615 10.875139 46 H 7.295563 6.557477 2.672964 8.559979 7.927328 47 H 11.252222 11.157569 4.654903 12.617886 12.535424 48 H 9.716644 8.764535 4.630724 10.951165 10.098799 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793634 8.843793 0.000000 24 C 7.841091 2.537991 9.782998 0.000000 25 C 2.091132 7.715580 5.337633 8.014503 0.000000 26 C 8.966729 3.031837 11.090275 1.400496 9.217653 27 C 7.909556 3.763448 9.720913 1.400251 7.721103 28 C 9.996825 4.411926 12.188686 2.421671 10.036231 29 C 9.057030 4.946478 10.951185 2.421943 8.675947 30 C 10.038478 5.208138 12.127061 2.794185 9.791570 31 C 11.270287 6.619389 13.398727 4.229410 10.871896 32 H 4.832638 4.221260 4.845949 5.693921 5.970423 33 H 3.239206 3.841006 6.110764 4.615175 3.884417 34 H 2.644659 4.517344 5.147159 5.954816 4.136157 35 H 6.343093 4.880184 5.736308 4.917821 6.513315 36 H 6.020118 5.791843 4.338283 6.412954 6.495571 37 H 6.910565 4.657275 5.956007 5.393531 7.551895 38 H 3.705137 5.655975 5.087983 5.587574 3.185212 39 H 4.597562 7.261063 3.369265 7.389159 4.185268 40 H 4.720485 8.515650 2.161347 9.973178 6.024600 41 H 5.585766 9.420158 2.144185 9.811632 5.311006 42 H 1.080328 6.933966 4.875640 8.211451 3.150494 43 H 7.625574 1.079879 9.813992 2.942747 8.520102 44 H 3.135364 8.552953 5.900868 8.604905 1.080400 45 H 9.182722 2.744876 11.344051 2.162148 9.658420 46 H 7.219763 4.025225 8.806450 2.146489 6.912220 47 H 10.897057 5.075223 13.184311 3.404368 10.998823 48 H 9.324281 5.884763 11.092361 3.404938 8.705180 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720405 2.453959 2.454233 1.435225 32 H 6.804001 6.148843 8.073790 7.527307 8.390853 33 H 5.755573 4.825278 6.829800 6.063673 6.962613 34 H 7.021077 6.359710 8.228107 7.669653 8.514526 35 H 6.211698 4.761134 7.162905 5.941661 7.047807 36 H 7.669613 6.422109 8.738466 7.660700 8.735803 37 H 6.492771 5.654319 7.607114 6.900955 7.786369 38 H 6.947063 5.176075 7.788362 6.252140 7.487601 39 H 8.782188 6.970319 9.663055 8.043115 9.335725 40 H 11.150575 10.206524 12.381119 11.534242 12.557954 41 H 11.193365 9.448716 12.122129 10.523931 11.818898 42 H 9.268765 8.445996 10.381098 9.651129 10.555497 43 H 2.929762 4.299334 4.258233 5.300087 5.283156 44 H 9.811772 8.160988 10.523052 8.996690 10.151520 45 H 1.084278 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872761 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276882 3.312138 0.000000 34 H 9.878761 2.593870 1.778320 0.000000 35 H 8.297160 3.058463 4.282385 4.730453 0.000000 36 H 10.023457 2.492839 4.743550 4.531054 1.775913 37 H 9.105288 2.474571 4.897817 4.856648 1.774434 38 H 8.654465 4.034882 2.571814 3.478965 3.480636 39 H 10.486114 4.305550 4.508532 4.617706 3.518808 40 H 13.917326 4.512076 6.141395 4.678340 6.463644 41 H 12.964250 5.795993 6.571740 6.158348 5.545986 42 H 11.835574 4.756174 3.632453 2.540779 6.741902 43 H 6.623124 5.156666 4.671510 5.291630 5.938284 44 H 11.136636 6.907491 4.774633 5.187816 7.120301 45 H 4.583694 6.828581 6.010810 7.074277 6.644110 46 H 4.597578 5.588920 4.280012 5.824636 3.959256 47 H 2.675651 8.947832 7.744613 9.086288 8.163079 48 H 2.675797 8.059338 6.514233 8.172676 6.186883 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979320 4.815207 0.000000 39 H 3.149855 4.689399 2.394782 0.000000 40 H 4.973100 6.181365 6.023016 4.948314 0.000000 41 H 4.518748 6.285509 4.734761 2.494156 4.297952 42 H 6.246259 7.042848 4.522385 5.255270 4.317023 43 H 6.830490 5.623944 6.644462 8.318939 9.355284 44 H 7.183222 8.308080 3.709123 4.560079 6.823405 45 H 7.949766 6.655573 7.499321 9.293996 11.201519 46 H 5.630202 5.099446 4.217327 5.943338 9.439481 47 H 9.706563 8.493232 8.834720 10.723948 13.291023 48 H 7.930896 7.348523 6.307315 8.008324 11.862897 41 42 43 44 45 41 H 0.000000 42 H 6.043232 0.000000 43 H 10.463368 7.604934 0.000000 44 H 5.541757 4.166383 9.360458 0.000000 45 H 11.636932 9.362823 2.295633 10.334248 0.000000 46 H 8.425478 7.825450 4.765749 7.322082 4.294797 47 H 13.175200 11.234737 4.715180 11.495868 2.455003 48 H 10.459469 10.011997 6.316014 8.902692 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627305 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 3103.0280522876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9859321862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3611. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2461 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003238 -0.000002306 2 9 0.000000358 -0.000002207 -0.000000313 3 9 -0.000000504 0.000001933 0.000000334 4 8 -0.000000410 0.000001683 0.000000454 5 7 -0.000000012 -0.000000732 0.000003374 6 7 -0.000000126 -0.000000326 -0.000001348 7 7 -0.000000162 0.000000434 0.000003861 8 7 0.000000222 -0.000000994 0.000005264 9 7 -0.000000557 0.000001807 -0.000000416 10 6 -0.000000034 0.000000050 0.000000338 11 6 0.000000036 -0.000000202 -0.000001704 12 6 0.000000328 -0.000001386 0.000001273 13 6 -0.000000127 0.000000620 0.000000212 14 6 -0.000000264 0.000001071 -0.000003005 15 6 0.000000356 -0.000001393 -0.000001907 16 6 0.000000409 -0.000000476 -0.000000089 17 6 -0.000000435 0.000002390 0.000000488 18 6 0.000000381 -0.000001334 -0.000001610 19 6 -0.000000355 -0.000000174 -0.000000275 20 6 -0.000000420 0.000002764 0.000000593 21 6 0.000000511 -0.000001708 0.000004083 22 6 0.000000561 -0.000003333 -0.000002176 23 6 0.000000053 0.000001508 0.000000653 24 6 0.000000080 -0.000000830 -0.000001520 25 6 0.000000233 0.000000852 0.000005586 26 6 0.000000217 -0.000001634 -0.000002081 27 6 -0.000000184 0.000000872 -0.000000718 28 6 -0.000000050 -0.000001038 -0.000001723 29 6 -0.000000234 0.000001467 -0.000000424 30 6 -0.000000176 0.000000600 -0.000000960 31 6 0.000000158 0.000001465 -0.000000862 32 1 0.000000206 -0.000001380 -0.000002030 33 1 0.000000314 -0.000001447 0.000001564 34 1 0.000000381 -0.000002488 0.000001049 35 1 -0.000000440 0.000002103 -0.000002603 36 1 -0.000000394 0.000001668 -0.000003006 37 1 -0.000000184 0.000000653 -0.000004352 38 1 -0.000000197 0.000001804 0.000001866 39 1 -0.000000475 0.000003315 0.000000781 40 1 0.000000267 -0.000001146 -0.000000168 41 1 -0.000000678 0.000004101 0.000000912 42 1 0.000000471 -0.000002737 0.000003658 43 1 0.000000707 -0.000004239 -0.000002250 44 1 -0.000000185 0.000001598 0.000006386 45 1 0.000000449 -0.000002982 -0.000002410 46 1 -0.000000289 0.000001579 -0.000000462 47 1 0.000000281 -0.000001750 -0.000002009 48 1 -0.000000477 0.000002836 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000066 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= 3.18D-12 DEPred=-4.73D-11 R=-6.73D-02 Trust test=-6.73D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00323 0.00363 0.00517 0.00581 Eigenvalues --- 0.00782 0.00934 0.01190 0.01402 0.01490 Eigenvalues --- 0.01713 0.01832 0.01922 0.02079 0.02101 Eigenvalues --- 0.02151 0.02157 0.02164 0.02192 0.02201 Eigenvalues --- 0.02211 0.02216 0.02218 0.02223 0.02248 Eigenvalues --- 0.02255 0.02276 0.02288 0.02309 0.02463 Eigenvalues --- 0.02510 0.02522 0.02733 0.03307 0.03890 Eigenvalues --- 0.04922 0.05135 0.05347 0.05568 0.05612 Eigenvalues --- 0.05693 0.05961 0.06510 0.06553 0.06905 Eigenvalues --- 0.07624 0.08335 0.08436 0.09317 0.12568 Eigenvalues --- 0.14813 0.15197 0.15744 0.15927 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16023 Eigenvalues --- 0.16034 0.16071 0.16213 0.16338 0.17157 Eigenvalues --- 0.17415 0.19223 0.19722 0.21969 0.22274 Eigenvalues --- 0.22803 0.22998 0.23406 0.23913 0.24019 Eigenvalues --- 0.24151 0.24729 0.24855 0.25000 0.25154 Eigenvalues --- 0.25279 0.25402 0.25855 0.26604 0.27352 Eigenvalues --- 0.28063 0.28896 0.29354 0.30533 0.31764 Eigenvalues --- 0.32555 0.32802 0.33379 0.34513 0.34533 Eigenvalues --- 0.34584 0.34667 0.34717 0.34868 0.35090 Eigenvalues --- 0.35445 0.35489 0.35513 0.35573 0.35647 Eigenvalues --- 0.35730 0.35742 0.36012 0.36094 0.36289 Eigenvalues --- 0.36341 0.40415 0.41526 0.41995 0.42704 Eigenvalues --- 0.43109 0.43459 0.44687 0.45838 0.46409 Eigenvalues --- 0.46679 0.46894 0.47501 0.47667 0.47804 Eigenvalues --- 0.47931 0.48905 0.49522 0.49965 0.51907 Eigenvalues --- 0.52766 0.53673 0.54744 0.56400 0.61120 Eigenvalues --- 0.64948 0.65438 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.29105425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51487 0.48513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.286317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762563 -1.702612 2.596042 2 9 0 -3.549750 -0.996941 1.767324 3 9 0 -6.992057 -0.956267 -1.398058 4 8 0 -0.814853 0.235608 -1.266410 5 7 0 -2.118007 2.018928 0.700416 6 7 0 1.555446 -1.053166 0.250019 7 7 0 -1.848152 2.725573 -0.421913 8 7 0 -3.657579 3.572035 0.623954 9 7 0 8.632063 0.992231 -1.669921 10 6 0 -1.513920 -0.222730 -0.135126 11 6 0 -0.878888 -1.581450 0.288232 12 6 0 -1.366052 0.817236 1.003282 13 6 0 -2.998718 -0.432973 -0.467659 14 6 0 -0.818769 -2.562050 -0.887461 15 6 0 0.489171 -1.409237 0.897579 16 6 0 -3.943091 -0.804534 0.487826 17 6 0 -3.470884 -0.248759 -1.767165 18 6 0 2.658566 -0.984783 1.075112 19 6 0 -5.286272 -0.986608 0.208966 20 6 0 -4.810118 -0.420910 -2.100115 21 6 0 -3.202447 2.529626 1.300637 22 6 0 2.416990 -1.301260 2.383385 23 6 0 -5.695595 -0.786923 -1.100049 24 6 0 3.953521 -0.574075 0.498794 25 6 0 -2.798452 3.644457 -0.421797 26 6 0 5.151772 -0.726361 1.207592 27 6 0 3.989660 -0.016968 -0.785350 28 6 0 6.357034 -0.323160 0.655822 29 6 0 5.189563 0.387733 -1.348618 30 6 0 6.378884 0.237057 -0.626885 31 6 0 7.624966 0.654431 -1.203904 32 1 0 -1.530679 -1.998283 1.060848 33 1 0 -0.311736 1.081047 1.105893 34 1 0 -1.733475 0.429174 1.952143 35 1 0 -0.159704 -2.178711 -1.667167 36 1 0 -1.814754 -2.714487 -1.309930 37 1 0 -0.436464 -3.527454 -0.547831 38 1 0 -1.011840 1.182608 -1.366705 39 1 0 -2.757860 0.030855 -2.532841 40 1 0 -5.983276 -1.271850 0.986457 41 1 0 -5.164092 -0.275480 -3.113370 42 1 0 -3.611602 2.120396 2.212904 43 1 0 3.101855 -1.308131 3.218282 44 1 0 -2.866333 4.390525 -1.200282 45 1 0 5.152444 -1.174223 2.195052 46 1 0 3.063234 0.096765 -1.335539 47 1 0 7.280181 -0.445840 1.210561 48 1 0 5.209105 0.820759 -2.342253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447560 0.000000 3 F 8.754656 4.676621 0.000000 4 O 4.600378 4.266425 6.292515 0.000000 5 N 5.073554 3.504804 6.083728 2.957506 0.000000 6 N 2.560131 5.326199 8.705478 3.094965 4.809873 7 N 5.960932 4.641692 6.400669 2.825033 1.353436 8 N 7.158819 4.711100 5.976018 4.773500 2.188211 9 N 9.348243 12.812807 15.747498 9.485754 11.056067 10 C 3.851195 2.891941 5.669485 1.406618 2.467404 11 C 2.834613 3.108515 6.372226 2.392219 3.829887 12 C 3.662994 2.939989 6.368962 2.406992 1.449562 13 C 5.014528 2.369989 4.133550 2.419560 2.855148 14 C 3.920975 4.117731 6.399119 2.823209 5.019435 15 C 1.745161 4.152026 7.838616 3.014771 4.311446 16 C 5.233956 1.352351 3.588283 3.734315 3.368689 17 C 6.250867 3.613670 3.610466 2.745882 3.614089 18 C 2.534430 6.246799 9.962525 4.363109 5.654939 19 C 6.542110 2.333259 2.343747 4.864580 4.394619 20 C 7.399421 4.108215 2.353794 4.133791 4.587293 21 C 5.942325 3.574226 5.813394 4.189612 1.340555 22 C 1.715644 6.006174 10.146354 5.111534 5.867047 23 C 7.497158 3.587560 1.341007 4.989478 4.890155 24 C 3.981740 7.621487 11.115296 5.148682 6.605133 25 C 7.097840 5.186451 6.301275 4.033396 2.089189 26 C 4.705955 8.723703 12.422352 6.530443 7.787395 27 C 4.968840 8.019925 11.038832 4.835138 6.607267 28 C 6.079922 9.991686 13.521001 7.446017 8.792820 29 C 6.287147 9.380939 12.255638 6.006906 7.762727 30 C 6.759633 10.287505 13.446219 7.222109 8.782594 31 C 8.190715 11.680304 14.706781 8.450436 10.020669 32 H 2.775464 2.361872 6.079364 3.304362 4.075887 33 H 3.335180 3.903878 7.419374 2.568212 2.075246 34 H 3.345045 2.316638 6.387172 3.352673 2.059613 35 H 4.387733 4.968372 6.946066 2.533529 5.201979 36 H 4.787804 3.928061 5.468416 3.115246 5.151570 37 H 3.827748 4.632060 7.092932 3.849697 5.928580 38 H 5.213096 4.584055 6.351280 0.972456 2.489182 39 H 6.457842 4.491645 4.493392 2.328314 3.849129 40 H 6.948573 2.570483 2.608283 5.836132 5.084422 41 H 8.352206 5.191126 2.597541 4.752721 5.393321 42 H 5.821985 3.149628 5.825150 4.845601 2.128084 43 H 2.452567 6.815127 11.105019 6.151113 6.682509 44 H 8.044084 6.188582 6.756397 4.634250 3.130034 45 H 4.439712 8.714503 12.666762 7.041163 8.080199 46 H 4.897772 7.386170 10.110472 3.881187 5.889404 47 H 6.780735 10.858227 14.517651 8.492899 9.729402 48 H 7.108157 9.844297 12.365989 6.147187 8.023716 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612380 10.695650 12.765287 0.000000 10 C 3.202962 2.981015 4.423993 10.333088 0.000000 11 C 2.491290 4.471490 5.864489 10.045715 1.558402 12 C 3.549783 2.430093 3.603318 10.350795 1.548989 13 C 4.651893 3.361891 4.203071 11.779292 1.536036 14 C 3.034384 5.406970 6.926053 10.127358 2.553754 15 C 1.297330 4.929584 6.487177 8.869375 2.546891 16 C 5.509290 4.204527 4.387983 12.884826 2.574380 17 C 5.475408 3.645492 4.511183 12.166793 2.548320 18 C 1.379250 6.026470 7.801398 6.864871 4.410787 19 C 6.842165 5.098918 4.858609 14.183303 3.864266 20 C 6.814931 4.635727 4.969156 13.523102 3.842575 21 C 6.047953 2.199928 1.323503 12.298107 3.533836 22 C 2.314101 6.502040 7.984046 7.766371 4.791470 23 C 7.380458 5.253601 5.111380 14.448943 4.328487 24 C 2.458085 6.737566 8.668030 5.389378 5.515271 25 C 6.440141 1.321899 1.355337 11.800373 4.085013 26 C 3.735948 7.973085 9.819445 4.831777 6.818210 27 C 2.840967 6.460161 8.564306 4.832479 5.545676 28 C 4.873688 8.819375 10.745512 3.509287 7.911233 29 C 4.223582 7.473535 9.607432 3.509909 6.839731 30 C 5.069437 8.597608 10.649754 2.595193 7.921464 31 C 6.470615 9.728367 11.796156 1.159968 9.242886 32 H 3.327891 4.961269 5.978546 10.939909 2.140846 33 H 2.962052 2.720152 4.199041 9.365072 2.164534 34 H 3.988930 3.304957 3.917121 10.994579 2.197697 35 H 2.807880 5.334185 7.110235 9.346125 2.829650 36 H 4.068375 5.512164 6.830539 11.090777 2.771194 37 H 3.275114 6.411635 7.883615 10.194353 3.500348 38 H 3.768745 1.993187 4.083138 9.650547 1.934902 39 H 5.246333 3.541906 4.828540 11.462950 2.713066 40 H 7.577763 5.921330 5.385489 15.026329 4.725859 41 H 7.554427 5.219744 5.571404 13.929270 4.711314 42 H 6.373601 3.227731 2.152703 12.894046 3.924761 43 H 3.356631 7.350126 8.731352 7.731067 5.807651 44 H 7.161652 2.101098 2.150310 11.999253 4.923992 45 H 4.090991 8.430022 10.129749 5.633764 7.125692 46 H 2.471792 5.645092 7.815781 5.650269 4.742721 47 H 5.836444 9.800475 11.667134 3.491821 8.899262 48 H 4.855995 7.557837 9.746075 3.492574 7.152576 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075935 0.000000 15 C 1.507496 2.900036 3.870702 2.495206 0.000000 16 C 3.167456 3.088197 1.393861 3.839487 4.492049 17 C 3.566394 3.638961 1.394844 3.627520 4.912189 18 C 3.672707 4.410213 5.889780 4.293172 2.217647 19 C 4.448051 4.387815 2.448926 4.862381 5.831684 20 C 4.744009 4.798508 2.438489 4.688910 6.168097 21 C 4.829579 2.528447 3.456207 6.032815 5.413422 22 C 3.915480 4.550178 6.181608 4.770552 2.436343 23 C 5.075359 5.073684 2.792551 5.194199 6.529098 24 C 4.940781 5.521604 7.020511 5.352429 3.585840 25 C 5.612394 3.475025 4.082603 6.531210 6.171632 26 C 6.159972 6.701228 8.326045 6.588350 4.722529 27 C 5.225222 5.707780 7.007954 5.441402 4.126027 28 C 7.353705 7.814556 9.423607 7.673754 5.972423 29 C 6.586582 6.977965 8.276328 6.709243 5.510735 30 C 7.537882 7.935874 9.402857 7.727167 6.302619 31 C 8.918585 9.259405 10.704540 9.041158 7.719750 32 H 1.093397 2.820915 2.634705 2.149548 2.110314 33 H 2.842380 1.091653 3.462397 4.183623 2.624188 34 H 2.746184 1.089004 2.863490 4.224625 3.071158 35 H 2.167379 4.190737 3.542093 1.090530 2.755186 36 H 2.171115 4.245627 2.704902 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726326 38 H 3.224361 2.424005 2.714050 3.780133 3.754687 39 H 3.753467 3.880682 2.130288 3.631873 4.938102 40 H 5.161216 5.067872 3.424289 5.643432 6.474515 41 H 5.624894 5.706660 3.422490 5.391187 7.023710 42 H 4.987559 2.864246 3.752431 6.271959 5.568188 43 H 4.950375 5.420849 7.181160 5.813839 3.495998 44 H 6.467619 4.458131 4.880615 7.254562 7.021230 45 H 6.338672 6.919322 8.607028 6.861730 4.846111 46 H 4.581851 5.060408 6.146633 4.726522 3.725676 47 H 8.289192 8.740461 10.415006 8.629776 6.866142 48 H 7.053631 7.377351 8.512010 7.063645 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796354 0.000000 19 C 1.383854 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510817 4.147637 6.837646 4.230600 4.780731 22 C 6.655112 7.280240 1.367515 8.010453 8.550315 23 C 2.364937 2.384115 8.634957 1.385979 1.384980 24 C 7.899982 7.769311 1.475714 9.253538 9.142164 25 C 4.683068 4.173645 7.310926 5.294702 4.836400 26 C 9.123634 9.133864 2.510061 10.488934 10.501118 27 C 8.072780 7.528440 2.483907 9.379328 8.906620 28 C 10.312736 10.122469 3.780504 11.670751 11.502610 29 C 9.391453 8.693886 3.763537 10.679795 10.060432 30 C 10.434110 9.927446 4.269713 11.758906 11.304738 31 C 11.781785 11.146789 5.704916 13.091573 12.513628 32 H 2.751930 3.850050 4.310123 3.981667 4.820219 33 H 4.138135 4.472478 3.618190 5.461290 5.724492 34 H 2.923809 4.160701 4.696646 4.203031 5.158408 35 H 4.565783 3.833879 4.109526 5.587727 4.990357 36 H 3.377820 3.005270 5.356388 4.164619 3.854490 37 H 4.558871 4.630801 4.321844 5.527140 5.584715 38 H 3.997530 2.873338 4.912427 5.045692 4.187610 39 H 3.350683 1.082981 6.586844 3.865955 2.145486 40 H 2.151598 3.865394 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901712 3.399786 1.083112 42 H 3.411889 4.633966 7.088844 4.058788 5.147506 43 H 7.572335 8.317322 2.212292 8.917401 9.574541 44 H 5.567563 4.712727 8.037155 6.062644 5.266680 45 H 9.261752 9.535063 2.740362 10.627631 10.875137 46 H 7.295586 6.557467 2.672964 8.559991 7.927310 47 H 11.252237 11.157557 4.654903 12.617898 12.535411 48 H 9.716666 8.764519 4.630724 10.951175 10.098773 21 22 23 24 25 21 C 0.000000 22 C 6.886662 0.000000 23 C 4.793598 8.843806 0.000000 24 C 7.841160 2.537993 9.782998 0.000000 25 C 2.091133 7.715569 5.337658 8.014527 0.000000 26 C 8.966776 3.031835 11.090277 1.400496 9.217647 27 C 7.909670 3.763453 9.720907 1.400251 7.721183 28 C 9.996892 4.411927 12.188685 2.421671 10.036243 29 C 9.057157 4.946485 10.951177 2.421943 8.676038 30 C 10.038582 5.208142 12.127056 2.794186 9.791626 31 C 11.270402 6.619394 13.398718 4.229411 10.871964 32 H 4.832625 4.221260 4.845967 5.693920 5.970427 33 H 3.239215 3.841006 6.110764 4.615238 3.884412 34 H 2.644662 4.517382 5.147150 5.954886 4.136159 35 H 6.343074 4.880189 5.736270 4.917811 6.513312 36 H 6.020089 5.791843 4.338258 6.412943 6.495584 37 H 6.910551 4.657271 5.955998 5.393500 7.551898 38 H 3.705122 5.655940 5.087997 5.587561 3.185206 39 H 4.597507 7.261052 3.369265 7.389140 4.185245 40 H 4.720481 8.515677 2.161347 9.973197 6.024646 41 H 5.585708 9.420157 2.144186 9.811614 5.311000 42 H 1.080328 6.934026 4.875570 8.211543 3.150495 43 H 7.625612 1.079879 9.814009 2.942751 8.520089 44 H 3.135365 8.552929 5.900911 8.604913 1.080400 45 H 9.182738 2.744871 11.344058 2.162148 9.658381 46 H 7.219902 4.025233 8.806443 2.146489 6.912337 47 H 10.897109 5.075222 13.184310 3.404368 10.998817 48 H 9.324434 5.884770 11.092349 3.404938 8.705308 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804004 6.148838 8.073791 7.527301 8.390851 33 H 5.755605 4.825396 6.829851 6.063795 6.962704 34 H 7.021128 6.359811 8.228171 7.669759 8.514615 35 H 6.211709 4.761088 7.162906 5.941613 7.047784 36 H 7.669618 6.422073 8.738463 7.660661 8.735781 37 H 6.492766 5.654247 7.607095 6.900879 7.786319 38 H 6.947034 5.176095 7.788342 6.252165 7.487604 39 H 8.782169 6.970297 9.663032 8.043089 9.335699 40 H 11.150594 10.206542 12.381139 11.534260 12.557973 41 H 11.193349 9.448687 12.122105 10.523896 11.818867 42 H 9.268840 8.446125 10.381193 9.651273 10.555623 43 H 2.929759 4.299345 4.258234 5.300100 5.283165 44 H 9.811747 8.161054 10.523044 8.996767 10.151558 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276980 3.312118 0.000000 34 H 9.878856 2.593854 1.778320 0.000000 35 H 8.297131 3.058463 4.282406 4.730457 0.000000 36 H 10.023430 2.492836 4.743558 4.531040 1.775912 37 H 9.105232 2.474574 4.897820 4.856646 1.774434 38 H 8.654473 4.034882 2.571809 3.478961 3.480644 39 H 10.486085 4.305575 4.508526 4.617694 3.518805 40 H 13.917345 4.512080 6.141397 4.678337 6.463600 41 H 12.964213 5.796019 6.571735 6.158335 5.545962 42 H 11.835712 4.756153 3.632469 2.540785 6.741875 43 H 6.623135 5.156666 4.671506 5.291668 5.938290 44 H 11.136685 6.907499 4.774625 5.187818 7.120302 45 H 4.583693 6.828589 6.010805 7.074304 6.644144 46 H 4.597578 5.588912 4.280166 5.824754 3.959179 47 H 2.675653 8.947835 7.744646 9.086341 8.163090 48 H 2.675796 8.059329 6.514380 8.172796 6.186814 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979352 4.815214 0.000000 39 H 3.149899 4.689424 2.394784 0.000000 40 H 4.973045 6.181336 6.023032 4.948314 0.000000 41 H 4.518763 6.285522 4.734771 2.494155 4.297952 42 H 6.246208 7.042823 4.522367 5.255202 4.316983 43 H 6.830489 5.623940 6.644424 8.318927 9.355318 44 H 7.183247 8.308089 3.709120 4.560067 6.823464 45 H 7.949790 6.655599 7.499278 9.293981 11.201540 46 H 5.630147 5.099346 4.217375 5.943316 9.439498 47 H 9.706568 8.493226 8.834691 10.723924 13.291042 48 H 7.930842 7.348425 6.307360 8.008296 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043148 0.000000 43 H 10.463368 7.605004 0.000000 44 H 5.541770 4.166383 9.360430 0.000000 45 H 11.636924 9.362870 2.295615 10.334191 0.000000 46 H 8.425446 7.825596 4.765764 7.322187 4.294797 47 H 13.175179 11.234820 4.715177 11.495839 2.455000 48 H 10.459426 10.012161 6.316029 8.902810 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833683 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0266326485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845125472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000004 -0.000005 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2509 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3114 2874. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000475 -0.000003462 -0.000002409 2 9 0.000000374 -0.000002191 -0.000000443 3 9 -0.000000256 0.000001940 0.000000451 4 8 -0.000000124 0.000001766 0.000000722 5 7 0.000000167 -0.000000849 0.000002830 6 7 0.000000220 -0.000000507 -0.000001509 7 7 0.000000310 0.000000452 0.000003740 8 7 0.000000353 -0.000000754 0.000005723 9 7 -0.000000437 0.000001906 -0.000000440 10 6 -0.000000094 -0.000000016 0.000000168 11 6 -0.000000045 -0.000000226 -0.000001807 12 6 0.000000220 -0.000001233 0.000001455 13 6 -0.000000154 0.000000783 -0.000000085 14 6 -0.000000242 0.000001060 -0.000003108 15 6 0.000000184 -0.000001236 -0.000001546 16 6 -0.000000053 -0.000000686 0.000000242 17 6 -0.000000265 0.000002338 0.000000695 18 6 -0.000000016 -0.000001510 -0.000001834 19 6 0.000000229 -0.000000129 0.000000144 20 6 -0.000000615 0.000002740 0.000000679 21 6 0.000000280 -0.000001424 0.000004146 22 6 0.000000614 -0.000003100 -0.000002006 23 6 -0.000000303 0.000001624 0.000000041 24 6 0.000000235 -0.000000818 -0.000001440 25 6 -0.000000176 0.000000254 0.000005655 26 6 0.000000298 -0.000001715 -0.000001973 27 6 -0.000000179 0.000000987 -0.000000963 28 6 0.000000000 -0.000001126 -0.000001487 29 6 -0.000000395 0.000001493 -0.000000466 30 6 -0.000000159 0.000000680 -0.000001063 31 6 -0.000000011 0.000001321 -0.000000805 32 1 0.000000180 -0.000001357 -0.000002122 33 1 0.000000236 -0.000001394 0.000001566 34 1 0.000000421 -0.000002494 0.000001084 35 1 -0.000000402 0.000002129 -0.000002613 36 1 -0.000000347 0.000001704 -0.000002950 37 1 -0.000000204 0.000000714 -0.000004322 38 1 -0.000000257 0.000001777 0.000001832 39 1 -0.000000631 0.000003201 0.000000719 40 1 0.000000159 -0.000001139 -0.000000223 41 1 -0.000000684 0.000004095 0.000000892 42 1 0.000000516 -0.000002680 0.000003651 43 1 0.000000699 -0.000004179 -0.000002254 44 1 -0.000000138 0.000001522 0.000006364 45 1 0.000000437 -0.000002988 -0.000002495 46 1 -0.000000245 0.000001598 -0.000000400 47 1 0.000000308 -0.000001766 -0.000002038 48 1 -0.000000484 0.000002897 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000092 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= 4.41D-11 DEPred=-2.29D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00321 0.00394 0.00506 0.00598 Eigenvalues --- 0.00779 0.00936 0.01198 0.01395 0.01494 Eigenvalues --- 0.01707 0.01842 0.01915 0.02088 0.02101 Eigenvalues --- 0.02151 0.02159 0.02173 0.02192 0.02201 Eigenvalues --- 0.02211 0.02215 0.02218 0.02226 0.02247 Eigenvalues --- 0.02256 0.02276 0.02287 0.02308 0.02468 Eigenvalues --- 0.02505 0.02525 0.02738 0.03282 0.03889 Eigenvalues --- 0.04921 0.05088 0.05357 0.05569 0.05613 Eigenvalues --- 0.05691 0.05978 0.06506 0.06591 0.06903 Eigenvalues --- 0.07637 0.08356 0.08405 0.09313 0.12540 Eigenvalues --- 0.14714 0.15183 0.15601 0.15926 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16015 Eigenvalues --- 0.16042 0.16076 0.16191 0.16349 0.17211 Eigenvalues --- 0.17385 0.19319 0.19909 0.21949 0.22260 Eigenvalues --- 0.22752 0.23043 0.23335 0.23858 0.24014 Eigenvalues --- 0.24164 0.24730 0.24793 0.24989 0.25058 Eigenvalues --- 0.25225 0.25443 0.25873 0.26589 0.27355 Eigenvalues --- 0.28096 0.28921 0.29441 0.30507 0.31828 Eigenvalues --- 0.32424 0.32775 0.33335 0.34513 0.34538 Eigenvalues --- 0.34583 0.34637 0.34690 0.34881 0.35057 Eigenvalues --- 0.35440 0.35489 0.35515 0.35564 0.35646 Eigenvalues --- 0.35730 0.35743 0.36010 0.36088 0.36220 Eigenvalues --- 0.36320 0.40341 0.41620 0.41986 0.42715 Eigenvalues --- 0.43160 0.43459 0.44515 0.45726 0.46307 Eigenvalues --- 0.46540 0.46834 0.47374 0.47658 0.47823 Eigenvalues --- 0.47898 0.48887 0.49537 0.50029 0.51818 Eigenvalues --- 0.52764 0.53676 0.54747 0.56356 0.61024 Eigenvalues --- 0.64840 0.65739 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.46200563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68401 0.31599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 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0.00000 0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92648 -0.00000 0.00001 -0.00002 -0.00001 -2.92648 D90 0.21675 0.00000 0.00002 -0.00002 -0.00000 0.21675 D91 0.22984 0.00000 0.00002 -0.00002 -0.00000 0.22984 D92 -2.91011 0.00000 0.00002 -0.00002 0.00000 -2.91011 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 -0.00000 0.00000 0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000037 0.000004 NO Predicted change in Energy=-3.719004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702654 2.596023 2 9 0 -3.549733 -0.996904 1.767337 3 9 0 -6.992077 -0.956235 -1.398006 4 8 0 -0.814859 0.235581 -1.266442 5 7 0 -2.117977 2.018921 0.700391 6 7 0 1.555441 -1.053186 0.250007 7 7 0 -1.848158 2.725543 -0.421960 8 7 0 -3.657526 3.572052 0.623970 9 7 0 8.632051 0.992305 -1.669868 10 6 0 -1.513917 -0.222745 -0.135147 11 6 0 -0.878893 -1.581469 0.288210 12 6 0 -1.366024 0.817226 1.003252 13 6 0 -2.998721 -0.432976 -0.467662 14 6 0 -0.818778 -2.562068 -0.887484 15 6 0 0.489165 -1.409266 0.897562 16 6 0 -3.943087 -0.804510 0.487841 17 6 0 -3.470899 -0.248779 -1.767165 18 6 0 2.658558 -0.984804 1.075105 19 6 0 -5.286274 -0.986571 0.208999 20 6 0 -4.810139 -0.420919 -2.100098 21 6 0 -3.202382 2.529648 1.300652 22 6 0 2.416979 -1.301293 2.383375 23 6 0 -5.695610 -0.786902 -1.100015 24 6 0 3.953513 -0.574081 0.498798 25 6 0 -2.798444 3.644441 -0.421819 26 6 0 5.151760 -0.726360 1.207603 27 6 0 3.989654 -0.016961 -0.785342 28 6 0 6.357022 -0.323140 0.655845 29 6 0 5.189557 0.387759 -1.348598 30 6 0 6.378874 0.237090 -0.626857 31 6 0 7.624955 0.654486 -1.203863 32 1 0 -1.530688 -1.998300 1.060824 33 1 0 -0.311704 1.081032 1.105842 34 1 0 -1.733433 0.429173 1.952122 35 1 0 -0.159704 -2.178735 -1.667186 36 1 0 -1.814762 -2.714494 -1.309958 37 1 0 -0.436485 -3.527476 -0.547853 38 1 0 -1.011851 1.182578 -1.366747 39 1 0 -2.757879 0.030811 -2.532854 40 1 0 -5.983274 -1.271791 0.986502 41 1 0 -5.164123 -0.275502 -3.113351 42 1 0 -3.611504 2.120440 2.212943 43 1 0 3.101840 -1.308165 3.218274 44 1 0 -2.866345 4.390497 -1.200314 45 1 0 5.152430 -1.174230 2.195059 46 1 0 3.063230 0.096767 -1.335535 47 1 0 7.280166 -0.445813 1.210589 48 1 0 5.209100 0.820795 -2.342228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600393 4.266424 6.292516 0.000000 5 N 5.073558 3.504782 6.083721 2.957508 0.000000 6 N 2.560131 5.326187 8.705482 3.094973 4.809854 7 N 5.960953 4.641658 6.400629 2.825026 1.353436 8 N 7.158813 4.711079 5.976035 4.773516 2.188211 9 N 9.348242 12.812775 15.747511 9.485752 11.056002 10 C 3.851199 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372225 2.392219 3.829887 12 C 3.662998 2.939980 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920972 4.117758 6.399137 2.823201 5.019435 15 C 1.745161 4.152018 7.838612 3.014782 4.311442 16 C 5.233941 1.352351 3.588283 3.734315 3.368674 17 C 6.250862 3.613670 3.610466 2.745884 3.614097 18 C 2.534430 6.246776 9.962522 4.363119 5.654915 19 C 6.542092 2.333259 2.343746 4.864580 4.394605 20 C 7.399411 4.108216 2.353794 4.133793 4.587297 21 C 5.942312 3.574215 5.813426 4.189628 1.340555 22 C 1.715644 6.006148 10.146341 5.111548 5.867034 23 C 7.497143 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621461 11.115297 5.148688 6.605096 25 C 7.097851 5.186417 6.301247 4.033402 2.089188 26 C 4.705954 8.723674 12.422351 6.530449 7.787356 27 C 4.968840 8.019901 11.038841 4.835140 6.607222 28 C 6.079920 9.991655 13.521003 7.446020 8.792772 29 C 6.287147 9.380913 12.255650 6.006905 7.762673 30 C 6.759632 10.287475 13.446227 7.222109 8.782539 31 C 8.190714 11.680273 14.706792 8.450435 10.020609 32 H 2.775463 2.361884 6.079351 3.304361 4.075890 33 H 3.335202 3.903873 7.419372 2.568206 2.075247 34 H 3.345032 2.316632 6.387178 3.352672 2.059612 35 H 4.387728 4.968397 6.946098 2.533524 5.201978 36 H 4.787803 3.928102 5.468438 3.115228 5.151569 37 H 3.827744 4.632086 7.092942 3.849693 5.928580 38 H 5.213119 4.584045 6.351267 0.972456 2.489186 39 H 6.457842 4.491645 4.493391 2.328317 3.849147 40 H 6.948552 2.570484 2.608283 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752723 5.393330 42 H 5.821956 3.149637 5.825217 4.845621 2.128084 43 H 2.452567 6.815096 11.105002 6.151127 6.682494 44 H 8.044101 6.188542 6.756351 4.634253 3.130033 45 H 4.439710 8.714473 12.666755 7.041171 8.080165 46 H 4.897773 7.386150 10.110485 3.881187 5.889362 47 H 6.780734 10.858194 14.517651 8.492903 9.729353 48 H 7.108157 9.844273 12.366006 6.147184 8.023659 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695615 12.765206 0.000000 10 C 3.202957 2.981004 4.424003 10.333073 0.000000 11 C 2.491290 4.471484 5.864496 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350736 1.548989 13 C 4.651892 3.361864 4.203087 11.779287 1.536036 14 C 3.034391 5.406955 6.926068 10.127382 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509285 4.204490 4.387980 12.884811 2.574380 17 C 5.475413 3.645471 4.511221 12.166806 2.548321 18 C 1.379249 6.026472 7.801370 6.864871 4.410781 19 C 6.842163 5.098876 4.858608 14.183296 3.864265 20 C 6.814937 4.635699 4.969194 13.523121 3.842575 21 C 6.047928 2.199929 1.323503 12.298017 3.533851 22 C 2.314101 6.502054 7.984022 7.766369 4.791468 23 C 7.380461 5.253562 5.111399 14.448951 4.328487 24 C 2.458086 6.737559 8.667987 5.389378 5.515262 25 C 6.440137 1.321899 1.355336 11.800325 4.085012 26 C 3.735949 7.973077 9.819394 4.831777 6.818200 27 C 2.840968 6.460141 8.564259 4.832479 5.545664 28 C 4.873689 8.819360 10.745450 3.509287 7.911221 29 C 4.223583 7.473508 9.607373 3.509909 6.839717 30 C 5.069438 8.597584 10.649689 2.595193 7.921451 31 C 6.470616 9.728336 11.796082 1.159968 9.242871 32 H 3.327891 4.961262 5.978553 10.939912 2.140846 33 H 2.962022 2.720163 4.199036 9.364999 2.164533 34 H 3.988894 3.304957 3.917118 10.994507 2.197698 35 H 2.807885 5.334174 7.110254 9.346148 2.829652 36 H 4.068379 5.512138 6.830558 11.090798 2.771191 37 H 3.275128 6.411624 7.883627 10.194395 3.500348 38 H 3.768756 1.993182 4.083153 9.650541 1.934901 39 H 5.246342 3.541899 4.828591 11.462973 2.713067 40 H 7.577759 5.921286 5.385476 15.026316 4.725859 41 H 7.554437 5.219720 5.571452 13.929300 4.711314 42 H 6.373566 3.227732 2.152703 12.893935 3.924783 43 H 3.356631 7.350142 8.731321 7.731063 5.807649 44 H 7.161656 2.101098 2.150310 11.999221 4.923987 45 H 4.090991 8.430021 10.129701 5.633764 7.125684 46 H 2.471793 5.645070 7.815742 5.650269 4.742709 47 H 5.836445 9.800460 11.667067 3.491821 8.899250 48 H 4.855997 7.557803 9.746015 3.492575 7.152562 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839510 4.492044 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410185 5.889775 4.293179 2.217647 19 C 4.448054 4.387811 2.448925 4.862405 5.831679 20 C 4.744005 4.798512 2.438489 4.688914 6.168097 21 C 4.829588 2.528447 3.456234 6.032833 5.413413 22 C 3.915481 4.550162 6.181601 4.770555 2.436343 23 C 5.075358 5.073685 2.792551 5.194215 6.529095 24 C 4.940782 5.521565 7.020506 5.352442 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171636 26 C 6.159973 6.701188 8.326039 6.588364 4.722529 27 C 5.225223 5.707733 7.007951 5.441417 4.126027 28 C 7.353707 7.814509 9.423601 7.673771 5.972423 29 C 6.586583 6.977913 8.276324 6.709261 5.510736 30 C 7.537884 7.935821 9.402852 7.727186 6.302620 31 C 8.918588 9.259349 10.704535 9.041180 7.719751 32 H 1.093397 2.820924 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624187 34 H 2.746183 1.089004 2.863496 4.224628 3.071139 35 H 2.167379 4.190731 3.542111 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780125 3.754703 39 H 3.753457 3.880690 2.130287 3.631856 4.938104 40 H 5.161222 5.067867 3.424289 5.643461 6.474509 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987574 2.864245 3.752476 6.271990 5.568172 43 H 4.950375 5.420832 7.181151 5.813843 3.495998 44 H 6.467615 4.458131 4.880594 7.254554 7.021238 45 H 6.338673 6.919288 8.607021 6.861741 4.846110 46 H 4.581851 5.060363 6.146632 4.726535 3.725677 47 H 8.289194 8.740415 10.414999 8.629794 6.866143 48 H 7.053633 7.377296 8.512007 7.063664 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630166 6.796357 0.000000 19 C 1.383853 2.783011 7.991902 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510828 4.147681 6.837606 4.230616 4.780777 22 C 6.655095 7.280239 1.367515 8.010435 8.550312 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899969 7.769318 1.475714 9.253529 9.142172 25 C 4.683039 4.173646 7.310920 5.294668 4.836393 26 C 9.123618 9.133869 2.510061 10.488922 10.501124 27 C 8.072770 7.528450 2.483908 9.379323 8.906634 28 C 10.312719 10.122476 3.780504 11.670739 11.502620 29 C 9.391443 8.693898 3.763538 10.679790 10.060449 30 C 10.434096 9.927457 4.269713 11.758898 11.304753 31 C 11.781771 11.146801 5.704916 13.091565 12.513645 32 H 2.751929 3.850034 4.310123 3.981661 4.820203 33 H 4.138132 4.472480 3.618160 5.461287 5.724493 34 H 2.923810 4.160710 4.696602 4.203033 5.158417 35 H 4.565810 3.833893 4.109530 5.587758 4.990378 36 H 3.377853 3.005258 5.356393 4.164654 3.854490 37 H 4.558889 4.630793 4.321859 5.527158 5.584713 38 H 3.997519 2.873331 4.912442 5.045679 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411929 4.634030 7.088787 4.058838 5.147577 43 H 7.572314 8.317319 2.212292 8.917378 9.574534 44 H 5.567525 4.712715 8.037160 6.062597 5.266656 45 H 9.261734 9.535066 2.740361 10.627615 10.875139 46 H 7.295579 6.557480 2.672965 8.559990 7.927326 47 H 11.252219 11.157564 4.654903 12.617885 12.535420 48 H 9.716658 8.764534 4.630725 10.951174 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793630 8.843794 0.000000 24 C 7.841105 2.537992 9.782998 0.000000 25 C 2.091132 7.715571 5.337633 8.014510 0.000000 26 C 8.966712 3.031834 11.090275 1.400496 9.217627 27 C 7.909612 3.763453 9.720914 1.400251 7.721158 28 C 9.996818 4.411925 12.188685 2.421671 10.036214 29 C 9.057088 4.946484 10.951186 2.421943 8.676004 30 C 10.038505 5.208141 12.127061 2.794186 9.791591 31 C 11.270317 6.619392 13.398725 4.229411 10.871921 32 H 4.832637 4.221260 4.845955 5.693921 5.970424 33 H 3.239206 3.840999 6.110762 4.615190 3.884416 34 H 2.644659 4.517345 5.147157 5.954832 4.136157 35 H 6.343092 4.880189 5.736299 4.917820 6.513315 36 H 6.020116 5.791846 4.338279 6.412953 6.495574 37 H 6.910565 4.657279 5.956007 5.393524 7.551896 38 H 3.705137 5.655962 5.087985 5.587571 3.185212 39 H 4.597557 7.261059 3.369265 7.389154 4.185264 40 H 4.720486 8.515655 2.161347 9.973183 6.024604 41 H 5.585760 9.420157 2.144185 9.811628 5.311002 42 H 1.080328 6.933968 4.875636 8.211469 3.150494 43 H 7.625569 1.079879 9.813993 2.942750 8.520090 44 H 3.135364 8.552942 5.900869 8.604910 1.080400 45 H 9.182677 2.744868 11.344052 2.162148 9.658366 46 H 7.219853 4.025233 8.806453 2.146489 6.912314 47 H 10.897031 5.075220 13.184308 3.404368 10.998786 48 H 9.324365 5.884770 11.092361 3.404938 8.705269 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148838 8.073793 7.527302 8.390853 33 H 5.755559 4.825334 6.829795 6.063726 6.962638 34 H 7.021072 6.359754 8.228108 7.669697 8.514550 35 H 6.211719 4.761102 7.162920 5.941631 7.047801 36 H 7.669630 6.422083 8.738478 7.660675 8.735797 37 H 6.492793 5.654275 7.607128 6.900913 7.786355 38 H 6.947044 5.176097 7.788347 6.252161 7.487603 39 H 8.782182 6.970315 9.663048 8.043110 9.335719 40 H 11.150577 10.206533 12.381121 11.534250 12.557960 41 H 11.193362 9.448709 12.122123 10.523923 11.818891 42 H 9.268753 8.446053 10.381096 9.651188 10.555526 43 H 2.929756 4.299345 4.258231 5.300098 5.283162 44 H 9.811743 8.161042 10.523031 8.996747 10.151538 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276910 3.312134 0.000000 34 H 9.878787 2.593866 1.778320 0.000000 35 H 8.297152 3.058463 4.282391 4.730454 0.000000 36 H 10.023450 2.492838 4.743553 4.531051 1.775913 37 H 9.105272 2.474572 4.897819 4.856647 1.774434 38 H 8.654469 4.034882 2.571811 3.478964 3.480638 39 H 10.486107 4.305556 4.508530 4.617704 3.518805 40 H 13.917332 4.512079 6.141394 4.678338 6.463634 41 H 12.964241 5.796000 6.571738 6.158345 5.545980 42 H 11.835607 4.756174 3.632454 2.540781 6.741901 43 H 6.623131 5.156665 4.671501 5.291630 5.938290 44 H 11.136659 6.907492 4.774631 5.187816 7.120301 45 H 4.583694 6.828591 6.010771 7.074251 6.644151 46 H 4.597578 5.588911 4.280103 5.824702 3.959193 47 H 2.675652 8.947837 7.744593 9.086277 8.163105 48 H 2.675797 8.059330 6.514306 8.172733 6.186835 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815210 0.000000 39 H 3.149865 4.689404 2.394783 0.000000 40 H 4.973089 6.181361 6.023018 4.948314 0.000000 41 H 4.518753 6.285513 4.734763 2.494155 4.297952 42 H 6.246255 7.042848 4.522385 5.255265 4.317022 43 H 6.830493 5.623949 6.644447 8.318933 9.355289 44 H 7.183227 8.308082 3.709123 4.560075 6.823409 45 H 7.949800 6.655622 7.499291 9.293992 11.201519 46 H 5.630155 5.099371 4.217374 5.943336 9.439493 47 H 9.706585 8.493260 8.834696 10.723940 13.291023 48 H 7.930857 7.348460 6.307352 8.008319 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043225 0.000000 43 H 10.463365 7.604934 0.000000 44 H 5.541754 4.166382 9.360444 0.000000 45 H 11.636932 9.362784 2.295611 10.334191 0.000000 46 H 8.425470 7.825537 4.765764 7.322176 4.294797 47 H 13.175196 11.234716 4.715173 11.495827 2.455001 48 H 10.459458 10.012079 6.316027 8.902784 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627304 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 3103.0277726335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856525427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000002 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000506 -0.000003364 -0.000002212 2 9 0.000000366 -0.000002209 -0.000000365 3 9 -0.000000346 0.000001958 0.000000416 4 8 -0.000000263 0.000001505 0.000000513 5 7 0.000000241 -0.000000886 0.000003379 6 7 -0.000000031 -0.000000387 -0.000001555 7 7 -0.000000105 0.000000777 0.000004077 8 7 0.000000344 -0.000000780 0.000005411 9 7 -0.000000387 0.000001858 -0.000000487 10 6 0.000000037 0.000000230 0.000000204 11 6 0.000000074 -0.000000467 -0.000001712 12 6 0.000000302 -0.000001359 0.000001483 13 6 -0.000000062 0.000000586 0.000000222 14 6 -0.000000267 0.000001134 -0.000002977 15 6 0.000000165 -0.000001086 -0.000001860 16 6 0.000000130 -0.000000527 -0.000000056 17 6 -0.000000452 0.000002339 0.000000459 18 6 0.000000257 -0.000001454 -0.000001723 19 6 -0.000000108 -0.000000173 -0.000000107 20 6 -0.000000433 0.000002780 0.000000642 21 6 0.000000253 -0.000001690 0.000004040 22 6 0.000000488 -0.000003161 -0.000002070 23 6 -0.000000189 0.000001468 0.000000462 24 6 0.000000107 -0.000000779 -0.000001496 25 6 -0.000000021 0.000000627 0.000005260 26 6 0.000000224 -0.000001684 -0.000001961 27 6 -0.000000175 0.000000835 -0.000000730 28 6 0.000000140 -0.000001023 -0.000001719 29 6 -0.000000269 0.000001567 -0.000000509 30 6 -0.000000158 0.000000579 -0.000000938 31 6 -0.000000125 0.000001373 -0.000000741 32 1 0.000000186 -0.000001358 -0.000002095 33 1 0.000000325 -0.000001469 0.000001573 34 1 0.000000431 -0.000002469 0.000001013 35 1 -0.000000415 0.000002115 -0.000002650 36 1 -0.000000353 0.000001690 -0.000002987 37 1 -0.000000202 0.000000672 -0.000004324 38 1 -0.000000289 0.000001759 0.000001860 39 1 -0.000000498 0.000003333 0.000000787 40 1 0.000000214 -0.000001154 -0.000000202 41 1 -0.000000681 0.000004101 0.000000894 42 1 0.000000533 -0.000002813 0.000003624 43 1 0.000000684 -0.000004267 -0.000002254 44 1 -0.000000141 0.000001604 0.000006391 45 1 0.000000459 -0.000002988 -0.000002514 46 1 -0.000000295 0.000001599 -0.000000438 47 1 0.000000266 -0.000001767 -0.000002050 48 1 -0.000000472 0.000002826 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 Search for a local minimum. Step number 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= -5.96D-11 DEPred=-3.72D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00328 0.00341 0.00528 0.00572 Eigenvalues --- 0.00775 0.00935 0.01200 0.01390 0.01489 Eigenvalues --- 0.01703 0.01834 0.01918 0.02083 0.02101 Eigenvalues --- 0.02152 0.02160 0.02176 0.02192 0.02200 Eigenvalues --- 0.02210 0.02213 0.02216 0.02221 0.02248 Eigenvalues --- 0.02256 0.02276 0.02288 0.02310 0.02470 Eigenvalues --- 0.02505 0.02520 0.02730 0.03310 0.03881 Eigenvalues --- 0.04921 0.05139 0.05357 0.05574 0.05613 Eigenvalues --- 0.05692 0.05960 0.06513 0.06585 0.06972 Eigenvalues --- 0.07600 0.08334 0.08404 0.09313 0.12562 Eigenvalues --- 0.14691 0.15259 0.15646 0.15922 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16035 0.16063 0.16210 0.16314 0.17187 Eigenvalues --- 0.17389 0.19291 0.19966 0.21948 0.22268 Eigenvalues --- 0.22734 0.22994 0.23335 0.23853 0.24003 Eigenvalues --- 0.24145 0.24725 0.24768 0.24982 0.25048 Eigenvalues --- 0.25220 0.25419 0.25862 0.26586 0.27321 Eigenvalues --- 0.28053 0.28919 0.29426 0.30530 0.31836 Eigenvalues --- 0.32412 0.32854 0.33603 0.34513 0.34533 Eigenvalues --- 0.34566 0.34653 0.34763 0.34869 0.35060 Eigenvalues --- 0.35438 0.35489 0.35518 0.35565 0.35644 Eigenvalues --- 0.35728 0.35739 0.36010 0.36087 0.36249 Eigenvalues --- 0.36428 0.40401 0.41427 0.41986 0.42700 Eigenvalues --- 0.43132 0.43481 0.44431 0.45653 0.46315 Eigenvalues --- 0.46547 0.46818 0.47475 0.47666 0.47767 Eigenvalues --- 0.47969 0.48906 0.49498 0.49966 0.51915 Eigenvalues --- 0.52742 0.53691 0.54746 0.56352 0.61159 Eigenvalues --- 0.64981 0.66029 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.61078517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71143194D-03 Quartic linear search produced a step of -0.10274. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 -0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 -0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 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0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.456000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702643 2.596023 2 9 0 -3.549735 -0.996910 1.767333 3 9 0 -6.992073 -0.956240 -1.398015 4 8 0 -0.814859 0.235594 -1.266437 5 7 0 -2.117990 2.018922 0.700402 6 7 0 1.555444 -1.053178 0.250008 7 7 0 -1.848172 2.725551 -0.421945 8 7 0 -3.657548 3.572043 0.623984 9 7 0 8.632062 0.992273 -1.669880 10 6 0 -1.513917 -0.222738 -0.135145 11 6 0 -0.878890 -1.581462 0.288208 12 6 0 -1.366030 0.817230 1.003258 13 6 0 -2.998720 -0.432973 -0.467663 14 6 0 -0.818770 -2.562056 -0.887490 15 6 0 0.489167 -1.409256 0.897562 16 6 0 -3.943087 -0.804513 0.487837 17 6 0 -3.470896 -0.248772 -1.767166 18 6 0 2.658561 -0.984797 1.075106 19 6 0 -5.286273 -0.986578 0.208992 20 6 0 -4.810136 -0.420915 -2.100102 21 6 0 -3.202399 2.529639 1.300662 22 6 0 2.416980 -1.301284 2.383376 23 6 0 -5.695607 -0.786906 -1.100022 24 6 0 3.953517 -0.574080 0.498797 25 6 0 -2.798463 3.644443 -0.421802 26 6 0 5.151761 -0.726339 1.207611 27 6 0 3.989663 -0.016988 -0.785354 28 6 0 6.357024 -0.323127 0.655851 29 6 0 5.189567 0.387724 -1.348613 30 6 0 6.378882 0.237074 -0.626863 31 6 0 7.624964 0.654461 -1.203872 32 1 0 -1.530685 -1.998297 1.060820 33 1 0 -0.311712 1.081040 1.105851 34 1 0 -1.733439 0.429170 1.952126 35 1 0 -0.159695 -2.178720 -1.667188 36 1 0 -1.814753 -2.714482 -1.309967 37 1 0 -0.436477 -3.527465 -0.547861 38 1 0 -1.011857 1.182590 -1.366741 39 1 0 -2.757877 0.030824 -2.532853 40 1 0 -5.983273 -1.271803 0.986493 41 1 0 -5.164118 -0.275495 -3.113355 42 1 0 -3.611522 2.120423 2.212949 43 1 0 3.101841 -1.308159 3.218276 44 1 0 -2.866368 4.390502 -1.200294 45 1 0 5.152429 -1.174187 2.195078 46 1 0 3.063242 0.096725 -1.335555 47 1 0 7.280166 -0.445785 1.210603 48 1 0 5.209115 0.820738 -2.342252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754638 4.676620 0.000000 4 O 4.600391 4.266424 6.292515 0.000000 5 N 5.073555 3.504779 6.083718 2.957510 0.000000 6 N 2.560130 5.326189 8.705483 3.094976 4.809861 7 N 5.960950 4.641656 6.400626 2.825029 1.353436 8 N 7.158809 4.711073 5.976026 4.773517 2.188211 9 N 9.348243 12.812784 15.747514 9.485760 11.056032 10 C 3.851197 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662994 2.939980 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855144 14 C 3.920974 4.117758 6.399136 2.823201 5.019435 15 C 1.745161 4.152019 7.838613 3.014782 4.311443 16 C 5.233941 1.352351 3.588283 3.734315 3.368672 17 C 6.250861 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246780 9.962524 4.363121 5.654924 19 C 6.542092 2.333259 2.343746 4.864580 4.394602 20 C 7.399411 4.108216 2.353794 4.133792 4.587295 21 C 5.942308 3.574209 5.813419 4.189628 1.340555 22 C 1.715644 6.006150 10.146342 5.111548 5.867037 23 C 7.497143 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621467 11.115300 5.148693 6.605112 25 C 7.097848 5.186413 6.301241 4.033404 2.089188 26 C 4.705954 8.723676 12.422353 6.530451 7.787362 27 C 4.968841 8.019911 11.038844 4.835150 6.607255 28 C 6.079921 9.991659 13.521006 7.446024 8.792784 29 C 6.287148 9.380924 12.255653 6.006915 7.762709 30 C 6.759633 10.287484 13.446230 7.222117 8.782565 31 C 8.190716 11.680282 14.706795 8.450443 10.020637 32 H 2.775464 2.361884 6.079351 3.304361 4.075889 33 H 3.335199 3.903873 7.419372 2.568207 2.075247 34 H 3.345028 2.316632 6.387178 3.352672 2.059612 35 H 4.387728 4.968398 6.946100 2.533526 5.201980 36 H 4.787806 3.928103 5.468437 3.115226 5.151567 37 H 3.827749 4.632084 7.092940 3.849694 5.928579 38 H 5.213118 4.584044 6.351264 0.972456 2.489188 39 H 6.457841 4.491645 4.493392 2.328316 3.849146 40 H 6.948553 2.570484 2.608282 5.836132 5.084401 41 H 8.352196 5.191126 2.597541 4.752723 5.393328 42 H 5.821952 3.149628 5.825208 4.845621 2.128084 43 H 2.452566 6.815099 11.105003 6.151127 6.682499 44 H 8.044098 6.188539 6.756345 4.634256 3.130033 45 H 4.439710 8.714473 12.666757 7.041171 8.080160 46 H 4.897774 7.386163 10.110489 3.881202 5.889407 47 H 6.780734 10.858197 14.517653 8.492905 9.729359 48 H 7.108158 9.844286 12.366010 6.147197 8.023705 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612381 10.695648 12.765247 0.000000 10 C 3.202960 2.981005 4.424002 10.333081 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549764 2.430094 3.603318 10.350756 1.548989 13 C 4.651894 3.361864 4.203083 11.779293 1.536036 14 C 3.034388 5.406958 6.926066 10.127369 2.553754 15 C 1.297330 4.929593 6.487175 8.869376 2.546891 16 C 5.509287 4.204489 4.387974 12.884818 2.574380 17 C 5.475414 3.645471 4.511216 12.166810 2.548321 18 C 1.379249 6.026482 7.801380 6.864872 4.410784 19 C 6.842164 5.098875 4.858600 14.183301 3.864265 20 C 6.814938 4.635698 4.969187 13.523124 3.842575 21 C 6.047935 2.199929 1.323503 12.298052 3.533849 22 C 2.314101 6.502058 7.984026 7.766371 4.791468 23 C 7.380462 5.253560 5.111391 14.448955 4.328487 24 C 2.458085 6.737576 8.668006 5.389378 5.515266 25 C 6.440146 1.321899 1.355336 11.800365 4.085012 26 C 3.735950 7.973084 9.819402 4.831778 6.818202 27 C 2.840966 6.460178 8.564299 4.832479 5.545674 28 C 4.873690 8.819373 10.745465 3.509287 7.911225 29 C 4.223581 7.473548 9.607418 3.509909 6.839728 30 C 5.069438 8.597612 10.649721 2.595193 7.921458 31 C 6.470616 9.728367 11.796119 1.159968 9.242879 32 H 3.327891 4.961263 5.978550 10.939911 2.140846 33 H 2.962031 2.720163 4.199037 9.365023 2.164534 34 H 3.988899 3.304957 3.917117 10.994527 2.197697 35 H 2.807879 5.334178 7.110255 9.346132 2.829653 36 H 4.068376 5.512137 6.830553 11.090785 2.771190 37 H 3.275126 6.411626 7.883625 10.194379 3.500348 38 H 3.768763 1.993186 4.083154 9.650559 1.934901 39 H 5.246343 3.541899 4.828588 11.462975 2.713067 40 H 7.577761 5.921283 5.385467 15.026322 4.725859 41 H 7.554437 5.219719 5.571446 13.929302 4.711314 42 H 6.373573 3.227732 2.152703 12.893969 3.924780 43 H 3.356631 7.350147 8.731327 7.731067 5.807650 44 H 7.161665 2.101098 2.150310 11.999265 4.923988 45 H 4.090995 8.430017 10.129695 5.633764 7.125683 46 H 2.471788 5.645121 7.815794 5.650269 4.742723 47 H 5.836447 9.800467 11.667076 3.491821 8.899252 48 H 4.855994 7.557856 9.746073 3.492574 7.152574 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075944 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088192 1.393861 3.839510 4.492044 17 C 3.566388 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410192 5.889777 4.293176 2.217647 19 C 4.448054 4.387811 2.448925 4.862405 5.831680 20 C 4.744005 4.798511 2.438489 4.688914 6.168097 21 C 4.829586 2.528447 3.456230 6.032831 5.413413 22 C 3.915481 4.550164 6.181602 4.770555 2.436343 23 C 5.075358 5.073684 2.792551 5.194214 6.529095 24 C 4.940781 5.521576 7.020510 5.352436 3.585841 25 C 5.612393 3.475025 4.082589 6.531208 6.171638 26 C 6.159975 6.701192 8.326041 6.588365 4.722530 27 C 5.225220 5.707758 7.007958 5.441400 4.126026 28 C 7.353708 7.814517 9.423604 7.673769 5.972424 29 C 6.586580 6.977939 8.276332 6.709244 5.510735 30 C 7.537883 7.935839 9.402858 7.727176 6.302620 31 C 8.918587 9.259368 10.704541 9.041169 7.719751 32 H 1.093397 2.820924 2.634696 2.149548 2.110313 33 H 2.842384 1.091653 3.462397 4.183619 2.624189 34 H 2.746182 1.089004 2.863495 4.224627 3.071139 35 H 2.167379 4.190733 3.542112 1.090530 2.755184 36 H 2.171114 4.245627 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726330 38 H 3.224363 2.424009 2.714040 3.780124 3.754705 39 H 3.753457 3.880690 2.130287 3.631857 4.938104 40 H 5.161222 5.067866 3.424289 5.643461 6.474510 41 H 5.624888 5.706665 3.422489 5.391186 7.023710 42 H 4.987571 2.864246 3.752471 6.271985 5.568172 43 H 4.950375 5.420835 7.181152 5.813842 3.495998 44 H 6.467616 4.458131 4.880593 7.254555 7.021240 45 H 6.338677 6.919283 8.607021 6.861750 4.846113 46 H 4.581846 5.060397 6.146641 4.726510 3.725674 47 H 8.289196 8.740418 10.415001 8.629795 6.866144 48 H 7.053629 7.377329 8.512017 7.063641 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796359 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510822 4.147677 6.837616 4.230609 4.780772 22 C 6.655096 7.280239 1.367515 8.010437 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899973 7.769320 1.475714 9.253532 9.142174 25 C 4.683035 4.173643 7.310931 5.294663 4.836389 26 C 9.123621 9.133871 2.510061 10.488924 10.501126 27 C 8.072777 7.528455 2.483908 9.379329 8.906637 28 C 10.312723 10.122478 3.780504 11.670742 11.502622 29 C 9.391451 8.693903 3.763538 10.679797 10.060452 30 C 10.434103 9.927460 4.269713 11.758903 11.304756 31 C 11.781778 11.146805 5.704916 13.091571 12.513648 32 H 2.751929 3.850034 4.310124 3.981661 4.820203 33 H 4.138132 4.472480 3.618169 5.461287 5.724493 34 H 2.923809 4.160709 4.696608 4.203033 5.158416 35 H 4.565811 3.833895 4.109524 5.587759 4.990380 36 H 3.377852 3.005256 5.356390 4.164653 3.854488 37 H 4.558887 4.630792 4.321857 5.527156 5.584711 38 H 3.997518 2.873328 4.912448 5.045677 4.187597 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411921 4.634025 7.088796 4.058829 5.147571 43 H 7.572316 8.317320 2.212293 8.917379 9.574535 44 H 5.567522 4.712714 8.037171 6.062592 5.266653 45 H 9.261735 9.535067 2.740362 10.627616 10.875140 46 H 7.295590 6.557486 2.672964 8.559997 7.927330 47 H 11.252221 11.157566 4.654904 12.617887 12.535421 48 H 9.716668 8.764540 4.630725 10.951182 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793624 8.843795 0.000000 24 C 7.841122 2.537993 9.783001 0.000000 25 C 2.091132 7.715575 5.337628 8.014530 0.000000 26 C 8.966719 3.031833 11.090277 1.400496 9.217635 27 C 7.909648 3.763456 9.720918 1.400251 7.721199 28 C 9.996831 4.411925 12.188687 2.421671 10.036230 29 C 9.057127 4.946486 10.951190 2.421943 8.676050 30 C 10.038533 5.208142 12.127064 2.794186 9.791623 31 C 11.270350 6.619394 13.398729 4.229411 10.871958 32 H 4.832634 4.221261 4.845955 5.693921 5.970422 33 H 3.239207 3.841003 6.110762 4.615205 3.884417 34 H 2.644658 4.517348 5.147156 5.954842 4.136157 35 H 6.343092 4.880186 5.736301 4.917812 6.513318 36 H 6.020112 5.791846 4.338278 6.412947 6.495572 37 H 6.910562 4.657280 5.956005 5.393517 7.551897 38 H 3.705138 5.655965 5.087982 5.587581 3.185214 39 H 4.597554 7.261058 3.369265 7.389156 4.185263 40 H 4.720479 8.515656 2.161347 9.973187 6.024598 41 H 5.585755 9.420157 2.144185 9.811629 5.310998 42 H 1.080328 6.933973 4.875628 8.211485 3.150495 43 H 7.625574 1.079879 9.813994 2.942752 8.520096 44 H 3.135364 8.552946 5.900865 8.604930 1.080400 45 H 9.182672 2.744865 11.344053 2.162148 9.658361 46 H 7.219900 4.025237 8.806458 2.146489 6.912368 47 H 10.897038 5.075219 13.184310 3.404368 10.998795 48 H 9.324416 5.884773 11.092367 3.404938 8.705329 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755564 4.825365 6.829805 6.063757 6.962659 34 H 7.021075 6.359776 8.228115 7.669720 8.514566 35 H 6.211718 4.761081 7.162915 5.941610 7.047788 36 H 7.669631 6.422067 8.738476 7.660657 8.735786 37 H 6.492796 5.654253 7.607126 6.900890 7.786342 38 H 6.947049 5.176119 7.788355 6.252184 7.487619 39 H 8.782184 6.970318 9.663050 8.043113 9.335721 40 H 11.150579 10.206540 12.381124 11.534258 12.557965 41 H 11.193363 9.448711 12.122125 10.523924 11.818893 42 H 9.268760 8.446086 10.381109 9.651225 10.555554 43 H 2.929754 4.299349 4.258231 5.300103 5.283165 44 H 9.811752 8.161085 10.523048 8.996795 10.151573 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312134 0.000000 34 H 9.878805 2.593864 1.778320 0.000000 35 H 8.297138 3.058463 4.282393 4.730454 0.000000 36 H 10.023437 2.492839 4.743553 4.531049 1.775913 37 H 9.105257 2.474571 4.897821 4.856646 1.774434 38 H 8.654486 4.034882 2.571814 3.478965 3.480640 39 H 10.486110 4.305557 4.508530 4.617703 3.518808 40 H 13.917338 4.512079 6.141394 4.678338 6.463635 41 H 12.964242 5.796000 6.571737 6.158344 5.545982 42 H 11.835639 4.756169 3.632455 2.540780 6.741900 43 H 6.623135 5.156666 4.671505 5.291633 5.938286 44 H 11.136699 6.907491 4.774632 5.187816 7.120306 45 H 4.583693 6.828594 6.010765 7.074246 6.644158 46 H 4.597578 5.588907 4.280146 5.824732 3.959160 47 H 2.675653 8.947839 7.744597 9.086280 8.163104 48 H 2.675797 8.059327 6.514346 8.172763 6.186806 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815210 0.000000 39 H 3.149863 4.689404 2.394779 0.000000 40 H 4.973088 6.181358 6.023017 4.948314 0.000000 41 H 4.518751 6.285512 4.734759 2.494156 4.297952 42 H 6.246249 7.042843 4.522385 5.255261 4.317012 43 H 6.830492 5.623949 6.644450 8.318933 9.355291 44 H 7.183225 8.308083 3.709126 4.560074 6.823404 45 H 7.949809 6.655637 7.499291 9.293993 11.201520 46 H 5.630130 5.099338 4.217405 5.943340 9.439502 47 H 9.706586 8.493264 8.834702 10.723942 13.291025 48 H 7.930832 7.348429 6.307380 8.008323 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043219 0.000000 43 H 10.463366 7.604940 0.000000 44 H 5.541750 4.166382 9.360450 0.000000 45 H 11.636934 9.362778 2.295603 10.334187 0.000000 46 H 8.425472 7.825581 4.765770 7.322232 4.294797 47 H 13.175197 11.234723 4.715171 11.495836 2.455000 48 H 10.459459 10.012127 6.316033 8.902848 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0273619494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852418550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3193. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3539 3005. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1775. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003345 -0.000002239 2 9 0.000000357 -0.000002208 -0.000000378 3 9 -0.000000366 0.000001927 0.000000390 4 8 -0.000000250 0.000001656 0.000000602 5 7 0.000000361 -0.000000749 0.000003186 6 7 0.000000028 -0.000000433 -0.000001631 7 7 -0.000000127 0.000000418 0.000004098 8 7 0.000000175 -0.000000609 0.000005526 9 7 -0.000000224 0.000001961 -0.000000533 10 6 -0.000000102 0.000000161 0.000000200 11 6 0.000000034 -0.000000362 -0.000001729 12 6 0.000000145 -0.000001267 0.000001414 13 6 -0.000000173 0.000000585 0.000000288 14 6 -0.000000272 0.000001133 -0.000002980 15 6 0.000000154 -0.000001248 -0.000001798 16 6 0.000000166 -0.000000567 -0.000000177 17 6 -0.000000418 0.000002333 0.000000557 18 6 0.000000259 -0.000001460 -0.000001648 19 6 0.000000010 -0.000000157 0.000000016 20 6 -0.000000419 0.000002793 0.000000597 21 6 0.000000396 -0.000001783 0.000003968 22 6 0.000000476 -0.000003189 -0.000002119 23 6 -0.000000224 0.000001555 0.000000388 24 6 0.000000069 -0.000000773 -0.000001495 25 6 0.000000106 0.000000589 0.000005363 26 6 0.000000291 -0.000001765 -0.000001935 27 6 -0.000000133 0.000000919 -0.000000801 28 6 0.000000197 -0.000000999 -0.000001865 29 6 -0.000000166 0.000001615 -0.000000457 30 6 -0.000000007 0.000000650 -0.000000993 31 6 -0.000000597 0.000001170 -0.000000562 32 1 0.000000227 -0.000001348 -0.000002100 33 1 0.000000253 -0.000001465 0.000001525 34 1 0.000000483 -0.000002476 0.000001075 35 1 -0.000000421 0.000002111 -0.000002660 36 1 -0.000000344 0.000001687 -0.000002962 37 1 -0.000000187 0.000000684 -0.000004315 38 1 -0.000000209 0.000001752 0.000001882 39 1 -0.000000565 0.000003255 0.000000756 40 1 0.000000192 -0.000001133 -0.000000196 41 1 -0.000000681 0.000004082 0.000000889 42 1 0.000000563 -0.000002755 0.000003661 43 1 0.000000679 -0.000004227 -0.000002243 44 1 -0.000000167 0.000001596 0.000006365 45 1 0.000000458 -0.000003026 -0.000002530 46 1 -0.000000290 0.000001642 -0.000000420 47 1 0.000000230 -0.000001806 -0.000002054 48 1 -0.000000509 0.000002876 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000068 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= 3.27D-11 DEPred=-6.46D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00327 0.00380 0.00484 0.00622 Eigenvalues --- 0.00789 0.00948 0.01194 0.01395 0.01499 Eigenvalues --- 0.01712 0.01851 0.01916 0.02088 0.02101 Eigenvalues --- 0.02151 0.02159 0.02172 0.02192 0.02203 Eigenvalues --- 0.02210 0.02215 0.02217 0.02233 0.02249 Eigenvalues --- 0.02258 0.02276 0.02288 0.02311 0.02468 Eigenvalues --- 0.02506 0.02524 0.02730 0.03401 0.03890 Eigenvalues --- 0.04929 0.05129 0.05378 0.05578 0.05614 Eigenvalues --- 0.05693 0.06008 0.06522 0.06597 0.06929 Eigenvalues --- 0.07602 0.08345 0.08379 0.09322 0.12524 Eigenvalues --- 0.14784 0.15248 0.15664 0.15928 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16017 Eigenvalues --- 0.16041 0.16065 0.16201 0.16343 0.17202 Eigenvalues --- 0.17384 0.19316 0.20084 0.21960 0.22296 Eigenvalues --- 0.22768 0.23074 0.23408 0.23888 0.24018 Eigenvalues --- 0.24155 0.24741 0.24816 0.24969 0.25051 Eigenvalues --- 0.25227 0.25450 0.25881 0.26556 0.27382 Eigenvalues --- 0.28094 0.28930 0.29432 0.30495 0.31853 Eigenvalues --- 0.32479 0.32728 0.33584 0.34514 0.34533 Eigenvalues --- 0.34560 0.34662 0.34703 0.34860 0.35074 Eigenvalues --- 0.35421 0.35490 0.35516 0.35572 0.35651 Eigenvalues --- 0.35732 0.35745 0.36010 0.36084 0.36238 Eigenvalues --- 0.36395 0.40237 0.41480 0.42002 0.42690 Eigenvalues --- 0.43164 0.43481 0.44629 0.45820 0.46490 Eigenvalues --- 0.46588 0.46837 0.47481 0.47668 0.47812 Eigenvalues --- 0.47936 0.49039 0.49548 0.50083 0.51843 Eigenvalues --- 0.52730 0.53708 0.54791 0.56368 0.61073 Eigenvalues --- 0.64907 0.65962 1.28661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.26939536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18330 0.81670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.919295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702640 2.596029 2 9 0 -3.549737 -0.996916 1.767334 3 9 0 -6.992071 -0.956242 -1.398019 4 8 0 -0.814857 0.235590 -1.266432 5 7 0 -2.117988 2.018924 0.700398 6 7 0 1.555444 -1.053178 0.250011 7 7 0 -1.848156 2.725555 -0.421944 8 7 0 -3.657550 3.572041 0.623959 9 7 0 8.632057 0.992281 -1.669884 10 6 0 -1.513918 -0.222740 -0.135140 11 6 0 -0.878891 -1.581462 0.288217 12 6 0 -1.366032 0.817231 1.003261 13 6 0 -2.998720 -0.432975 -0.467660 14 6 0 -0.818774 -2.562061 -0.887477 15 6 0 0.489167 -1.409255 0.897568 16 6 0 -3.943088 -0.804518 0.487837 17 6 0 -3.470894 -0.248771 -1.767164 18 6 0 2.658562 -0.984797 1.075107 19 6 0 -5.286273 -0.986582 0.208990 20 6 0 -4.810133 -0.420914 -2.100102 21 6 0 -3.202408 2.529637 1.300642 22 6 0 2.416984 -1.301282 2.383378 23 6 0 -5.695605 -0.786907 -1.100023 24 6 0 3.953517 -0.574080 0.498797 25 6 0 -2.798450 3.644444 -0.421815 26 6 0 5.151765 -0.726364 1.207598 27 6 0 3.989657 -0.016961 -0.785343 28 6 0 6.357027 -0.323150 0.655837 29 6 0 5.189560 0.387752 -1.348603 30 6 0 6.378879 0.237078 -0.626866 31 6 0 7.624960 0.654467 -1.203875 32 1 0 -1.530684 -1.998293 1.060832 33 1 0 -0.311714 1.081039 1.105857 34 1 0 -1.733446 0.429174 1.952128 35 1 0 -0.159703 -2.178727 -1.667179 36 1 0 -1.814758 -2.714491 -1.309949 37 1 0 -0.436477 -3.527468 -0.547846 38 1 0 -1.011848 1.182587 -1.366734 39 1 0 -2.757874 0.030828 -2.532849 40 1 0 -5.983274 -1.271809 0.986490 41 1 0 -5.164115 -0.275492 -3.113354 42 1 0 -3.611543 2.120420 2.212924 43 1 0 3.101846 -1.308155 3.218277 44 1 0 -2.866345 4.390504 -1.200307 45 1 0 5.152436 -1.174233 2.195055 46 1 0 3.063232 0.096770 -1.335535 47 1 0 7.280172 -0.445827 1.210579 48 1 0 5.209103 0.820787 -2.342233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600389 4.266424 6.292515 0.000000 5 N 5.073558 3.504789 6.083721 2.957508 0.000000 6 N 2.560131 5.326190 8.705481 3.094971 4.809860 7 N 5.960947 4.641671 6.400642 2.825030 1.353436 8 N 7.158817 4.711082 5.976016 4.773509 2.188211 9 N 9.348242 12.812785 15.747508 9.485754 11.056025 10 C 3.851198 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662997 2.939983 6.368961 2.406992 1.449562 13 C 5.014523 2.369989 4.133549 2.419560 2.855146 14 C 3.920973 4.117749 6.399133 2.823203 5.019435 15 C 1.745161 4.152019 7.838614 3.014779 4.311443 16 C 5.233946 1.352351 3.588283 3.734315 3.368678 17 C 6.250864 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246783 9.962524 4.363117 5.654924 19 C 6.542097 2.333259 2.343746 4.864580 4.394608 20 C 7.399415 4.108215 2.353794 4.133792 4.587293 21 C 5.942318 3.574215 5.813404 4.189621 1.340555 22 C 1.715644 6.006156 10.146346 5.111545 5.867040 23 C 7.497148 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621469 11.115298 5.148688 6.605110 25 C 7.097849 5.186427 6.301249 4.033399 2.089188 26 C 4.705954 8.723683 12.422353 6.530449 7.787372 27 C 4.968840 8.019909 11.038839 4.835141 6.607237 28 C 6.079921 9.991665 13.521004 7.446021 8.792791 29 C 6.287147 9.380921 12.255648 6.006907 7.762692 30 C 6.759632 10.287485 13.446226 7.222111 8.782559 31 C 8.190715 11.680283 14.706790 8.450437 10.020631 32 H 2.775463 2.361880 6.079356 3.304361 4.075889 33 H 3.335197 3.903875 7.419372 2.568209 2.075247 34 H 3.345037 2.316635 6.387175 3.352672 2.059612 35 H 4.387729 4.968389 6.946090 2.533525 5.201978 36 H 4.787803 3.928089 5.468434 3.115232 5.151569 37 H 3.827745 4.632077 7.092941 3.849694 5.928580 38 H 5.213112 4.584048 6.351271 0.972456 2.489185 39 H 6.457843 4.491645 4.493392 2.328316 3.849139 40 H 6.948558 2.570483 2.608283 5.836132 5.084408 41 H 8.352200 5.191126 2.597541 4.752722 5.393324 42 H 5.821968 3.149627 5.825180 4.845612 2.128084 43 H 2.452567 6.815106 11.105008 6.151124 6.682502 44 H 8.044097 6.188555 6.756360 4.634252 3.130034 45 H 4.439711 8.714482 12.666758 7.041170 8.080180 46 H 4.897772 7.386156 10.110483 3.881188 5.889375 47 H 6.780734 10.858205 14.517653 8.492904 9.729373 48 H 7.108157 9.844281 12.366003 6.147186 8.023678 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695628 12.765238 0.000000 10 C 3.202959 2.981009 4.423997 10.333078 0.000000 11 C 2.491290 4.471487 5.864491 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350755 1.548989 13 C 4.651893 3.361874 4.203075 11.779290 1.536036 14 C 3.034389 5.406961 6.926059 10.127374 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509286 4.204504 4.387975 12.884817 2.574380 17 C 5.475412 3.645478 4.511199 12.166803 2.548321 18 C 1.379249 6.026473 7.801382 6.864871 4.410784 19 C 6.842164 5.098891 4.858599 14.183299 3.864265 20 C 6.814936 4.635708 4.969169 13.523117 3.842575 21 C 6.047937 2.199929 1.323503 12.298051 3.533843 22 C 2.314101 6.502051 7.984034 7.766370 4.791469 23 C 7.380461 5.253575 5.111381 14.448950 4.328487 24 C 2.458086 6.737563 8.668005 5.389378 5.515265 25 C 6.440139 1.321899 1.355336 11.800345 4.085011 26 C 3.735948 7.973083 9.819417 4.831777 6.818204 27 C 2.840968 6.460148 8.564277 4.832479 5.545669 28 C 4.873689 8.819367 10.745477 3.509287 7.911226 29 C 4.223583 7.473518 9.607395 3.509909 6.839723 30 C 5.069438 8.597593 10.649716 2.595193 7.921456 31 C 6.470616 9.728348 11.796112 1.159968 9.242877 32 H 3.327891 4.961266 5.978548 10.939911 2.140846 33 H 2.962032 2.720159 4.199039 9.365023 2.164534 34 H 3.988905 3.304957 3.917119 10.994531 2.197698 35 H 2.807883 5.334179 7.110244 9.346140 2.829651 36 H 4.068377 5.512147 6.830546 11.090791 2.771192 37 H 3.275124 6.411629 7.883620 10.194381 3.500348 38 H 3.768753 1.993185 4.083146 9.650545 1.934901 39 H 5.246340 3.541901 4.828565 11.462968 2.713067 40 H 7.577761 5.921301 5.385471 15.026321 4.725859 41 H 7.554435 5.219727 5.571423 13.929293 4.711314 42 H 6.373578 3.227732 2.152703 12.893977 3.924772 43 H 3.356631 7.350139 8.731336 7.731064 5.807651 44 H 7.161656 2.101098 2.150310 11.999236 4.923988 45 H 4.090991 8.430025 10.129724 5.633764 7.125687 46 H 2.471793 5.645077 7.815755 5.650269 4.742714 47 H 5.836444 9.800468 11.667097 3.491821 8.899255 48 H 4.855997 7.557814 9.746037 3.492574 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492045 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448053 4.387812 2.448925 4.862399 5.831681 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829583 2.528447 3.456219 6.032824 5.413415 22 C 3.915481 4.550168 6.181604 4.770554 2.436343 23 C 5.075359 5.073684 2.792551 5.194211 6.529096 24 C 4.940782 5.521579 7.020509 5.352437 3.585841 25 C 5.612392 3.475025 4.082592 6.531207 6.171635 26 C 6.159973 6.701203 8.326042 6.588358 4.722529 27 C 5.225223 5.707749 7.007953 5.441413 4.126027 28 C 7.353706 7.814526 9.423604 7.673764 5.972423 29 C 6.586583 6.977930 8.276327 6.709256 5.510736 30 C 7.537883 7.935839 9.402855 7.727180 6.302620 31 C 8.918587 9.259368 10.704538 9.041173 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863494 4.224627 3.071145 35 H 2.167379 4.190733 3.542106 1.090530 2.755185 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780127 3.754698 39 H 3.753461 3.880687 2.130287 3.631863 4.938105 40 H 5.161220 5.067868 3.424289 5.643453 6.474511 41 H 5.624891 5.706662 3.422489 5.391189 7.023711 42 H 4.987566 2.864246 3.752454 6.271975 5.568177 43 H 4.950375 5.420839 7.181154 5.813842 3.495998 44 H 6.467616 4.458131 4.880599 7.254555 7.021235 45 H 6.338672 6.919301 8.607024 6.861736 4.846110 46 H 4.581852 5.060377 6.146633 4.726533 3.725677 47 H 8.289193 8.740432 10.415002 8.629786 6.866143 48 H 7.053633 7.377313 8.512009 7.063659 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510818 4.147658 6.837622 4.230602 4.780752 22 C 6.655100 7.280240 1.367515 8.010441 8.550314 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899973 7.769317 1.475714 9.253532 9.142171 25 C 4.683046 4.173640 7.310925 5.294675 4.836389 26 C 9.123624 9.133869 2.510061 10.488926 10.501124 27 C 8.072774 7.528449 2.483908 9.379325 8.906631 28 C 10.312725 10.122475 3.780504 11.670743 11.502618 29 C 9.391447 8.693896 3.763537 10.679793 10.060445 30 C 10.434102 9.927455 4.269713 11.758902 11.304750 31 C 11.781777 11.146799 5.704916 13.091569 12.513642 32 H 2.751929 3.850040 4.310123 3.981663 4.820209 33 H 4.138133 4.472479 3.618171 5.461288 5.724492 34 H 2.923809 4.160706 4.696617 4.203032 5.158413 35 H 4.565802 3.833890 4.109528 5.587749 4.990374 36 H 3.377842 3.005263 5.356391 4.164644 3.854492 37 H 4.558883 4.630797 4.321854 5.527153 5.584715 38 H 3.997523 2.873333 4.912438 5.045683 4.187603 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411906 4.633999 7.088809 4.058809 5.147541 43 H 7.572321 8.317321 2.212292 8.917385 9.574537 44 H 5.567536 4.712715 8.037161 6.062609 5.266658 45 H 9.261740 9.535066 2.740361 10.627620 10.875139 46 H 7.295582 6.557478 2.672964 8.559991 7.927323 47 H 11.252225 11.157563 4.654903 12.617890 12.535419 48 H 9.716661 8.764532 4.630725 10.951175 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886641 0.000000 23 C 4.793609 8.843798 0.000000 24 C 7.841127 2.537992 9.782999 0.000000 25 C 2.091132 7.715573 5.337635 8.014520 0.000000 26 C 8.966739 3.031834 11.090276 1.400496 9.217639 27 C 7.909634 3.763453 9.720913 1.400251 7.721169 28 C 9.996848 4.411925 12.188686 2.421671 10.036229 29 C 9.057113 4.946484 10.951185 2.421943 8.676018 30 C 10.038535 5.208141 12.127060 2.794186 9.791606 31 C 11.270349 6.619393 13.398724 4.229411 10.871939 32 H 4.832631 4.221260 4.845959 5.693921 5.970424 33 H 3.239211 3.841004 6.110762 4.615207 3.884415 34 H 2.644660 4.517358 5.147154 5.954850 4.136157 35 H 6.343083 4.880188 5.736292 4.917816 6.513312 36 H 6.020102 5.791845 4.338274 6.412949 6.495575 37 H 6.910557 4.657276 5.956006 5.393516 7.551896 38 H 3.705131 5.655956 5.087989 5.587569 3.185209 39 H 4.597533 7.261058 3.369265 7.389151 4.185252 40 H 4.720476 8.515662 2.161347 9.973188 6.024614 41 H 5.585732 9.420158 2.144185 9.811625 5.310994 42 H 1.080328 6.933992 4.875601 8.211498 3.150495 43 H 7.625588 1.079879 9.813999 2.942751 8.520094 44 H 3.135364 8.552941 5.900878 8.604915 1.080400 45 H 9.182704 2.744869 11.344054 2.162148 9.658377 46 H 7.219870 4.025233 8.806451 2.146489 6.912322 47 H 10.897063 5.075220 13.184310 3.404368 10.998802 48 H 9.324389 5.884770 11.092359 3.404938 8.705283 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148838 8.073792 7.527302 8.390852 33 H 5.755577 4.825354 6.829815 6.063748 6.962660 34 H 7.021091 6.359772 8.228130 7.669717 8.514571 35 H 6.211714 4.761098 7.162914 5.941626 7.047795 36 H 7.669625 6.422080 8.738472 7.660671 8.735791 37 H 6.492783 5.654267 7.607116 6.900903 7.786343 38 H 6.947043 5.176097 7.788347 6.252164 7.487605 39 H 8.782179 6.970311 9.663045 8.043105 9.335715 40 H 11.150582 10.206536 12.381127 11.534254 12.557965 41 H 11.193360 9.448704 12.122120 10.523917 11.818886 42 H 9.268788 8.446079 10.381134 9.651219 10.555563 43 H 2.929757 4.299344 4.258232 5.300098 5.283163 44 H 9.811750 8.161049 10.523041 8.996756 10.151549 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312130 0.000000 34 H 9.878810 2.593862 1.778320 0.000000 35 H 8.297145 3.058463 4.282395 4.730455 0.000000 36 H 10.023443 2.492838 4.743554 4.531048 1.775913 37 H 9.105259 2.474573 4.897820 4.856647 1.774434 38 H 8.654472 4.034882 2.571810 3.478963 3.480639 39 H 10.486103 4.305563 4.508528 4.617700 3.518808 40 H 13.917337 4.512079 6.141395 4.678337 6.463624 41 H 12.964235 5.796007 6.571736 6.158341 5.545978 42 H 11.835647 4.756163 3.632462 2.540782 6.741888 43 H 6.623132 5.156665 4.671505 5.291644 5.938289 44 H 11.136672 6.907494 4.774630 5.187816 7.120300 45 H 4.583694 6.828590 6.010786 7.074270 6.644146 46 H 4.597578 5.588912 4.280122 5.824718 3.959190 47 H 2.675652 8.947836 7.744613 9.086299 8.163098 48 H 2.675797 8.059330 6.514329 8.172753 6.186829 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149877 4.689412 2.394782 0.000000 40 H 4.973076 6.181354 6.023023 4.948314 0.000000 41 H 4.518759 6.285518 4.734765 2.494156 4.297952 42 H 6.246233 7.042835 4.522377 5.255236 4.316997 43 H 6.830491 5.623946 6.644441 8.318933 9.355298 44 H 7.183231 8.308083 3.709122 4.560067 6.823424 45 H 7.949795 6.655612 7.499289 9.293990 11.201526 46 H 5.630154 5.099365 4.217375 5.943331 9.439495 47 H 9.706578 8.493247 8.834697 10.723937 13.291029 48 H 7.930853 7.348451 6.307355 8.008314 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043187 0.000000 43 H 10.463367 7.604963 0.000000 44 H 5.541752 4.166383 9.360443 0.000000 45 H 11.636931 9.362820 2.295612 10.334197 0.000000 46 H 8.425465 7.825557 4.765764 7.322180 4.294797 47 H 13.175192 11.234758 4.715174 11.495838 2.455001 48 H 10.459450 10.012108 6.316027 8.902794 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0274976993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853775879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 2038. 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 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000526 -0.000003388 -0.000002252 2 9 0.000000376 -0.000002218 -0.000000387 3 9 -0.000000294 0.000001927 0.000000414 4 8 -0.000000232 0.000001680 0.000000655 5 7 0.000000170 -0.000000876 0.000003144 6 7 0.000000019 -0.000000395 -0.000001564 7 7 0.000000078 0.000000482 0.000003844 8 7 0.000000249 -0.000000835 0.000005583 9 7 -0.000000326 0.000001894 -0.000000491 10 6 -0.000000042 0.000000124 0.000000116 11 6 -0.000000002 -0.000000336 -0.000001741 12 6 0.000000256 -0.000001327 0.000001455 13 6 -0.000000110 0.000000699 0.000000215 14 6 -0.000000242 0.000001121 -0.000003004 15 6 0.000000235 -0.000001247 -0.000001798 16 6 0.000000056 -0.000000578 -0.000000020 17 6 -0.000000382 0.000002326 0.000000556 18 6 0.000000169 -0.000001489 -0.000001772 19 6 0.000000065 -0.000000165 0.000000025 20 6 -0.000000481 0.000002781 0.000000633 21 6 0.000000291 -0.000001477 0.000004064 22 6 0.000000499 -0.000003163 -0.000002037 23 6 -0.000000282 0.000001563 0.000000303 24 6 0.000000137 -0.000000766 -0.000001455 25 6 -0.000000002 0.000000571 0.000005521 26 6 0.000000286 -0.000001716 -0.000001929 27 6 -0.000000164 0.000000901 -0.000000829 28 6 0.000000114 -0.000001027 -0.000001676 29 6 -0.000000241 0.000001545 -0.000000516 30 6 -0.000000110 0.000000628 -0.000001008 31 6 -0.000000290 0.000001299 -0.000000699 32 1 0.000000181 -0.000001351 -0.000002112 33 1 0.000000260 -0.000001419 0.000001560 34 1 0.000000439 -0.000002503 0.000001069 35 1 -0.000000416 0.000002110 -0.000002636 36 1 -0.000000343 0.000001697 -0.000002963 37 1 -0.000000201 0.000000689 -0.000004316 38 1 -0.000000253 0.000001753 0.000001845 39 1 -0.000000567 0.000003261 0.000000745 40 1 0.000000190 -0.000001143 -0.000000212 41 1 -0.000000677 0.000004091 0.000000889 42 1 0.000000572 -0.000002751 0.000003602 43 1 0.000000685 -0.000004227 -0.000002237 44 1 -0.000000139 0.000001562 0.000006369 45 1 0.000000451 -0.000002959 -0.000002508 46 1 -0.000000281 0.000001580 -0.000000437 47 1 0.000000259 -0.000001752 -0.000002033 48 1 -0.000000487 0.000002821 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001754 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 0.000000036 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= -3.05D-11 DEPred=-1.92D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00321 0.00368 0.00519 0.00565 Eigenvalues --- 0.00785 0.00929 0.01198 0.01398 0.01483 Eigenvalues --- 0.01705 0.01840 0.01916 0.02082 0.02102 Eigenvalues --- 0.02152 0.02160 0.02177 0.02193 0.02202 Eigenvalues --- 0.02210 0.02216 0.02217 0.02223 0.02249 Eigenvalues --- 0.02256 0.02276 0.02288 0.02310 0.02472 Eigenvalues --- 0.02505 0.02530 0.02732 0.03292 0.03885 Eigenvalues --- 0.04925 0.05109 0.05350 0.05576 0.05613 Eigenvalues --- 0.05689 0.05944 0.06512 0.06582 0.06984 Eigenvalues --- 0.07602 0.08268 0.08395 0.09317 0.12525 Eigenvalues --- 0.14605 0.15273 0.15590 0.15930 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16037 0.16059 0.16193 0.16340 0.17192 Eigenvalues --- 0.17409 0.19256 0.19964 0.21944 0.22180 Eigenvalues --- 0.22715 0.22883 0.23294 0.23851 0.23979 Eigenvalues --- 0.24161 0.24734 0.24784 0.24952 0.25044 Eigenvalues --- 0.25224 0.25432 0.25840 0.26576 0.27253 Eigenvalues --- 0.28107 0.28941 0.29451 0.30542 0.31841 Eigenvalues --- 0.32363 0.32842 0.33406 0.34508 0.34535 Eigenvalues --- 0.34553 0.34655 0.34800 0.34871 0.35045 Eigenvalues --- 0.35441 0.35488 0.35520 0.35560 0.35639 Eigenvalues --- 0.35720 0.35746 0.36006 0.36081 0.36190 Eigenvalues --- 0.36459 0.40316 0.41477 0.42002 0.42703 Eigenvalues --- 0.43115 0.43490 0.44162 0.45569 0.46199 Eigenvalues --- 0.46548 0.46839 0.47447 0.47663 0.47764 Eigenvalues --- 0.47958 0.48832 0.49496 0.50026 0.51995 Eigenvalues --- 0.52736 0.53688 0.54734 0.56333 0.61126 Eigenvalues --- 0.64909 0.66156 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.91160661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74684 0.25316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 -0.00000 0.00000 0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-5.354393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702654 2.596023 2 9 0 -3.549734 -0.996905 1.767337 3 9 0 -6.992076 -0.956234 -1.398008 4 8 0 -0.814858 0.235581 -1.266441 5 7 0 -2.117978 2.018921 0.700393 6 7 0 1.555441 -1.053185 0.250007 7 7 0 -1.848157 2.725545 -0.421957 8 7 0 -3.657527 3.572050 0.623971 9 7 0 8.632051 0.992304 -1.669869 10 6 0 -1.513917 -0.222745 -0.135146 11 6 0 -0.878893 -1.581469 0.288210 12 6 0 -1.366024 0.817226 1.003253 13 6 0 -2.998721 -0.432976 -0.467662 14 6 0 -0.818778 -2.562067 -0.887485 15 6 0 0.489165 -1.409266 0.897562 16 6 0 -3.943087 -0.804510 0.487840 17 6 0 -3.470898 -0.248778 -1.767165 18 6 0 2.658558 -0.984804 1.075105 19 6 0 -5.286274 -0.986571 0.208998 20 6 0 -4.810139 -0.420918 -2.100099 21 6 0 -3.202384 2.529646 1.300652 22 6 0 2.416979 -1.301293 2.383375 23 6 0 -5.695609 -0.786902 -1.100016 24 6 0 3.953513 -0.574081 0.498797 25 6 0 -2.798443 3.644442 -0.421816 26 6 0 5.151760 -0.726355 1.207604 27 6 0 3.989655 -0.016967 -0.785344 28 6 0 6.357021 -0.323135 0.655846 29 6 0 5.189557 0.387753 -1.348601 30 6 0 6.378874 0.237089 -0.626858 31 6 0 7.624955 0.654485 -1.203864 32 1 0 -1.530688 -1.998300 1.060824 33 1 0 -0.311705 1.081031 1.105843 34 1 0 -1.733433 0.429172 1.952123 35 1 0 -0.159704 -2.178734 -1.667186 36 1 0 -1.814762 -2.714494 -1.309958 37 1 0 -0.436484 -3.527476 -0.547854 38 1 0 -1.011851 1.182579 -1.366745 39 1 0 -2.757879 0.030814 -2.532854 40 1 0 -5.983274 -1.271792 0.986500 41 1 0 -5.164122 -0.275500 -3.113351 42 1 0 -3.611508 2.120436 2.212941 43 1 0 3.101840 -1.308166 3.218274 44 1 0 -2.866344 4.390499 -1.200310 45 1 0 5.152430 -1.174220 2.195063 46 1 0 3.063231 0.096757 -1.335540 47 1 0 7.280165 -0.445804 1.210592 48 1 0 5.209101 0.820784 -2.342233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600392 4.266424 6.292516 0.000000 5 N 5.073557 3.504782 6.083722 2.957508 0.000000 6 N 2.560131 5.326187 8.705482 3.094973 4.809854 7 N 5.960952 4.641659 6.400631 2.825027 1.353436 8 N 7.158813 4.711078 5.976033 4.773516 2.188211 9 N 9.348242 12.812776 15.747510 9.485751 11.056003 10 C 3.851198 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662997 2.939980 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920972 4.117758 6.399137 2.823201 5.019435 15 C 1.745161 4.152018 7.838613 3.014781 4.311442 16 C 5.233942 1.352351 3.588283 3.734315 3.368675 17 C 6.250862 3.613670 3.610466 2.745884 3.614097 18 C 2.534430 6.246777 9.962522 4.363118 5.654915 19 C 6.542092 2.333259 2.343746 4.864580 4.394605 20 C 7.399412 4.108216 2.353794 4.133793 4.587297 21 C 5.942312 3.574214 5.813423 4.189627 1.340555 22 C 1.715644 6.006149 10.146342 5.111547 5.867034 23 C 7.497144 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621462 11.115297 5.148688 6.605096 25 C 7.097850 5.186418 6.301248 4.033402 2.089188 26 C 4.705954 8.723674 12.422351 6.530448 7.787354 27 C 4.968840 8.019903 11.038840 4.835140 6.607225 28 C 6.079920 9.991655 13.521003 7.446019 8.792770 29 C 6.287147 9.380914 12.255649 6.006905 7.762677 30 C 6.759632 10.287476 13.446227 7.222109 8.782540 31 C 8.190714 11.680274 14.706791 8.450434 10.020609 32 H 2.775463 2.361884 6.079352 3.304361 4.075890 33 H 3.335201 3.903873 7.419372 2.568206 2.075247 34 H 3.345031 2.316633 6.387178 3.352672 2.059612 35 H 4.387728 4.968397 6.946097 2.533524 5.201978 36 H 4.787803 3.928102 5.468438 3.115228 5.151570 37 H 3.827745 4.632086 7.092943 3.849693 5.928580 38 H 5.213119 4.584045 6.351267 0.972456 2.489186 39 H 6.457842 4.491645 4.493392 2.328317 3.849147 40 H 6.948553 2.570484 2.608283 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752723 5.393330 42 H 5.821957 3.149634 5.825212 4.845620 2.128084 43 H 2.452567 6.815097 11.105002 6.151126 6.682495 44 H 8.044100 6.188543 6.756353 4.634254 3.130033 45 H 4.439710 8.714473 12.666756 7.041170 8.080162 46 H 4.897773 7.386152 10.110485 3.881188 5.889368 47 H 6.780734 10.858194 14.517651 8.492902 9.729350 48 H 7.108157 9.844275 12.366005 6.147185 8.023664 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695614 12.765208 0.000000 10 C 3.202957 2.981005 4.424003 10.333072 0.000000 11 C 2.491290 4.471485 5.864496 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350736 1.548989 13 C 4.651892 3.361866 4.203085 11.779286 1.536036 14 C 3.034391 5.406957 6.926067 10.127381 2.553754 15 C 1.297330 4.929590 6.487173 8.869376 2.546891 16 C 5.509285 4.204492 4.387979 12.884811 2.574380 17 C 5.475413 3.645473 4.511219 12.166804 2.548321 18 C 1.379249 6.026472 7.801370 6.864871 4.410781 19 C 6.842163 5.098878 4.858606 14.183295 3.864265 20 C 6.814937 4.635701 4.969191 13.523119 3.842575 21 C 6.047928 2.199929 1.323503 12.298019 3.533850 22 C 2.314101 6.502053 7.984022 7.766369 4.791468 23 C 7.380461 5.253564 5.111396 14.448950 4.328487 24 C 2.458086 6.737558 8.667988 5.389378 5.515262 25 C 6.440137 1.321899 1.355336 11.800325 4.085012 26 C 3.735949 7.973074 9.819392 4.831777 6.818200 27 C 2.840968 6.460144 8.564264 4.832479 5.545665 28 C 4.873689 8.819357 10.745449 3.509286 7.911221 29 C 4.223582 7.473511 9.607377 3.509909 6.839718 30 C 5.069438 8.597583 10.649690 2.595193 7.921451 31 C 6.470616 9.728336 11.796083 1.159968 9.242871 32 H 3.327891 4.961263 5.978552 10.939912 2.140846 33 H 2.962021 2.720162 4.199037 9.365000 2.164533 34 H 3.988894 3.304957 3.917118 10.994508 2.197698 35 H 2.807884 5.334175 7.110253 9.346147 2.829652 36 H 4.068379 5.512140 6.830557 11.090798 2.771192 37 H 3.275128 6.411625 7.883627 10.194394 3.500348 38 H 3.768756 1.993183 4.083152 9.650540 1.934901 39 H 5.246341 3.541900 4.828589 11.462971 2.713067 40 H 7.577760 5.921288 5.385474 15.026316 4.725859 41 H 7.554436 5.219722 5.571449 13.929298 4.711314 42 H 6.373567 3.227732 2.152703 12.893938 3.924781 43 H 3.356631 7.350141 8.731322 7.731063 5.807649 44 H 7.161655 2.101098 2.150310 11.999221 4.923988 45 H 4.090992 8.430016 10.129697 5.633763 7.125683 46 H 2.471792 5.645077 7.815750 5.650269 4.742711 47 H 5.836445 9.800455 11.667064 3.491821 8.899249 48 H 4.855996 7.557808 9.746021 3.492575 7.152563 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839510 4.492044 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410185 5.889775 4.293179 2.217647 19 C 4.448054 4.387811 2.448925 4.862405 5.831680 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829587 2.528447 3.456232 6.032832 5.413413 22 C 3.915481 4.550162 6.181601 4.770555 2.436343 23 C 5.075359 5.073685 2.792551 5.194215 6.529095 24 C 4.940782 5.521565 7.020506 5.352441 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171636 26 C 6.159974 6.701187 8.326039 6.588365 4.722529 27 C 5.225222 5.707736 7.007951 5.441415 4.126027 28 C 7.353707 7.814508 9.423600 7.673772 5.972424 29 C 6.586583 6.977916 8.276325 6.709259 5.510736 30 C 7.537884 7.935822 9.402852 7.727186 6.302620 31 C 8.918588 9.259349 10.704534 9.041180 7.719751 32 H 1.093397 2.820924 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071139 35 H 2.167379 4.190731 3.542110 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780125 3.754703 39 H 3.753457 3.880690 2.130287 3.631857 4.938104 40 H 5.161222 5.067867 3.424289 5.643461 6.474510 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987572 2.864245 3.752473 6.271987 5.568172 43 H 4.950375 5.420832 7.181151 5.813843 3.495998 44 H 6.467616 4.458131 4.880595 7.254555 7.021238 45 H 6.338674 6.919285 8.607020 6.861744 4.846111 46 H 4.581850 5.060368 6.146633 4.726531 3.725676 47 H 8.289195 8.740413 10.414998 8.629795 6.866143 48 H 7.053632 7.377300 8.512008 7.063661 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796357 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510826 4.147679 6.837607 4.230613 4.780774 22 C 6.655095 7.280239 1.367515 8.010436 8.550312 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899969 7.769317 1.475714 9.253529 9.142172 25 C 4.683040 4.173647 7.310920 5.294669 4.836394 26 C 9.123618 9.133869 2.510061 10.488922 10.501124 27 C 8.072771 7.528450 2.483908 9.379323 8.906633 28 C 10.312720 10.122475 3.780504 11.670739 11.502619 29 C 9.391443 8.693898 3.763538 10.679790 10.060448 30 C 10.434097 9.927456 4.269713 11.758898 11.304752 31 C 11.781771 11.146800 5.704916 13.091565 12.513644 32 H 2.751929 3.850035 4.310123 3.981662 4.820204 33 H 4.138132 4.472480 3.618160 5.461287 5.724493 34 H 2.923810 4.160709 4.696603 4.203034 5.158417 35 H 4.565810 3.833892 4.109530 5.587758 4.990378 36 H 3.377852 3.005259 5.356393 4.164654 3.854490 37 H 4.558889 4.630793 4.321859 5.527159 5.584713 38 H 3.997519 2.873331 4.912441 5.045679 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411925 4.634026 7.088788 4.058833 5.147573 43 H 7.572315 8.317320 2.212292 8.917378 9.574535 44 H 5.567527 4.712717 8.037160 6.062598 5.266658 45 H 9.261735 9.535066 2.740361 10.627615 10.875139 46 H 7.295581 6.557480 2.672965 8.559990 7.927325 47 H 11.252219 11.157563 4.654903 12.617885 12.535419 48 H 9.716658 8.764534 4.630725 10.951174 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793627 8.843795 0.000000 24 C 7.841107 2.537993 9.782998 0.000000 25 C 2.091132 7.715570 5.337634 8.014510 0.000000 26 C 8.966711 3.031834 11.090275 1.400496 9.217624 27 C 7.909617 3.763454 9.720914 1.400251 7.721162 28 C 9.996817 4.411925 12.188685 2.421671 10.036212 29 C 9.057092 4.946484 10.951185 2.421943 8.676008 30 C 10.038507 5.208141 12.127060 2.794186 9.791591 31 C 11.270319 6.619393 13.398724 4.229411 10.871921 32 H 4.832636 4.221260 4.845956 5.693921 5.970424 33 H 3.239207 3.840999 6.110763 4.615190 3.884416 34 H 2.644659 4.517346 5.147157 5.954833 4.136157 35 H 6.343091 4.880189 5.736299 4.917820 6.513315 36 H 6.020115 5.791846 4.338279 6.412952 6.495575 37 H 6.910564 4.657279 5.956008 5.393524 7.551897 38 H 3.705136 5.655961 5.087985 5.587570 3.185212 39 H 4.597555 7.261058 3.369265 7.389153 4.185265 40 H 4.720484 8.515655 2.161347 9.973184 6.024605 41 H 5.585757 9.420156 2.144185 9.811627 5.311002 42 H 1.080328 6.933970 4.875631 8.211471 3.150494 43 H 7.625570 1.079879 9.813994 2.942751 8.520090 44 H 3.135364 8.552941 5.900871 8.604910 1.080400 45 H 9.182674 2.744868 11.344052 2.162148 9.658361 46 H 7.219860 4.025234 8.806453 2.146489 6.912321 47 H 10.897029 5.075220 13.184308 3.404368 10.998782 48 H 9.324371 5.884770 11.092361 3.404938 8.705275 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804006 6.148838 8.073794 7.527302 8.390853 33 H 5.755558 4.825338 6.829794 6.063729 6.962639 34 H 7.021071 6.359757 8.228108 7.669699 8.514551 35 H 6.211721 4.761099 7.162921 5.941629 7.047801 36 H 7.669631 6.422081 8.738479 7.660673 8.735796 37 H 6.492795 5.654271 7.607129 6.900910 7.786354 38 H 6.947042 5.176098 7.788345 6.252163 7.487603 39 H 8.782181 6.970314 9.663047 8.043109 9.335717 40 H 11.150577 10.206534 12.381121 11.534251 12.557960 41 H 11.193361 9.448708 12.122122 10.523921 11.818890 42 H 9.268753 8.446058 10.381096 9.651193 10.555529 43 H 2.929756 4.299346 4.258231 5.300099 5.283163 44 H 9.811740 8.161046 10.523028 8.996750 10.151538 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276911 3.312133 0.000000 34 H 9.878788 2.593865 1.778320 0.000000 35 H 8.297151 3.058463 4.282391 4.730454 0.000000 36 H 10.023449 2.492838 4.743553 4.531051 1.775913 37 H 9.105270 2.474572 4.897818 4.856647 1.774434 38 H 8.654468 4.034882 2.571811 3.478964 3.480638 39 H 10.486106 4.305557 4.508530 4.617704 3.518805 40 H 13.917332 4.512079 6.141394 4.678338 6.463634 41 H 12.964239 5.796001 6.571738 6.158345 5.545980 42 H 11.835610 4.756172 3.632455 2.540781 6.741899 43 H 6.623131 5.156665 4.671501 5.291631 5.938290 44 H 11.136659 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828592 6.010767 7.074249 6.644154 46 H 4.597578 5.588910 4.280110 5.824707 3.959187 47 H 2.675652 8.947838 7.744590 9.086275 8.163107 48 H 2.675797 8.059329 6.514311 8.172737 6.186831 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815210 0.000000 39 H 3.149866 4.689405 2.394783 0.000000 40 H 4.973088 6.181362 6.023019 4.948314 0.000000 41 H 4.518753 6.285514 4.734763 2.494156 4.297952 42 H 6.246252 7.042846 4.522384 5.255262 4.317018 43 H 6.830492 5.623949 6.644447 8.318933 9.355290 44 H 7.183229 8.308083 3.709124 4.560076 6.823411 45 H 7.949803 6.655627 7.499289 9.293991 11.201520 46 H 5.630151 5.099365 4.217378 5.943335 9.439494 47 H 9.706586 8.493263 8.834694 10.723939 13.291023 48 H 7.930853 7.348455 6.307354 8.008318 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043220 0.000000 43 H 10.463365 7.604936 0.000000 44 H 5.541756 4.166382 9.360443 0.000000 45 H 11.636932 9.362782 2.295609 10.334186 0.000000 46 H 8.425469 7.825544 4.765765 7.322183 4.294797 47 H 13.175195 11.234715 4.715172 11.495822 2.455001 48 H 10.459456 10.012085 6.316028 8.902790 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627304 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 3103.0277568532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856367597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000523 -0.000003389 -0.000002248 2 9 0.000000352 -0.000002213 -0.000000406 3 9 -0.000000372 0.000001941 0.000000398 4 8 -0.000000291 0.000001584 0.000000540 5 7 0.000000193 -0.000000848 0.000003158 6 7 0.000000064 -0.000000376 -0.000001563 7 7 0.000000049 0.000000647 0.000004337 8 7 0.000000113 -0.000000699 0.000005409 9 7 -0.000000398 0.000001841 -0.000000489 10 6 -0.000000070 0.000000222 0.000000230 11 6 0.000000050 -0.000000426 -0.000001705 12 6 0.000000219 -0.000001173 0.000001451 13 6 -0.000000139 0.000000584 0.000000193 14 6 -0.000000270 0.000001118 -0.000002987 15 6 0.000000104 -0.000001135 -0.000001785 16 6 0.000000176 -0.000000527 -0.000000132 17 6 -0.000000345 0.000002349 0.000000623 18 6 0.000000283 -0.000001501 -0.000001700 19 6 0.000000023 -0.000000191 0.000000001 20 6 -0.000000450 0.000002804 0.000000603 21 6 0.000000494 -0.000001852 0.000003985 22 6 0.000000497 -0.000003106 -0.000002114 23 6 -0.000000211 0.000001478 0.000000410 24 6 0.000000084 -0.000000774 -0.000001498 25 6 0.000000030 0.000000574 0.000005283 26 6 0.000000205 -0.000001699 -0.000001958 27 6 -0.000000189 0.000000858 -0.000000722 28 6 0.000000136 -0.000001101 -0.000001589 29 6 -0.000000401 0.000001577 -0.000000558 30 6 -0.000000191 0.000000567 -0.000000942 31 6 0.000000020 0.000001425 -0.000000805 32 1 0.000000199 -0.000001351 -0.000002121 33 1 0.000000274 -0.000001471 0.000001578 34 1 0.000000447 -0.000002480 0.000001016 35 1 -0.000000409 0.000002116 -0.000002654 36 1 -0.000000346 0.000001693 -0.000002975 37 1 -0.000000199 0.000000674 -0.000004320 38 1 -0.000000250 0.000001747 0.000001847 39 1 -0.000000534 0.000003326 0.000000771 40 1 0.000000193 -0.000001164 -0.000000209 41 1 -0.000000692 0.000004109 0.000000885 42 1 0.000000484 -0.000002804 0.000003634 43 1 0.000000678 -0.000004257 -0.000002255 44 1 -0.000000143 0.000001612 0.000006380 45 1 0.000000465 -0.000002995 -0.000002528 46 1 -0.000000270 0.000001623 -0.000000420 47 1 0.000000285 -0.000001792 -0.000002060 48 1 -0.000000469 0.000002857 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001758 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 0.000000080 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= 5.37D-11 DEPred=-5.35D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00319 0.00337 0.00547 0.00580 Eigenvalues --- 0.00783 0.00940 0.01174 0.01428 0.01493 Eigenvalues --- 0.01676 0.01823 0.01936 0.02090 0.02102 Eigenvalues --- 0.02152 0.02160 0.02171 0.02193 0.02199 Eigenvalues --- 0.02209 0.02212 0.02216 0.02224 0.02250 Eigenvalues --- 0.02255 0.02276 0.02288 0.02309 0.02466 Eigenvalues --- 0.02511 0.02537 0.02729 0.03360 0.03879 Eigenvalues --- 0.04920 0.05160 0.05367 0.05575 0.05613 Eigenvalues --- 0.05693 0.05970 0.06519 0.06575 0.06921 Eigenvalues --- 0.07596 0.08349 0.08383 0.09322 0.12577 Eigenvalues --- 0.14723 0.15180 0.15594 0.15932 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16037 0.16070 0.16195 0.16341 0.17147 Eigenvalues --- 0.17376 0.19248 0.19992 0.21952 0.22272 Eigenvalues --- 0.22763 0.23039 0.23298 0.23810 0.23977 Eigenvalues --- 0.24164 0.24729 0.24759 0.24993 0.25163 Eigenvalues --- 0.25277 0.25514 0.25894 0.26521 0.27316 Eigenvalues --- 0.28084 0.28916 0.29434 0.30456 0.31856 Eigenvalues --- 0.32442 0.32921 0.33564 0.34515 0.34536 Eigenvalues --- 0.34568 0.34666 0.34725 0.34863 0.35069 Eigenvalues --- 0.35440 0.35489 0.35527 0.35566 0.35646 Eigenvalues --- 0.35726 0.35735 0.36004 0.36072 0.36250 Eigenvalues --- 0.36399 0.40445 0.41528 0.42011 0.42691 Eigenvalues --- 0.43122 0.43474 0.44432 0.45740 0.46312 Eigenvalues --- 0.46615 0.46868 0.47430 0.47675 0.47842 Eigenvalues --- 0.47925 0.48947 0.49560 0.50135 0.51825 Eigenvalues --- 0.52711 0.53710 0.54843 0.56317 0.60988 Eigenvalues --- 0.64984 0.65797 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.43747539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64072954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 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-0.00000 3.13373 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000042 0.000004 NO Predicted change in Energy=-4.478172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762567 -1.702609 2.596046 2 9 0 -3.549749 -0.996926 1.767327 3 9 0 -6.992053 -0.956265 -1.398058 4 8 0 -0.814847 0.235611 -1.266407 5 7 0 -2.118006 2.018932 0.700417 6 7 0 1.555447 -1.053163 0.250021 7 7 0 -1.848156 2.725577 -0.421912 8 7 0 -3.657605 3.572012 0.623938 9 7 0 8.632066 0.992225 -1.669922 10 6 0 -1.513917 -0.222725 -0.135123 11 6 0 -0.878887 -1.581445 0.288237 12 6 0 -1.366048 0.817242 1.003284 13 6 0 -2.998715 -0.432969 -0.467658 14 6 0 -0.818768 -2.562047 -0.887454 15 6 0 0.489172 -1.409233 0.897584 16 6 0 -3.943089 -0.804525 0.487828 17 6 0 -3.470879 -0.248761 -1.767165 18 6 0 2.658568 -0.984782 1.075112 19 6 0 -5.286270 -0.986600 0.208967 20 6 0 -4.810114 -0.420913 -2.100117 21 6 0 -3.202460 2.529614 1.300628 22 6 0 2.416993 -1.301256 2.383387 23 6 0 -5.695592 -0.786920 -1.100049 24 6 0 3.953523 -0.574075 0.498795 25 6 0 -2.798473 3.644443 -0.421808 26 6 0 5.151777 -0.726388 1.207582 27 6 0 3.989658 -0.016944 -0.785340 28 6 0 6.357040 -0.323188 0.655811 29 6 0 5.189561 0.387756 -1.348608 30 6 0 6.378886 0.237053 -0.626886 31 6 0 7.624968 0.654426 -1.203905 32 1 0 -1.530680 -1.998274 1.060853 33 1 0 -0.311732 1.081056 1.105889 34 1 0 -1.733466 0.429181 1.952147 35 1 0 -0.159696 -2.178715 -1.667158 36 1 0 -1.814751 -2.714481 -1.309926 37 1 0 -0.436470 -3.527452 -0.547819 38 1 0 -1.011842 1.182608 -1.366708 39 1 0 -2.757855 0.030848 -2.532843 40 1 0 -5.983277 -1.271837 0.986458 41 1 0 -5.164086 -0.275487 -3.113372 42 1 0 -3.611612 2.120381 2.212895 43 1 0 3.101859 -1.308126 3.218283 44 1 0 -2.866360 4.390506 -1.200297 45 1 0 5.152451 -1.174270 2.195032 46 1 0 3.063229 0.096808 -1.335519 47 1 0 7.280189 -0.445888 1.210541 48 1 0 5.209101 0.820801 -2.342235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447564 0.000000 3 F 8.754657 4.676620 0.000000 4 O 4.600377 4.266424 6.292517 0.000000 5 N 5.073557 3.504795 6.083727 2.957508 0.000000 6 N 2.560131 5.326200 8.705476 3.094961 4.809873 7 N 5.960938 4.641683 6.400664 2.825036 1.353436 8 N 7.158824 4.711069 5.975977 4.773494 2.188212 9 N 9.348242 12.812806 15.747495 9.485750 11.056070 10 C 3.851197 2.891940 5.669485 1.406617 2.467403 11 C 2.834614 3.108516 6.372224 2.392218 3.829886 12 C 3.662996 2.939987 6.368964 2.406992 1.449561 13 C 5.014530 2.369989 4.133549 2.419561 2.855147 14 C 3.920972 4.117733 6.399118 2.823210 5.019435 15 C 1.745161 4.152027 7.838615 3.014769 4.311446 16 C 5.233960 1.352351 3.588283 3.734317 3.368684 17 C 6.250868 3.613670 3.610466 2.745885 3.614092 18 C 2.534430 6.246800 9.962523 4.363105 5.654941 19 C 6.542113 2.333259 2.343746 4.864581 4.394615 20 C 7.399423 4.108215 2.353794 4.133794 4.587295 21 C 5.942327 3.574200 5.813370 4.189607 1.340555 22 C 1.715644 6.006177 10.146354 5.111531 5.867049 23 C 7.497161 3.587561 1.341006 4.989481 4.890154 24 C 3.981740 7.621487 11.115294 5.148678 6.605135 25 C 7.097845 5.186428 6.301245 4.033392 2.089188 26 C 4.705954 8.723707 12.422351 6.530441 7.787409 27 C 4.968838 8.019921 11.038829 4.835130 6.607256 28 C 6.079921 9.991689 13.521000 7.446015 8.792833 29 C 6.287146 9.380935 12.255634 6.006898 7.762718 30 C 6.759631 10.287504 13.446216 7.222104 8.782596 31 C 8.190714 11.680303 14.706778 8.450432 10.020672 32 H 2.775467 2.361873 6.079361 3.304361 4.075882 33 H 3.335187 3.903878 7.419375 2.568207 2.075246 34 H 3.345043 2.316640 6.387180 3.352673 2.059613 35 H 4.387727 4.968376 6.946071 2.533534 5.201983 36 H 4.787804 3.928065 5.468413 3.115244 5.151567 37 H 3.827745 4.632059 7.092925 3.849699 5.928578 38 H 5.213101 4.584050 6.351274 0.972456 2.489186 39 H 6.457843 4.491645 4.493391 2.328318 3.849137 40 H 6.948578 2.570484 2.608281 5.836134 5.084417 41 H 8.352206 5.191126 2.597542 4.752724 5.393325 42 H 5.821984 3.149597 5.825127 4.845595 2.128083 43 H 2.452567 6.815130 11.105020 6.151110 6.682511 44 H 8.044090 6.188557 6.756361 4.634245 3.130034 45 H 4.439712 8.714509 12.666760 7.041163 8.080221 46 H 4.897770 7.386162 10.110468 3.881175 5.889380 47 H 6.780736 10.858233 14.517650 8.492899 9.729422 48 H 7.108156 9.844291 12.365985 6.147178 8.023699 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979109 2.254853 0.000000 9 N 7.612380 10.695657 12.765309 0.000000 10 C 3.202961 2.981015 4.423980 10.333087 0.000000 11 C 2.491289 4.471491 5.864477 10.045715 1.558402 12 C 3.549782 2.430093 3.603317 10.350793 1.548990 13 C 4.651892 3.361888 4.203045 11.779290 1.536036 14 C 3.034382 5.406972 6.926037 10.127357 2.553755 15 C 1.297331 4.929587 6.487175 8.869375 2.546890 16 C 5.509289 4.204520 4.387949 12.884825 2.574381 17 C 5.475405 3.645494 4.511158 12.166790 2.548321 18 C 1.379249 6.026476 7.801408 6.864870 4.410786 19 C 6.842163 5.098911 4.858568 14.183301 3.864265 20 C 6.814928 4.635727 4.969125 13.523100 3.842576 21 C 6.047953 2.199929 1.323503 12.298119 3.533826 22 C 2.314101 6.502045 7.984056 7.766369 4.791470 23 C 7.380457 5.253596 5.111341 14.448941 4.328488 24 C 2.458085 6.737573 8.668043 5.389377 5.515270 25 C 6.440145 1.321899 1.355337 11.800393 4.085004 26 C 3.735946 7.973103 9.819475 4.831777 6.818212 27 C 2.840969 6.460153 8.564304 4.832479 5.545671 28 C 4.873687 8.819393 10.745544 3.509286 7.911234 29 C 4.223583 7.473529 9.607434 3.509909 6.839726 30 C 5.069437 8.597615 10.649773 2.595193 7.921462 31 C 6.470614 9.728374 11.796176 1.159968 9.242884 32 H 3.327892 4.961266 5.978528 10.939909 2.140845 33 H 2.962052 2.720152 4.199048 9.365070 2.164534 34 H 3.988925 3.304958 3.917121 10.994574 2.197699 35 H 2.807874 5.334193 7.110228 9.346120 2.829653 36 H 4.068371 5.512160 6.830515 11.090773 2.771193 37 H 3.275117 6.411637 7.883598 10.194358 3.500348 38 H 3.768747 1.993192 4.083134 9.650551 1.934901 39 H 5.246330 3.541912 4.828526 11.462947 2.713068 40 H 7.577764 5.921321 5.385447 15.026329 4.725860 41 H 7.554424 5.219745 5.571376 13.929266 4.711315 42 H 6.373598 3.227731 2.152703 12.894055 3.924749 43 H 3.356632 7.350131 8.731364 7.731064 5.807651 44 H 7.161657 2.101098 2.150310 11.999278 4.923982 45 H 4.090987 8.430048 10.129789 5.633763 7.125695 46 H 2.471796 5.645069 7.815761 5.650269 4.742712 47 H 5.836442 9.800499 11.667175 3.491820 8.899265 48 H 4.855998 7.557823 9.746067 3.492575 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910755 3.075935 0.000000 15 C 1.507496 2.900035 3.870702 2.495205 0.000000 16 C 3.167456 3.088198 1.393862 3.839489 4.492050 17 C 3.566392 3.638965 1.394844 3.627517 4.912188 18 C 3.672706 4.410213 5.889779 4.293169 2.217646 19 C 4.448050 4.387816 2.448925 4.862381 5.831684 20 C 4.744008 4.798512 2.438490 4.688908 6.168097 21 C 4.829568 2.528446 3.456189 6.032803 5.413419 22 C 3.915480 4.550178 6.181608 4.770550 2.436343 23 C 5.075358 5.073687 2.792552 5.194198 6.529098 24 C 4.940781 5.521604 7.020510 5.352427 3.585841 25 C 5.612386 3.475024 4.082583 6.531200 6.171632 26 C 6.159969 6.701236 8.326046 6.588340 4.722527 27 C 5.225224 5.707769 7.007950 5.441410 4.126028 28 C 7.353703 7.814563 9.423608 7.673745 5.972422 29 C 6.586583 6.977956 8.276324 6.709249 5.510736 30 C 7.537881 7.935872 9.402855 7.727165 6.302618 31 C 8.918585 9.259404 10.704538 9.041157 7.719749 32 H 1.093397 2.820914 2.634702 2.149549 2.110314 33 H 2.842381 1.091653 3.462398 4.183623 2.624190 34 H 2.746182 1.089004 2.863497 4.224625 3.071154 35 H 2.167379 4.190740 3.542098 1.090530 2.755183 36 H 2.171114 4.245626 2.704900 1.092567 3.447439 37 H 2.163716 4.705997 4.018378 1.092479 2.726326 38 H 3.224362 2.424008 2.714046 3.780133 3.754691 39 H 3.753464 3.880687 2.130288 3.631868 4.938101 40 H 5.161217 5.067873 3.424290 5.643433 6.474516 41 H 5.624892 5.706664 3.422490 5.391184 7.023708 42 H 4.987545 2.864243 3.752412 6.271944 5.568181 43 H 4.950375 5.420849 7.181160 5.813838 3.495998 44 H 6.467610 4.458130 4.880593 7.254551 7.021230 45 H 6.338667 6.919336 8.607030 6.861713 4.846107 46 H 4.581855 5.060387 6.146626 4.726539 3.725679 47 H 8.289189 8.740473 10.415008 8.629763 6.866141 48 H 7.053634 7.377336 8.512004 7.063657 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796352 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135185 2.424581 0.000000 21 C 3.510791 4.147623 6.837652 4.230572 4.780714 22 C 6.655114 7.280239 1.367515 8.010454 8.550315 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899982 7.769309 1.475714 9.253537 9.142163 25 C 4.683043 4.173626 7.310936 5.294673 4.836376 26 C 9.123636 9.133863 2.510061 10.488935 10.501117 27 C 8.072777 7.528436 2.483907 9.379324 8.906617 28 C 10.312738 10.122467 3.780504 11.670751 11.502609 29 C 9.391450 8.693882 3.763537 10.679791 10.060428 30 C 10.434109 9.927443 4.269712 11.758904 11.304736 31 C 11.781784 11.146786 5.704915 13.091571 12.513625 32 H 2.751929 3.850047 4.310124 3.981664 4.820217 33 H 4.138136 4.472479 3.618192 5.461291 5.724493 34 H 2.923815 4.160708 4.696642 4.203037 5.158416 35 H 4.565788 3.833882 4.109518 5.587731 4.990361 36 H 3.377821 3.005262 5.356384 4.164619 3.854485 37 H 4.558868 4.630795 4.321844 5.527135 5.584710 38 H 3.997526 2.873334 4.912431 5.045686 4.187605 39 H 3.350683 1.082981 6.586841 3.865954 2.145486 40 H 2.151599 3.865393 8.647065 1.082437 3.409886 41 H 3.839187 2.163316 8.901709 3.399787 1.083112 42 H 3.411862 4.633952 7.088846 4.058759 5.147489 43 H 7.572337 8.317321 2.212292 8.917402 9.574541 44 H 5.567536 4.712705 8.037166 6.062611 5.266651 45 H 9.261755 9.535062 2.740361 10.627632 10.875135 46 H 7.295580 6.557462 2.672963 8.559985 7.927306 47 H 11.252240 11.157557 4.654904 12.617900 12.535410 48 H 9.716662 8.764515 4.630724 10.951170 10.098769 21 22 23 24 25 21 C 0.000000 22 C 6.886668 0.000000 23 C 4.793574 8.843807 0.000000 24 C 7.841168 2.537992 9.782997 0.000000 25 C 2.091132 7.715578 5.337629 8.014540 0.000000 26 C 8.966799 3.031836 11.090277 1.400496 9.217676 27 C 7.909664 3.763451 9.720905 1.400251 7.721181 28 C 9.996915 4.411927 12.188684 2.421671 10.036273 29 C 9.057154 4.946482 10.951174 2.421943 8.676040 30 C 10.038592 5.208141 12.127053 2.794185 9.791643 31 C 11.270413 6.619392 13.398716 4.229410 10.871982 32 H 4.832609 4.221262 4.845965 5.693921 5.970414 33 H 3.239221 3.841009 6.110765 4.615238 3.884417 34 H 2.644662 4.517377 5.147159 5.954881 4.136159 35 H 6.343069 4.880182 5.736275 4.917804 6.513310 36 H 6.020071 5.791841 4.338256 6.412940 6.495565 37 H 6.910536 4.657271 5.955993 5.393503 7.551888 38 H 3.705120 5.655945 5.087992 5.587566 3.185203 39 H 4.597500 7.261051 3.369264 7.389137 4.185234 40 H 4.720453 8.515680 2.161346 9.973198 6.024615 41 H 5.585693 9.420156 2.144185 9.811611 5.310979 42 H 1.080328 6.934029 4.875548 8.211547 3.150495 43 H 7.625620 1.079879 9.814010 2.942750 8.520100 44 H 3.135364 8.552940 5.900877 8.604928 1.080400 45 H 9.182770 2.744874 11.344058 2.162148 9.658418 46 H 7.219880 4.025229 8.806439 2.146489 6.912317 47 H 10.897140 5.075224 13.184310 3.404368 10.998855 48 H 9.324422 5.884768 11.092345 3.404938 8.705299 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426138 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804003 6.148840 8.073790 7.527303 8.390851 33 H 5.755616 4.825382 6.829860 6.063782 6.962702 34 H 7.021132 6.359797 8.228173 7.669747 8.514610 35 H 6.211693 4.761093 7.162891 5.941616 7.047777 36 H 7.669607 6.422076 8.738453 7.660663 8.735776 37 H 6.492757 5.654264 7.607089 6.900895 7.786323 38 H 6.947045 5.176091 7.788352 6.252161 7.487608 39 H 8.782167 6.970293 9.663030 8.043085 9.335696 40 H 11.150598 10.206540 12.381142 11.534257 12.557973 41 H 11.193346 9.448684 12.122102 10.523892 11.818863 42 H 9.268858 8.446116 10.381212 9.651267 10.555630 43 H 2.929761 4.299341 4.258235 5.300096 5.283162 44 H 9.811779 8.161054 10.523077 8.996770 10.151578 45 H 1.084277 3.402074 2.131801 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408069 2.157520 48 H 3.872761 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276978 3.312120 0.000000 34 H 9.878851 2.593852 1.778320 0.000000 35 H 8.297125 3.058463 4.282407 4.730458 0.000000 36 H 10.023426 2.492838 4.743556 4.531041 1.775913 37 H 9.105237 2.474572 4.897822 4.856642 1.774434 38 H 8.654477 4.034880 2.571810 3.478964 3.480648 39 H 10.486083 4.305571 4.508528 4.617702 3.518807 40 H 13.917345 4.512080 6.141399 4.678344 6.463605 41 H 12.964209 5.796016 6.571737 6.158344 5.545965 42 H 11.835721 4.756133 3.632474 2.540783 6.741865 43 H 6.623131 5.156668 4.671509 5.291664 5.938282 44 H 11.136709 6.907486 4.774629 5.187817 7.120299 45 H 4.583693 6.828586 6.010825 7.074313 6.644120 46 H 4.597578 5.588915 4.280138 5.824732 3.959197 47 H 2.675652 8.947833 7.744661 9.086348 8.163071 48 H 2.675797 8.059332 6.514360 8.172779 6.186825 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815216 0.000000 39 H 3.149888 4.689419 2.394782 0.000000 40 H 4.973048 6.181333 6.023027 4.948314 0.000000 41 H 4.518756 6.285515 4.734766 2.494155 4.297952 42 H 6.246188 7.042804 4.522364 5.255195 4.316952 43 H 6.830488 5.623940 6.644429 8.318926 9.355322 44 H 7.183226 8.308079 3.709116 4.560052 6.823430 45 H 7.949773 6.655579 7.499292 9.293979 11.201545 46 H 5.630159 5.099375 4.217361 5.943311 9.439493 47 H 9.706555 8.493214 8.834704 10.723923 13.291047 48 H 7.930849 7.348449 6.307352 8.008292 11.862910 41 42 43 44 45 41 H 0.000000 42 H 6.043135 0.000000 43 H 10.463367 7.605009 0.000000 44 H 5.541742 4.166383 9.360443 0.000000 45 H 11.636920 9.362898 2.295624 10.334231 0.000000 46 H 8.425443 7.825573 4.765758 7.322169 4.294797 47 H 13.175176 11.234847 4.715180 11.495883 2.455002 48 H 10.459422 10.012147 6.316023 8.902802 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0274686230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853484401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000003223 -0.000002380 2 9 0.000000379 -0.000002236 -0.000000191 3 9 -0.000000546 0.000001943 0.000000312 4 8 -0.000000581 0.000001813 0.000000583 5 7 -0.000000534 -0.000000681 0.000003130 6 7 -0.000000275 -0.000000745 -0.000001143 7 7 -0.000000048 0.000000172 0.000003406 8 7 0.000000622 -0.000001063 0.000005384 9 7 -0.000000787 0.000001762 -0.000000282 10 6 0.000000072 -0.000000155 0.000000437 11 6 0.000000040 -0.000000112 -0.000001846 12 6 0.000000422 -0.000001442 0.000001092 13 6 -0.000000150 0.000000759 0.000000197 14 6 -0.000000280 0.000001131 -0.000003054 15 6 0.000000544 -0.000001242 -0.000001962 16 6 0.000000663 -0.000000442 0.000000015 17 6 -0.000000441 0.000002462 0.000000455 18 6 0.000000297 -0.000001086 -0.000001546 19 6 -0.000000682 -0.000000140 -0.000000541 20 6 -0.000000411 0.000002719 0.000000605 21 6 0.000000596 -0.000001473 0.000004297 22 6 0.000000676 -0.000003434 -0.000002152 23 6 0.000000197 0.000001516 0.000000786 24 6 0.000000219 -0.000000948 -0.000001543 25 6 0.000000118 0.000000733 0.000005857 26 6 0.000000214 -0.000001566 -0.000002246 27 6 -0.000000184 0.000000926 -0.000000733 28 6 -0.000000267 -0.000001016 -0.000001885 29 6 -0.000000077 0.000001382 -0.000000245 30 6 -0.000000212 0.000000623 -0.000000910 31 6 0.000000419 0.000001529 -0.000001042 32 1 0.000000190 -0.000001539 -0.000001968 33 1 0.000000300 -0.000001333 0.000001596 34 1 0.000000308 -0.000002473 0.000001067 35 1 -0.000000457 0.000002100 -0.000002545 36 1 -0.000000430 0.000001642 -0.000003024 37 1 -0.000000145 0.000000655 -0.000004403 38 1 -0.000000104 0.000001861 0.000001838 39 1 -0.000000533 0.000003253 0.000000741 40 1 0.000000328 -0.000001134 -0.000000152 41 1 -0.000000666 0.000004098 0.000000950 42 1 0.000000391 -0.000002684 0.000003659 43 1 0.000000743 -0.000004188 -0.000002262 44 1 -0.000000204 0.000001564 0.000006397 45 1 0.000000424 -0.000003013 -0.000002295 46 1 -0.000000316 0.000001575 -0.000000469 47 1 0.000000304 -0.000001720 -0.000001993 48 1 -0.000000466 0.000002873 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000141 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= -1.82D-12 DEPred=-4.48D-11 R= 4.06D-02 Trust test= 4.06D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00319 0.00379 0.00503 0.00582 Eigenvalues --- 0.00784 0.00934 0.01176 0.01431 0.01493 Eigenvalues --- 0.01713 0.01841 0.01935 0.02082 0.02102 Eigenvalues --- 0.02152 0.02160 0.02169 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02229 0.02249 Eigenvalues --- 0.02256 0.02276 0.02288 0.02311 0.02465 Eigenvalues --- 0.02511 0.02600 0.02740 0.03332 0.03893 Eigenvalues --- 0.04930 0.05157 0.05343 0.05562 0.05612 Eigenvalues --- 0.05691 0.05962 0.06508 0.06567 0.06908 Eigenvalues --- 0.07590 0.08303 0.08418 0.09319 0.12502 Eigenvalues --- 0.14737 0.15215 0.15635 0.15931 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16017 Eigenvalues --- 0.16041 0.16068 0.16185 0.16360 0.17164 Eigenvalues --- 0.17402 0.19297 0.19811 0.21974 0.22223 Eigenvalues --- 0.22789 0.22966 0.23337 0.23913 0.24013 Eigenvalues --- 0.24166 0.24738 0.24822 0.24987 0.25166 Eigenvalues --- 0.25354 0.25474 0.25862 0.26567 0.27280 Eigenvalues --- 0.28158 0.28862 0.29434 0.30554 0.31844 Eigenvalues --- 0.32497 0.32866 0.33433 0.34512 0.34538 Eigenvalues --- 0.34571 0.34652 0.34719 0.34862 0.35060 Eigenvalues --- 0.35439 0.35489 0.35527 0.35567 0.35649 Eigenvalues --- 0.35731 0.35742 0.36010 0.36076 0.36233 Eigenvalues --- 0.36387 0.40345 0.41462 0.41996 0.42705 Eigenvalues --- 0.43164 0.43470 0.44519 0.45772 0.46258 Eigenvalues --- 0.46546 0.46831 0.47444 0.47672 0.47806 Eigenvalues --- 0.47935 0.48969 0.49560 0.50082 0.51893 Eigenvalues --- 0.52703 0.53714 0.54792 0.56330 0.61020 Eigenvalues --- 0.64878 0.66016 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.07109971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37413 0.62587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.890318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762560 -1.702618 2.596036 2 9 0 -3.549742 -0.996940 1.767326 3 9 0 -6.992063 -0.956253 -1.398042 4 8 0 -0.814854 0.235605 -1.266417 5 7 0 -2.118003 2.018925 0.700412 6 7 0 1.555447 -1.053172 0.250014 7 7 0 -1.848159 2.725565 -0.421922 8 7 0 -3.657573 3.572033 0.623961 9 7 0 8.632065 0.992242 -1.669907 10 6 0 -1.513919 -0.222733 -0.135131 11 6 0 -0.878888 -1.581454 0.288223 12 6 0 -1.366046 0.817233 1.003276 13 6 0 -2.998719 -0.432973 -0.467660 14 6 0 -0.818769 -2.562051 -0.887472 15 6 0 0.489170 -1.409244 0.897573 16 6 0 -3.943088 -0.804531 0.487829 17 6 0 -3.470889 -0.248758 -1.767164 18 6 0 2.658565 -0.984787 1.075109 19 6 0 -5.286272 -0.986601 0.208974 20 6 0 -4.810125 -0.420905 -2.100109 21 6 0 -3.202435 2.529627 1.300644 22 6 0 2.416987 -1.301264 2.383382 23 6 0 -5.695600 -0.786914 -1.100038 24 6 0 3.953521 -0.574077 0.498794 25 6 0 -2.798459 3.644449 -0.421799 26 6 0 5.151768 -0.726350 1.207600 27 6 0 3.989663 -0.016980 -0.785354 28 6 0 6.357031 -0.323146 0.655834 29 6 0 5.189567 0.387723 -1.348619 30 6 0 6.378885 0.237060 -0.626878 31 6 0 7.624968 0.654438 -1.203894 32 1 0 -1.530680 -1.998288 1.060838 33 1 0 -0.311730 1.081045 1.105881 34 1 0 -1.733465 0.429171 1.952138 35 1 0 -0.159701 -2.178712 -1.667176 36 1 0 -1.814753 -2.714485 -1.309942 37 1 0 -0.436467 -3.527457 -0.547844 38 1 0 -1.011844 1.182604 -1.366713 39 1 0 -2.757867 0.030853 -2.532843 40 1 0 -5.983274 -1.271840 0.986468 41 1 0 -5.164103 -0.275473 -3.113362 42 1 0 -3.611580 2.120402 2.212917 43 1 0 3.101850 -1.308133 3.218280 44 1 0 -2.866347 4.390513 -1.200287 45 1 0 5.152438 -1.174203 2.195064 46 1 0 3.063239 0.096743 -1.335549 47 1 0 7.280175 -0.445815 1.210579 48 1 0 5.209112 0.820741 -2.342257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754650 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073550 3.504800 6.083721 2.957506 0.000000 6 N 2.560131 5.326195 8.705481 3.094970 4.809872 7 N 5.960934 4.641684 6.400652 2.825029 1.353436 8 N 7.158813 4.711095 5.976010 4.773503 2.188211 9 N 9.348243 12.812800 15.747505 9.485757 11.056059 10 C 3.851194 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108515 6.372227 2.392219 3.829887 12 C 3.662990 2.939987 6.368960 2.406992 1.449562 13 C 5.014524 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117735 6.399127 2.823207 5.019435 15 C 1.745161 4.152021 7.838616 3.014774 4.311446 16 C 5.233949 1.352351 3.588283 3.734315 3.368684 17 C 6.250865 3.613670 3.610466 2.745883 3.614087 18 C 2.534430 6.246791 9.962525 4.363112 5.654934 19 C 6.542103 2.333259 2.343747 4.864580 4.394613 20 C 7.399418 4.108215 2.353794 4.133792 4.587288 21 C 5.942316 3.574225 5.813394 4.189616 1.340555 22 C 1.715644 6.006163 10.146350 5.111536 5.867041 23 C 7.497153 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621479 11.115298 5.148685 6.605127 25 C 7.097838 5.186442 6.301256 4.033395 2.089188 26 C 4.705954 8.723692 12.422353 6.530445 7.787384 27 C 4.968840 8.019921 11.038837 4.835143 6.607268 28 C 6.079921 9.991675 13.521004 7.446019 8.792809 29 C 6.287148 9.380935 12.255645 6.006911 7.762727 30 C 6.759633 10.287498 13.446224 7.222112 8.782587 31 C 8.190715 11.680297 14.706788 8.450439 10.020662 32 H 2.775464 2.361872 6.079361 3.304362 4.075887 33 H 3.335182 3.903877 7.419371 2.568210 2.075246 34 H 3.345037 2.316638 6.387172 3.352673 2.059613 35 H 4.387733 4.968376 6.946078 2.533528 5.201978 36 H 4.787806 3.928069 5.468425 3.115241 5.151568 37 H 3.827751 4.632063 7.092937 3.849696 5.928580 38 H 5.213099 4.584053 6.351276 0.972456 2.489182 39 H 6.457843 4.491645 4.493391 2.328316 3.849130 40 H 6.948565 2.570483 2.608283 5.836133 5.084416 41 H 8.352204 5.191126 2.597541 4.752723 5.393317 42 H 5.821973 3.149634 5.825161 4.845606 2.128084 43 H 2.452567 6.815115 11.105013 6.151115 6.682502 44 H 8.044084 6.188571 6.756371 4.634248 3.130034 45 H 4.439710 8.714489 12.666760 7.041164 8.080183 46 H 4.897773 7.386169 10.110480 3.881195 5.889413 47 H 6.780734 10.858215 14.517653 8.492900 9.729387 48 H 7.108157 9.844296 12.365998 6.147193 8.023720 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612381 10.695652 12.765279 0.000000 10 C 3.202963 2.981011 4.423994 10.333087 0.000000 11 C 2.491290 4.471488 5.864489 10.045716 1.558402 12 C 3.549780 2.430093 3.603318 10.350785 1.548989 13 C 4.651895 3.361881 4.203070 11.779294 1.536036 14 C 3.034385 5.406964 6.926054 10.127363 2.553754 15 C 1.297330 4.929586 6.487177 8.869376 2.546891 16 C 5.509289 4.204516 4.387979 12.884825 2.574380 17 C 5.475412 3.645480 4.511183 12.166801 2.548321 18 C 1.379249 6.026473 7.801394 6.864871 4.410786 19 C 6.842165 5.098904 4.858602 14.183304 3.864265 20 C 6.814936 4.635712 4.969153 13.523112 3.842575 21 C 6.047950 2.199929 1.323503 12.298094 3.533839 22 C 2.314101 6.502042 7.984038 7.766371 4.791468 23 C 7.380461 5.253585 5.111374 14.448949 4.328487 24 C 2.458085 6.737570 8.668024 5.389378 5.515270 25 C 6.440145 1.321899 1.355337 11.800375 4.085011 26 C 3.735949 7.973082 9.819431 4.831778 6.818207 27 C 2.840967 6.460171 8.564310 4.832479 5.545678 28 C 4.873689 8.819373 10.745498 3.509287 7.911230 29 C 4.223581 7.473544 9.607434 3.509909 6.839732 30 C 5.069438 8.597611 10.649748 2.595194 7.921463 31 C 6.470616 9.728370 11.796149 1.159968 9.242886 32 H 3.327891 4.961266 5.978546 10.939910 2.140846 33 H 2.962049 2.720155 4.199040 9.365060 2.164534 34 H 3.988923 3.304957 3.917119 10.994566 2.197697 35 H 2.807880 5.334181 7.110238 9.346129 2.829650 36 H 4.068375 5.512154 6.830540 11.090781 2.771193 37 H 3.275116 6.411631 7.883616 10.194360 3.500348 38 H 3.768751 1.993184 4.083141 9.650552 1.934902 39 H 5.246340 3.541897 4.828544 11.462961 2.713067 40 H 7.577762 5.921316 5.385480 15.026328 4.725859 41 H 7.554433 5.219729 5.571402 13.929283 4.711315 42 H 6.373596 3.227732 2.152703 12.894026 3.924767 43 H 3.356631 7.350128 8.731340 7.731066 5.807649 44 H 7.161658 2.101098 2.150310 11.999261 4.923988 45 H 4.090992 8.430016 10.129729 5.633764 7.125688 46 H 2.471791 5.645109 7.815794 5.650269 4.742725 47 H 5.836445 9.800469 11.667115 3.491821 8.899259 48 H 4.855995 7.557851 9.746084 3.492575 7.152579 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167456 3.088195 1.393861 3.839492 4.492047 17 C 3.566394 3.638961 1.394844 3.627523 4.912191 18 C 3.672707 4.410207 5.889779 4.293174 2.217647 19 C 4.448051 4.387813 2.448925 4.862388 5.831683 20 C 4.744010 4.798507 2.438489 4.688915 6.168099 21 C 4.829581 2.528447 3.456212 6.032818 5.413420 22 C 3.915481 4.550171 6.181605 4.770555 2.436343 23 C 5.075360 5.073682 2.792551 5.194206 6.529098 24 C 4.940781 5.521597 7.020511 5.352432 3.585841 25 C 5.612392 3.475024 4.082594 6.531207 6.171633 26 C 6.159973 6.701216 8.326044 6.588357 4.722529 27 C 5.225221 5.707778 7.007957 5.441400 4.126027 28 C 7.353707 7.814544 9.423606 7.673760 5.972423 29 C 6.586582 6.977962 8.276331 6.709242 5.510735 30 C 7.537883 7.935865 9.402859 7.727170 6.302619 31 C 8.918587 9.259396 10.704542 9.041162 7.719751 32 H 1.093397 2.820918 2.634702 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863492 4.224626 3.071154 35 H 2.167379 4.190736 3.542099 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726327 38 H 3.224362 2.424006 2.714048 3.780131 3.754692 39 H 3.753467 3.880683 2.130288 3.631873 4.938105 40 H 5.161217 5.067870 3.424289 5.643439 6.474512 41 H 5.624895 5.706659 3.422489 5.391192 7.023712 42 H 4.987563 2.864246 3.752441 6.271967 5.568185 43 H 4.950375 5.420841 7.181156 5.813843 3.495998 44 H 6.467615 4.458130 4.880603 7.254556 7.021232 45 H 6.338674 6.919307 8.607025 6.861739 4.846111 46 H 4.581850 5.060412 6.146638 4.726515 3.725676 47 H 8.289194 8.740447 10.415005 8.629784 6.866143 48 H 7.053631 7.377350 8.512015 7.063641 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796357 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510818 4.147642 6.837638 4.230600 4.780735 22 C 6.655105 7.280240 1.367515 8.010447 8.550315 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899979 7.769315 1.475714 9.253536 9.142169 25 C 4.683057 4.173635 7.310928 5.294687 4.836386 26 C 9.123629 9.133868 2.510061 10.488930 10.501122 27 C 8.072780 7.528447 2.483908 9.379330 8.906628 28 C 10.312731 10.122473 3.780504 11.670748 11.502616 29 C 9.391454 8.693894 3.763538 10.679797 10.060441 30 C 10.434109 9.927453 4.269713 11.758906 11.304746 31 C 11.781784 11.146796 5.704916 13.091574 12.513637 32 H 2.751929 3.850048 4.310123 3.981664 4.820217 33 H 4.138134 4.472477 3.618184 5.461288 5.724491 34 H 2.923808 4.160702 4.696636 4.203030 5.158408 35 H 4.565790 3.833886 4.109527 5.587736 4.990367 36 H 3.377827 3.005270 5.356389 4.164629 3.854495 37 H 4.558875 4.630802 4.321848 5.527145 5.584719 38 H 3.997528 2.873336 4.912431 5.045689 4.187607 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411899 4.633979 7.088831 4.058798 5.147518 43 H 7.572327 8.317321 2.212292 8.917392 9.574539 44 H 5.567548 4.712712 8.037160 6.062624 5.266659 45 H 9.261744 9.535065 2.740361 10.627625 10.875139 46 H 7.295590 6.557476 2.672964 8.559995 7.927319 47 H 11.252231 11.157561 4.654903 12.617894 12.535416 48 H 9.716669 8.764529 4.630725 10.951180 10.098784 21 22 23 24 25 21 C 0.000000 22 C 6.886650 0.000000 23 C 4.793599 8.843802 0.000000 24 C 7.841151 2.537993 9.783000 0.000000 25 C 2.091132 7.715568 5.337641 8.014529 0.000000 26 C 8.966758 3.031834 11.090277 1.400496 9.217642 27 C 7.909669 3.763454 9.720913 1.400251 7.721194 28 C 9.996874 4.411925 12.188686 2.421671 10.036239 29 C 9.057154 4.946485 10.951184 2.421943 8.676048 30 C 10.038570 5.208142 12.127060 2.794186 9.791629 31 C 11.270390 6.619394 13.398724 4.229411 10.871966 32 H 4.832627 4.221261 4.845964 5.693920 5.970423 33 H 3.239213 3.841002 6.110762 4.615230 3.884414 34 H 2.644661 4.517370 5.147150 5.954874 4.136158 35 H 6.343078 4.880191 5.736281 4.917812 6.513310 36 H 6.020094 5.791845 4.338267 6.412945 6.495576 37 H 6.910553 4.657276 5.956003 5.393505 7.551895 38 H 3.705125 5.655944 5.087994 5.587566 3.185205 39 H 4.597514 7.261055 3.369265 7.389147 4.185239 40 H 4.720479 8.515669 2.161347 9.973193 6.024629 41 H 5.585712 9.420158 2.144185 9.811621 5.310986 42 H 1.080328 6.934008 4.875582 8.211528 3.150495 43 H 7.625597 1.079879 9.814003 2.942751 8.520087 44 H 3.135364 8.552931 5.900888 8.604919 1.080400 45 H 9.182714 2.744868 11.344056 2.162148 9.658371 46 H 7.219911 4.025235 8.806450 2.146489 6.912355 47 H 10.897086 5.075220 13.184310 3.404368 10.998808 48 H 9.324437 5.884771 11.092357 3.404938 8.705324 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148837 8.073792 7.527301 8.390852 33 H 5.755591 4.825392 6.829836 6.063789 6.962693 34 H 7.021111 6.359805 8.228154 7.669752 8.514603 35 H 6.211715 4.761084 7.162912 5.941611 7.047786 36 H 7.669624 6.422070 8.738469 7.660659 8.735783 37 H 6.492777 5.654245 7.607106 6.900879 7.786325 38 H 6.947036 5.176104 7.788344 6.252173 7.487609 39 H 8.782176 6.970306 9.663040 8.043100 9.335709 40 H 11.150588 10.206542 12.381133 11.534260 12.557971 41 H 11.193356 9.448698 12.122114 10.523908 11.818878 42 H 9.268815 8.446120 10.381168 9.651265 10.555605 43 H 2.929756 4.299347 4.258232 5.300100 5.283164 44 H 9.811747 8.161069 10.523045 8.996782 10.151566 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276969 3.312123 0.000000 34 H 9.878843 2.593858 1.778320 0.000000 35 H 8.297135 3.058463 4.282403 4.730457 0.000000 36 H 10.023434 2.492837 4.743557 4.531043 1.775913 37 H 9.105239 2.474574 4.897821 4.856647 1.774434 38 H 8.654478 4.034882 2.571808 3.478962 3.480643 39 H 10.486097 4.305572 4.508526 4.617696 3.518810 40 H 13.917344 4.512078 6.141395 4.678336 6.463609 41 H 12.964226 5.796016 6.571734 6.158335 5.545973 42 H 11.835694 4.756158 3.632465 2.540784 6.741882 43 H 6.623134 5.156666 4.671501 5.291655 5.938291 44 H 11.136694 6.907495 4.774627 5.187817 7.120298 45 H 4.583694 6.828591 6.010789 7.074283 6.644153 46 H 4.597578 5.588910 4.280169 5.824755 3.959169 47 H 2.675653 8.947836 7.744629 9.086321 8.163098 48 H 2.675797 8.059329 6.514377 8.172792 6.186809 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979346 4.815213 0.000000 39 H 3.149894 4.689423 2.394783 0.000000 40 H 4.973056 6.181342 6.023029 4.948314 0.000000 41 H 4.518766 6.285525 4.734768 2.494155 4.297952 42 H 6.246219 7.042830 4.522372 5.255215 4.316991 43 H 6.830492 5.623947 6.644427 8.318929 9.355307 44 H 7.183236 8.308084 3.709119 4.560056 6.823443 45 H 7.949799 6.655615 7.499278 9.293987 11.201532 46 H 5.630139 5.099338 4.217389 5.943327 9.439501 47 H 9.706576 8.493241 8.834691 10.723932 13.291036 48 H 7.930837 7.348422 6.307370 8.008308 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043161 0.000000 43 H 10.463368 7.604981 0.000000 44 H 5.541748 4.166382 9.360432 0.000000 45 H 11.636930 9.362839 2.295609 10.334186 0.000000 46 H 8.425457 7.825600 4.765766 7.322210 4.294797 47 H 13.175187 11.234789 4.715174 11.495837 2.455000 48 H 10.459440 10.012159 6.316030 8.902831 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0270586761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849385659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-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 3.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3302 2949. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000597 -0.000003344 -0.000002252 2 9 0.000000359 -0.000002194 -0.000000402 3 9 -0.000000293 0.000001927 0.000000432 4 8 -0.000000199 0.000001632 0.000000669 5 7 0.000000265 -0.000000972 0.000003253 6 7 0.000000186 -0.000000366 -0.000001684 7 7 0.000000122 0.000000539 0.000004087 8 7 0.000000219 -0.000000845 0.000005397 9 7 -0.000000159 0.000001954 -0.000000580 10 6 -0.000000093 0.000000138 0.000000110 11 6 -0.000000034 -0.000000372 -0.000001789 12 6 0.000000223 -0.000001191 0.000001517 13 6 -0.000000203 0.000000682 0.000000097 14 6 -0.000000255 0.000001152 -0.000003017 15 6 0.000000001 -0.000001266 -0.000001661 16 6 0.000000015 -0.000000563 -0.000000100 17 6 -0.000000214 0.000002298 0.000000757 18 6 0.000000171 -0.000001518 -0.000001607 19 6 0.000000237 -0.000000153 0.000000176 20 6 -0.000000483 0.000002770 0.000000600 21 6 0.000000416 -0.000001569 0.000003989 22 6 0.000000491 -0.000003170 -0.000002107 23 6 -0.000000379 0.000001547 0.000000230 24 6 0.000000073 -0.000000763 -0.000001527 25 6 -0.000000212 0.000000720 0.000005466 26 6 0.000000343 -0.000001757 -0.000001931 27 6 -0.000000114 0.000000970 -0.000000860 28 6 0.000000203 -0.000000993 -0.000001935 29 6 -0.000000112 0.000001589 -0.000000369 30 6 0.000000081 0.000000690 -0.000001067 31 6 -0.000000820 0.000001106 -0.000000434 32 1 0.000000213 -0.000001361 -0.000002132 33 1 0.000000287 -0.000001439 0.000001577 34 1 0.000000465 -0.000002480 0.000001022 35 1 -0.000000404 0.000002110 -0.000002649 36 1 -0.000000330 0.000001703 -0.000002963 37 1 -0.000000198 0.000000684 -0.000004315 38 1 -0.000000272 0.000001703 0.000001834 39 1 -0.000000588 0.000003259 0.000000735 40 1 0.000000158 -0.000001144 -0.000000228 41 1 -0.000000693 0.000004085 0.000000861 42 1 0.000000542 -0.000002783 0.000003595 43 1 0.000000653 -0.000004233 -0.000002266 44 1 -0.000000127 0.000001550 0.000006374 45 1 0.000000453 -0.000003047 -0.000002519 46 1 -0.000000296 0.000001664 -0.000000393 47 1 0.000000219 -0.000001840 -0.000002076 48 1 -0.000000515 0.000002891 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000111 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= -1.59D-11 DEPred=-5.89D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00324 0.00361 0.00521 0.00580 Eigenvalues --- 0.00784 0.00950 0.01185 0.01483 0.01498 Eigenvalues --- 0.01712 0.01833 0.01937 0.02090 0.02102 Eigenvalues --- 0.02152 0.02161 0.02178 0.02194 0.02202 Eigenvalues --- 0.02211 0.02214 0.02218 0.02237 0.02249 Eigenvalues --- 0.02258 0.02276 0.02288 0.02311 0.02468 Eigenvalues --- 0.02512 0.02581 0.02737 0.03493 0.03889 Eigenvalues --- 0.04915 0.05187 0.05427 0.05591 0.05617 Eigenvalues --- 0.05708 0.06022 0.06534 0.06596 0.06946 Eigenvalues --- 0.07541 0.08365 0.08468 0.09325 0.12544 Eigenvalues --- 0.14689 0.15150 0.15643 0.15939 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16046 0.16073 0.16195 0.16358 0.17154 Eigenvalues --- 0.17355 0.19342 0.20756 0.21964 0.22335 Eigenvalues --- 0.22784 0.23094 0.23367 0.23805 0.24024 Eigenvalues --- 0.24254 0.24746 0.24800 0.25008 0.25186 Eigenvalues --- 0.25401 0.25650 0.25920 0.26494 0.27480 Eigenvalues --- 0.28159 0.29043 0.29501 0.30545 0.31864 Eigenvalues --- 0.32474 0.33152 0.33914 0.34518 0.34539 Eigenvalues --- 0.34586 0.34664 0.34756 0.34930 0.35095 Eigenvalues --- 0.35489 0.35501 0.35524 0.35595 0.35655 Eigenvalues --- 0.35742 0.35745 0.36008 0.36068 0.36244 Eigenvalues --- 0.36455 0.40228 0.41659 0.42052 0.42706 Eigenvalues --- 0.43190 0.43488 0.44586 0.45812 0.46507 Eigenvalues --- 0.46813 0.46872 0.47559 0.47680 0.47918 Eigenvalues --- 0.47928 0.49243 0.49637 0.50199 0.51976 Eigenvalues --- 0.52700 0.53704 0.54982 0.56379 0.61030 Eigenvalues --- 0.64988 0.66188 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.62181177D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48770 0.51230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 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3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 -0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000035 0.000004 NO Predicted change in Energy=-4.519931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702644 2.596029 2 9 0 -3.549734 -0.996901 1.767339 3 9 0 -6.992073 -0.956247 -1.398009 4 8 0 -0.814858 0.235583 -1.266439 5 7 0 -2.117983 2.018926 0.700388 6 7 0 1.555442 -1.053179 0.250011 7 7 0 -1.848159 2.725549 -0.421961 8 7 0 -3.657541 3.572046 0.623953 9 7 0 8.632055 0.992292 -1.669873 10 6 0 -1.513917 -0.222742 -0.135144 11 6 0 -0.878892 -1.581463 0.288217 12 6 0 -1.366027 0.817233 1.003253 13 6 0 -2.998720 -0.432976 -0.467660 14 6 0 -0.818776 -2.562065 -0.887475 15 6 0 0.489166 -1.409258 0.897568 16 6 0 -3.943087 -0.804511 0.487842 17 6 0 -3.470897 -0.248782 -1.767164 18 6 0 2.658560 -0.984799 1.075107 19 6 0 -5.286273 -0.986576 0.208998 20 6 0 -4.810136 -0.420926 -2.100099 21 6 0 -3.202396 2.529645 1.300638 22 6 0 2.416983 -1.301286 2.383378 23 6 0 -5.695607 -0.786911 -1.100016 24 6 0 3.953515 -0.574079 0.498798 25 6 0 -2.798450 3.644441 -0.421829 26 6 0 5.151767 -0.726391 1.207589 27 6 0 3.989652 -0.016929 -0.785328 28 6 0 6.357029 -0.323175 0.655829 29 6 0 5.189555 0.387787 -1.348585 30 6 0 6.378877 0.237085 -0.626859 31 6 0 7.624958 0.654476 -1.203866 32 1 0 -1.530687 -1.998292 1.060832 33 1 0 -0.311709 1.081041 1.105844 34 1 0 -1.733437 0.429181 1.952124 35 1 0 -0.159703 -2.178733 -1.667178 36 1 0 -1.814760 -2.714494 -1.309948 37 1 0 -0.436481 -3.527472 -0.547842 38 1 0 -1.011852 1.182580 -1.366746 39 1 0 -2.757877 0.030809 -2.532853 40 1 0 -5.983273 -1.271797 0.986501 41 1 0 -5.164119 -0.275511 -3.113352 42 1 0 -3.611524 2.120435 2.212926 43 1 0 3.101845 -1.308157 3.218276 44 1 0 -2.866349 4.390496 -1.200325 45 1 0 5.152439 -1.174286 2.195034 46 1 0 3.063224 0.096823 -1.335511 47 1 0 7.280176 -0.445874 1.210563 48 1 0 5.209096 0.820846 -2.342205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600392 4.266424 6.292516 0.000000 5 N 5.073562 3.504784 6.083723 2.957508 0.000000 6 N 2.560131 5.326188 8.705480 3.094972 4.809857 7 N 5.960955 4.641663 6.400637 2.825028 1.353436 8 N 7.158819 4.711076 5.976025 4.773512 2.188211 9 N 9.348241 12.812779 15.747511 9.485755 11.056013 10 C 3.851200 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372224 2.392219 3.829887 12 C 3.663001 2.939981 6.368963 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920971 4.117755 6.399133 2.823201 5.019435 15 C 1.745161 4.152018 7.838612 3.014781 4.311444 16 C 5.233944 1.352351 3.588283 3.734315 3.368676 17 C 6.250863 3.613670 3.610466 2.745884 3.614096 18 C 2.534430 6.246779 9.962522 4.363119 5.654921 19 C 6.542094 2.333259 2.343746 4.864580 4.394607 20 C 7.399413 4.108216 2.353794 4.133793 4.587297 21 C 5.942319 3.574211 5.813415 4.189623 1.340555 22 C 1.715644 6.006152 10.146343 5.111548 5.867041 23 C 7.497145 3.587561 1.341007 4.989479 4.890151 24 C 3.981740 7.621465 11.115297 5.148689 6.605104 25 C 7.097854 5.186419 6.301249 4.033400 2.089188 26 C 4.705954 8.723681 12.422352 6.530453 7.787379 27 C 4.968838 8.019900 11.038840 4.835137 6.607213 28 C 6.079920 9.991662 13.521004 7.446025 8.792794 29 C 6.287146 9.380913 12.255649 6.006903 7.762668 30 C 6.759631 10.287479 13.446227 7.222111 8.782549 31 C 8.190713 11.680277 14.706792 8.450437 10.020619 32 H 2.775463 2.361882 6.079350 3.304361 4.075890 33 H 3.335205 3.903874 7.419373 2.568207 2.075247 34 H 3.345037 2.316634 6.387179 3.352672 2.059613 35 H 4.387727 4.968394 6.946093 2.533524 5.201977 36 H 4.787802 3.928098 5.468433 3.115229 5.151569 37 H 3.827742 4.632084 7.092938 3.849693 5.928580 38 H 5.213120 4.584046 6.351268 0.972456 2.489186 39 H 6.457843 4.491645 4.493391 2.328317 3.849146 40 H 6.948555 2.570484 2.608282 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393330 42 H 5.821965 3.149627 5.825198 4.845615 2.128084 43 H 2.452567 6.815102 11.105004 6.151127 6.682503 44 H 8.044104 6.188545 6.756355 4.634252 3.130033 45 H 4.439711 8.714483 12.666755 7.041176 8.080198 46 H 4.897771 7.386145 10.110483 3.881179 5.889335 47 H 6.780734 10.858204 14.517652 8.492909 9.729384 48 H 7.108155 9.844270 12.366005 6.147180 8.023643 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979093 2.254852 0.000000 9 N 7.612382 10.695623 12.765224 0.000000 10 C 3.202958 2.981006 4.423999 10.333076 0.000000 11 C 2.491290 4.471486 5.864493 10.045718 1.558402 12 C 3.549761 2.430094 3.603318 10.350744 1.548989 13 C 4.651892 3.361869 4.203078 11.779289 1.536036 14 C 3.034390 5.406958 6.926061 10.127379 2.553754 15 C 1.297330 4.929591 6.487175 8.869376 2.546891 16 C 5.509285 4.204496 4.387974 12.884814 2.574380 17 C 5.475412 3.645476 4.511209 12.166806 2.548321 18 C 1.379249 6.026476 7.801379 6.864871 4.410783 19 C 6.842162 5.098883 4.858600 14.183298 3.864265 20 C 6.814936 4.635705 4.969181 13.523121 3.842575 21 C 6.047932 2.199929 1.323503 12.298034 3.533846 22 C 2.314101 6.502058 7.984033 7.766368 4.791470 23 C 7.380460 5.253569 5.111388 14.448952 4.328487 24 C 2.458086 6.737563 8.667998 5.389378 5.515264 25 C 6.440138 1.321899 1.355337 11.800337 4.085011 26 C 3.735946 7.973097 9.819425 4.831777 6.818206 27 C 2.840971 6.460128 8.564250 4.832479 5.545663 28 C 4.873687 8.819379 10.745481 3.509286 7.911227 29 C 4.223585 7.473498 9.607368 3.509909 6.839717 30 C 5.069438 8.597590 10.649704 2.595193 7.921453 31 C 6.470616 9.728343 11.796098 1.159968 9.242874 32 H 3.327891 4.961264 5.978549 10.939912 2.140846 33 H 2.962026 2.720161 4.199038 9.365009 2.164533 34 H 3.988898 3.304957 3.917118 10.994516 2.197698 35 H 2.807883 5.334175 7.110247 9.346145 2.829651 36 H 4.068378 5.512142 6.830550 11.090796 2.771192 37 H 3.275126 6.411626 7.883622 10.194389 3.500347 38 H 3.768756 1.993184 4.083149 9.650546 1.934901 39 H 5.246341 3.541903 4.828579 11.462973 2.713067 40 H 7.577759 5.921293 5.385470 15.026318 4.725859 41 H 7.554435 5.219726 5.571438 13.929299 4.711314 42 H 6.373571 3.227732 2.152703 12.893955 3.924776 43 H 3.356631 7.350146 8.731335 7.731060 5.807651 44 H 7.161656 2.101098 2.150310 11.999232 4.923987 45 H 4.090986 8.430050 10.129745 5.633764 7.125691 46 H 2.471799 5.645038 7.815712 5.650269 4.742702 47 H 5.836442 9.800487 11.667110 3.491820 8.899258 48 H 4.856001 7.557782 9.745996 3.492575 7.152559 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900030 3.870701 2.495206 0.000000 16 C 3.167459 3.088194 1.393861 3.839507 4.492044 17 C 3.566388 3.638967 1.394844 3.627517 4.912189 18 C 3.672706 4.410191 5.889776 4.293176 2.217646 19 C 4.448053 4.387812 2.448925 4.862401 5.831679 20 C 4.744005 4.798512 2.438489 4.688912 6.168096 21 C 4.829584 2.528447 3.456225 6.032827 5.413415 22 C 3.915481 4.550168 6.181603 4.770553 2.436343 23 C 5.075357 5.073685 2.792551 5.194211 6.529095 24 C 4.940782 5.521572 7.020508 5.352439 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171636 26 C 6.159970 6.701206 8.326043 6.588351 4.722527 27 C 5.225226 5.707728 7.007950 5.441427 4.126029 28 C 7.353705 7.814527 9.423605 7.673760 5.972422 29 C 6.586586 6.977910 8.276324 6.709269 5.510738 30 C 7.537884 7.935829 9.402854 7.727183 6.302619 31 C 8.918588 9.259357 10.704537 9.041177 7.719751 32 H 1.093397 2.820924 2.634697 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183618 2.624189 34 H 2.746184 1.089004 2.863496 4.224628 3.071142 35 H 2.167379 4.190732 3.542108 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224363 2.424008 2.714042 3.780125 3.754703 39 H 3.753458 3.880690 2.130288 3.631856 4.938104 40 H 5.161221 5.067868 3.424289 5.643457 6.474509 41 H 5.624887 5.706666 3.422489 5.391184 7.023709 42 H 4.987568 2.864245 3.752463 6.271981 5.568174 43 H 4.950375 5.420839 7.181154 5.813841 3.495998 44 H 6.467615 4.458131 4.880595 7.254553 7.021238 45 H 6.338667 6.919313 8.607025 6.861720 4.846106 46 H 4.581857 5.060344 6.146627 4.726558 3.725680 47 H 8.289190 8.740438 10.415004 8.629777 6.866141 48 H 7.053638 7.377286 8.512005 7.063679 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796357 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510820 4.147670 6.837616 4.230607 4.780765 22 C 6.655098 7.280240 1.367515 8.010438 8.550313 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899971 7.769318 1.475714 9.253530 9.142172 25 C 4.683041 4.173644 7.310926 5.294670 4.836392 26 C 9.123623 9.133870 2.510060 10.488925 10.501124 27 C 8.072769 7.528449 2.483908 9.379322 8.906633 28 C 10.312724 10.122477 3.780504 11.670742 11.502620 29 C 9.391442 8.693897 3.763537 10.679790 10.060448 30 C 10.434099 9.927457 4.269713 11.758900 11.304753 31 C 11.781774 11.146801 5.704915 13.091567 12.513645 32 H 2.751928 3.850035 4.310123 3.981660 4.820203 33 H 4.138132 4.472480 3.618167 5.461288 5.724494 34 H 2.923811 4.160709 4.696610 4.203034 5.158417 35 H 4.565806 3.833890 4.109527 5.587753 4.990374 36 H 3.377848 3.005258 5.356391 4.164649 3.854488 37 H 4.558886 4.630792 4.321855 5.527155 5.584711 38 H 3.997520 2.873331 4.912443 5.045680 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411914 4.634014 7.088799 4.058821 5.147560 43 H 7.572318 8.317321 2.212292 8.917382 9.574536 44 H 5.567528 4.712715 8.037164 6.062601 5.266658 45 H 9.261740 9.535067 2.740360 10.627619 10.875138 46 H 7.295575 6.557477 2.672964 8.559986 7.927324 47 H 11.252226 11.157566 4.654903 12.617889 12.535420 48 H 9.716656 8.764533 4.630725 10.951172 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886638 0.000000 23 C 4.793619 8.843796 0.000000 24 C 7.841117 2.537992 9.782999 0.000000 25 C 2.091132 7.715578 5.337634 8.014518 0.000000 26 C 8.966742 3.031835 11.090276 1.400496 9.217652 27 C 7.909606 3.763451 9.720913 1.400251 7.721146 28 C 9.996848 4.411926 12.188686 2.421671 10.036240 29 C 9.057085 4.946481 10.951185 2.421943 8.675995 30 C 10.038520 5.208140 12.127061 2.794185 9.791601 31 C 11.270333 6.619391 13.398726 4.229410 10.871932 32 H 4.832633 4.221260 4.845955 5.693921 5.970423 33 H 3.239209 3.841006 6.110763 4.615199 3.884416 34 H 2.644659 4.517354 5.147157 5.954840 4.136157 35 H 6.343086 4.880187 5.736294 4.917818 6.513312 36 H 6.020108 5.791844 4.338275 6.412951 6.495572 37 H 6.910560 4.657275 5.956004 5.393519 7.551895 38 H 3.705133 5.655964 5.087986 5.587573 3.185210 39 H 4.597546 7.261059 3.369265 7.389153 4.185260 40 H 4.720479 8.515658 2.161347 9.973185 6.024607 41 H 5.585747 9.420157 2.144185 9.811627 5.311000 42 H 1.080328 6.933984 4.875618 8.211484 3.150494 43 H 7.625584 1.079879 9.813996 2.942749 8.520098 44 H 3.135364 8.552947 5.900873 8.604916 1.080400 45 H 9.182719 2.744872 11.344053 2.162148 9.658403 46 H 7.219827 4.025229 8.806451 2.146489 6.912281 47 H 10.897071 5.075222 13.184310 3.404368 10.998822 48 H 9.324350 5.884767 11.092360 3.404938 8.705246 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804003 6.148841 8.073791 7.527305 8.390853 33 H 5.755582 4.825327 6.829816 6.063722 6.962647 34 H 7.021091 6.359749 8.228126 7.669695 8.514558 35 H 6.211706 4.761114 7.162908 5.941640 7.047799 36 H 7.669618 6.422093 8.738467 7.660683 8.735795 37 H 6.492773 5.654287 7.607109 6.900922 7.786349 38 H 6.947054 5.176090 7.788357 6.252157 7.487607 39 H 8.782182 6.970314 9.663048 8.043109 9.335718 40 H 11.150581 10.206532 12.381125 11.534250 12.557962 41 H 11.193360 9.448708 12.122122 10.523922 11.818890 42 H 9.268786 8.446049 10.381128 9.651188 10.555544 43 H 2.929760 4.299339 4.258232 5.300093 5.283160 44 H 9.811767 8.161028 10.523056 8.996736 10.151547 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276920 3.312133 0.000000 34 H 9.878796 2.593865 1.778320 0.000000 35 H 8.297150 3.058463 4.282392 4.730455 0.000000 36 H 10.023447 2.492838 4.743554 4.531051 1.775913 37 H 9.105266 2.474573 4.897820 4.856648 1.774434 38 H 8.654473 4.034882 2.571811 3.478964 3.480638 39 H 10.486107 4.305557 4.508530 4.617704 3.518804 40 H 13.917334 4.512078 6.141395 4.678339 6.463629 41 H 12.964240 5.796000 6.571738 6.158345 5.545976 42 H 11.835626 4.756167 3.632458 2.540781 6.741893 43 H 6.623128 5.156666 4.671508 5.291639 5.938288 44 H 11.136669 6.907492 4.774631 5.187816 7.120299 45 H 4.583694 6.828585 6.010802 7.074278 6.644129 46 H 4.597578 5.588917 4.280078 5.824686 3.959220 47 H 2.675652 8.947834 7.744621 9.086301 8.163087 48 H 2.675797 8.059335 6.514294 8.172725 6.186852 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815209 0.000000 39 H 3.149867 4.689405 2.394783 0.000000 40 H 4.973083 6.181357 6.023020 4.948314 0.000000 41 H 4.518751 6.285511 4.734764 2.494155 4.297952 42 H 6.246242 7.042840 4.522380 5.255251 4.317007 43 H 6.830491 5.623945 6.644449 8.318934 9.355294 44 H 7.183227 8.308081 3.709122 4.560073 6.823414 45 H 7.949780 6.655590 7.499305 9.293991 11.201524 46 H 5.630177 5.099400 4.217355 5.943333 9.439490 47 H 9.706568 8.493234 8.834710 10.723941 13.291028 48 H 7.930872 7.348479 6.307341 8.008318 11.862907 41 42 43 44 45 41 H 0.000000 42 H 6.043207 0.000000 43 H 10.463367 7.604953 0.000000 44 H 5.541755 4.166382 9.360450 0.000000 45 H 11.636930 9.362829 2.295622 10.334226 0.000000 46 H 8.425469 7.825514 4.765757 7.322141 4.294797 47 H 13.175194 11.234759 4.715177 11.495862 2.455002 48 H 10.459457 10.012067 6.316021 8.902758 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627304 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 3103.0276600085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855398983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000467 -0.000003435 -0.000002250 2 9 0.000000376 -0.000002201 -0.000000368 3 9 -0.000000374 0.000001962 0.000000400 4 8 -0.000000284 0.000001621 0.000000491 5 7 0.000000088 -0.000000892 0.000003201 6 7 -0.000000156 -0.000000446 -0.000001476 7 7 0.000000035 0.000000750 0.000003970 8 7 0.000000328 -0.000000756 0.000005501 9 7 -0.000000410 0.000001862 -0.000000471 10 6 0.000000032 0.000000215 0.000000267 11 6 0.000000097 -0.000000396 -0.000001632 12 6 0.000000315 -0.000001421 0.000001383 13 6 -0.000000050 0.000000611 0.000000253 14 6 -0.000000259 0.000001103 -0.000003007 15 6 0.000000309 -0.000001039 -0.000001924 16 6 0.000000149 -0.000000528 -0.000000009 17 6 -0.000000508 0.000002359 0.000000394 18 6 0.000000228 -0.000001468 -0.000001823 19 6 -0.000000195 -0.000000165 -0.000000186 20 6 -0.000000472 0.000002769 0.000000661 21 6 0.000000286 -0.000001619 0.000004135 22 6 0.000000500 -0.000003129 -0.000002000 23 6 -0.000000085 0.000001478 0.000000494 24 6 0.000000133 -0.000000790 -0.000001467 25 6 0.000000013 0.000000453 0.000005340 26 6 0.000000267 -0.000001680 -0.000001951 27 6 -0.000000204 0.000000847 -0.000000777 28 6 0.000000080 -0.000001009 -0.000001686 29 6 -0.000000227 0.000001533 -0.000000500 30 6 -0.000000126 0.000000603 -0.000000975 31 6 -0.000000109 0.000001373 -0.000000753 32 1 0.000000207 -0.000001375 -0.000002091 33 1 0.000000304 -0.000001457 0.000001568 34 1 0.000000412 -0.000002488 0.000001032 35 1 -0.000000428 0.000002103 -0.000002629 36 1 -0.000000357 0.000001684 -0.000002987 37 1 -0.000000206 0.000000673 -0.000004328 38 1 -0.000000242 0.000001791 0.000001864 39 1 -0.000000487 0.000003326 0.000000792 40 1 0.000000234 -0.000001151 -0.000000191 41 1 -0.000000677 0.000004104 0.000000905 42 1 0.000000516 -0.000002785 0.000003639 43 1 0.000000708 -0.000004250 -0.000002227 44 1 -0.000000149 0.000001596 0.000006382 45 1 0.000000449 -0.000002967 -0.000002496 46 1 -0.000000301 0.000001570 -0.000000451 47 1 0.000000264 -0.000001749 -0.000002026 48 1 -0.000000487 0.000002813 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001755 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 0.000000053 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= 3.23D-11 DEPred=-4.52D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00317 0.00350 0.00529 0.00569 Eigenvalues --- 0.00787 0.00931 0.01201 0.01432 0.01486 Eigenvalues --- 0.01703 0.01836 0.01921 0.02072 0.02102 Eigenvalues --- 0.02152 0.02161 0.02164 0.02195 0.02201 Eigenvalues --- 0.02211 0.02216 0.02217 0.02232 0.02250 Eigenvalues --- 0.02257 0.02277 0.02288 0.02314 0.02467 Eigenvalues --- 0.02512 0.02547 0.02741 0.03321 0.03892 Eigenvalues --- 0.04928 0.05181 0.05349 0.05558 0.05613 Eigenvalues --- 0.05689 0.05958 0.06514 0.06579 0.06934 Eigenvalues --- 0.07584 0.08243 0.08447 0.09312 0.12504 Eigenvalues --- 0.14647 0.15175 0.15638 0.15937 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16033 0.16060 0.16183 0.16346 0.17167 Eigenvalues --- 0.17344 0.19298 0.20034 0.21971 0.22160 Eigenvalues --- 0.22773 0.22846 0.23320 0.23869 0.24026 Eigenvalues --- 0.24156 0.24735 0.24811 0.24971 0.25116 Eigenvalues --- 0.25326 0.25467 0.25836 0.26536 0.27201 Eigenvalues --- 0.28177 0.28885 0.29470 0.30562 0.31786 Eigenvalues --- 0.32479 0.32838 0.33215 0.34511 0.34538 Eigenvalues --- 0.34568 0.34667 0.34813 0.34878 0.35053 Eigenvalues --- 0.35443 0.35488 0.35529 0.35565 0.35645 Eigenvalues --- 0.35725 0.35741 0.36009 0.36078 0.36228 Eigenvalues --- 0.36385 0.40304 0.41532 0.42027 0.42698 Eigenvalues --- 0.43134 0.43499 0.44365 0.45683 0.46227 Eigenvalues --- 0.46565 0.46852 0.47488 0.47680 0.47782 Eigenvalues --- 0.47978 0.48914 0.49598 0.50103 0.51976 Eigenvalues --- 0.52689 0.53707 0.54797 0.56350 0.61090 Eigenvalues --- 0.64903 0.65982 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.94611200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66652 0.33348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 0.00000 -0.00000 2.00374 A46 2.07374 0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -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 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.825581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762560 -1.702628 2.596034 2 9 0 -3.549738 -0.996917 1.767333 3 9 0 -6.992067 -0.956250 -1.398026 4 8 0 -0.814855 0.235596 -1.266427 5 7 0 -2.117995 2.018926 0.700401 6 7 0 1.555445 -1.053174 0.250014 7 7 0 -1.848159 2.725560 -0.421940 8 7 0 -3.657567 3.572032 0.623949 9 7 0 8.632062 0.992263 -1.669891 10 6 0 -1.513917 -0.222735 -0.135136 11 6 0 -0.878889 -1.581456 0.288222 12 6 0 -1.366037 0.817235 1.003265 13 6 0 -2.998719 -0.432974 -0.467659 14 6 0 -0.818772 -2.562057 -0.887471 15 6 0 0.489169 -1.409248 0.897572 16 6 0 -3.943087 -0.804519 0.487836 17 6 0 -3.470892 -0.248770 -1.767164 18 6 0 2.658564 -0.984792 1.075109 19 6 0 -5.286271 -0.986587 0.208987 20 6 0 -4.810130 -0.420916 -2.100104 21 6 0 -3.202424 2.529631 1.300636 22 6 0 2.416987 -1.301273 2.383381 23 6 0 -5.695602 -0.786912 -1.100027 24 6 0 3.953519 -0.574078 0.498796 25 6 0 -2.798460 3.644442 -0.421817 26 6 0 5.151770 -0.726380 1.207591 27 6 0 3.989658 -0.016947 -0.785338 28 6 0 6.357033 -0.323171 0.655827 29 6 0 5.189561 0.387763 -1.348599 30 6 0 6.378883 0.237070 -0.626869 31 6 0 7.624965 0.654454 -1.203881 32 1 0 -1.530682 -1.998288 1.060838 33 1 0 -0.311720 1.081046 1.105863 34 1 0 -1.733451 0.429178 1.952132 35 1 0 -0.159702 -2.178722 -1.667174 36 1 0 -1.814756 -2.714489 -1.309942 37 1 0 -0.436473 -3.527463 -0.547839 38 1 0 -1.011847 1.182594 -1.366729 39 1 0 -2.757871 0.030831 -2.532847 40 1 0 -5.983273 -1.271817 0.986485 41 1 0 -5.164109 -0.275494 -3.113357 42 1 0 -3.611563 2.120411 2.212914 43 1 0 3.101850 -1.308143 3.218279 44 1 0 -2.866354 4.390502 -1.200310 45 1 0 5.152442 -1.174261 2.195042 46 1 0 3.063231 0.096798 -1.335523 47 1 0 7.280179 -0.445862 1.210563 48 1 0 5.209103 0.820807 -2.342225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754646 4.676620 0.000000 4 O 4.600386 4.266424 6.292516 0.000000 5 N 5.073558 3.504789 6.083720 2.957507 0.000000 6 N 2.560131 5.326192 8.705480 3.094971 4.809866 7 N 5.960945 4.641672 6.400645 2.825030 1.353436 8 N 7.158818 4.711077 5.976003 4.773504 2.188211 9 N 9.348242 12.812791 15.747508 9.485756 11.056041 10 C 3.851197 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108519 6.372226 2.392219 3.829886 12 C 3.662997 2.939983 6.368961 2.406992 1.449562 13 C 5.014524 2.369989 4.133549 2.419561 2.855145 14 C 3.920973 4.117745 6.399129 2.823205 5.019434 15 C 1.745161 4.152020 7.838614 3.014777 4.311445 16 C 5.233948 1.352351 3.588283 3.734315 3.368678 17 C 6.250864 3.613670 3.610466 2.745883 3.614091 18 C 2.534430 6.246786 9.962524 4.363115 5.654931 19 C 6.542099 2.333259 2.343746 4.864580 4.394608 20 C 7.399416 4.108215 2.353794 4.133793 4.587292 21 C 5.942320 3.574210 5.813393 4.189617 1.340555 22 C 1.715644 6.006159 10.146347 5.111542 5.867044 23 C 7.497150 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621473 11.115298 5.148688 6.605119 25 C 7.097848 5.186426 6.301245 4.033396 2.089188 26 C 4.705954 8.723689 12.422353 6.530450 7.787389 27 C 4.968839 8.019911 11.038839 4.835139 6.607240 28 C 6.079921 9.991671 13.521004 7.446023 8.792809 29 C 6.287146 9.380924 12.255647 6.006907 7.762697 30 C 6.759632 10.287490 13.446226 7.222112 8.782572 31 C 8.190714 11.680288 14.706790 8.450439 10.020645 32 H 2.775464 2.361878 6.079356 3.304361 4.075887 33 H 3.335195 3.903875 7.419372 2.568208 2.075247 34 H 3.345038 2.316635 6.387175 3.352672 2.059613 35 H 4.387730 4.968385 6.946085 2.533527 5.201978 36 H 4.787803 3.928084 5.468429 3.115236 5.151568 37 H 3.827746 4.632074 7.092937 3.849695 5.928579 38 H 5.213109 4.584049 6.351273 0.972456 2.489184 39 H 6.457843 4.491645 4.493392 2.328317 3.849137 40 H 6.948561 2.570483 2.608283 5.836133 5.084409 41 H 8.352201 5.191126 2.597541 4.752723 5.393322 42 H 5.821972 3.149619 5.825164 4.845607 2.128084 43 H 2.452567 6.815110 11.105010 6.151121 6.682505 44 H 8.044095 6.188554 6.756356 4.634249 3.130034 45 H 4.439711 8.714489 12.666758 7.041172 8.080201 46 H 4.897771 7.386156 10.110481 3.881184 5.889369 47 H 6.780734 10.858212 14.517653 8.492906 9.729395 48 H 7.108156 9.844282 12.366002 6.147186 8.023679 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612381 10.695641 12.765262 0.000000 10 C 3.202960 2.981009 4.423992 10.333082 0.000000 11 C 2.491290 4.471488 5.864487 10.045717 1.558402 12 C 3.549771 2.430093 3.603318 10.350767 1.548989 13 C 4.651893 3.361876 4.203065 11.779292 1.536036 14 C 3.034387 5.406963 6.926052 10.127370 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509287 4.204506 4.387966 12.884820 2.574380 17 C 5.475412 3.645480 4.511186 12.166803 2.548321 18 C 1.379249 6.026476 7.801391 6.864871 4.410785 19 C 6.842164 5.098894 4.858588 14.183301 3.864265 20 C 6.814935 4.635711 4.969155 13.523116 3.842576 21 C 6.047943 2.199929 1.323503 12.298072 3.533839 22 C 2.314101 6.502052 7.984041 7.766369 4.791469 23 C 7.380460 5.253578 5.111367 14.448950 4.328487 24 C 2.458086 6.737569 8.668018 5.389378 5.515268 25 C 6.440143 1.321899 1.355337 11.800363 4.085009 26 C 3.735947 7.973096 9.819440 4.831777 6.818208 27 C 2.840970 6.460148 8.564281 4.832479 5.545670 28 C 4.873688 8.819383 10.745503 3.509286 7.911230 29 C 4.223584 7.473520 9.607404 3.509909 6.839724 30 C 5.069438 8.597604 10.649735 2.595193 7.921459 31 C 6.470616 9.728360 11.796133 1.159968 9.242881 32 H 3.327891 4.961265 5.978543 10.939911 2.140846 33 H 2.962040 2.720157 4.199041 9.365037 2.164534 34 H 3.988911 3.304957 3.917119 10.994543 2.197698 35 H 2.807881 5.334180 7.110238 9.346136 2.829651 36 H 4.068376 5.512150 6.830537 11.090788 2.771192 37 H 3.275120 6.411630 7.883614 10.194373 3.500348 38 H 3.768753 1.993185 4.083143 9.650549 1.934901 39 H 5.246339 3.541902 4.828553 11.462967 2.713067 40 H 7.577761 5.921304 5.385463 15.026324 4.725859 41 H 7.554433 5.219729 5.571408 13.929291 4.711315 42 H 6.373585 3.227732 2.152703 12.894000 3.924766 43 H 3.356631 7.350138 8.731344 7.731062 5.807651 44 H 7.161658 2.101098 2.150310 11.999254 4.923986 45 H 4.090988 8.430042 10.129753 5.633764 7.125691 46 H 2.471797 5.645066 7.815748 5.650269 4.742712 47 H 5.836443 9.800487 11.667129 3.491820 8.899260 48 H 4.855999 7.557812 9.746039 3.492574 7.152568 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870701 2.495206 0.000000 16 C 3.167458 3.088194 1.393861 3.839499 4.492046 17 C 3.566391 3.638964 1.394844 3.627519 4.912190 18 C 3.672706 4.410201 5.889778 4.293174 2.217647 19 C 4.448052 4.387812 2.448925 4.862394 5.831681 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829579 2.528447 3.456210 6.032818 5.413417 22 C 3.915481 4.550172 6.181605 4.770553 2.436343 23 C 5.075358 5.073684 2.792551 5.194208 6.529097 24 C 4.940782 5.521587 7.020510 5.352435 3.585841 25 C 5.612390 3.475024 4.082588 6.531204 6.171635 26 C 6.159971 6.701217 8.326044 6.588350 4.722528 27 C 5.225224 5.707752 7.007953 5.441416 4.126028 28 C 7.353705 7.814540 9.423607 7.673757 5.972422 29 C 6.586585 6.977935 8.276327 6.709258 5.510737 30 C 7.537883 7.935849 9.402857 7.727176 6.302619 31 C 8.918587 9.259379 10.704540 9.041169 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624190 34 H 2.746183 1.089004 2.863494 4.224627 3.071148 35 H 2.167379 4.190734 3.542103 1.090530 2.755185 36 H 2.171114 4.245628 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714046 3.780129 3.754697 39 H 3.753462 3.880686 2.130287 3.631864 4.938104 40 H 5.161219 5.067868 3.424289 5.643448 6.474511 41 H 5.624891 5.706662 3.422489 5.391187 7.023711 42 H 4.987561 2.864246 3.752442 6.271967 5.568179 43 H 4.950375 5.420842 7.181156 5.813841 3.495998 44 H 6.467614 4.458130 4.880595 7.254552 7.021235 45 H 6.338669 6.919317 8.607026 6.861724 4.846108 46 H 4.581855 5.060373 6.146632 4.726542 3.725679 47 H 8.289191 8.740449 10.415006 8.629776 6.866141 48 H 7.053635 7.377316 8.512009 7.063664 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510809 4.147648 6.837632 4.230592 4.780740 22 C 6.655103 7.280240 1.367515 8.010443 8.550314 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769316 1.475714 9.253534 9.142171 25 C 4.683043 4.173634 7.310930 5.294672 4.836382 26 C 9.123627 9.133869 2.510061 10.488929 10.501123 27 C 8.072774 7.528448 2.483908 9.379326 8.906630 28 C 10.312729 10.122476 3.780504 11.670746 11.502618 29 C 9.391448 8.693895 3.763537 10.679793 10.060444 30 C 10.434104 9.927455 4.269713 11.758904 11.304749 31 C 11.781780 11.146799 5.704915 13.091571 12.513641 32 H 2.751929 3.850041 4.310123 3.981663 4.820210 33 H 4.138133 4.472479 3.618179 5.461288 5.724492 34 H 2.923810 4.160706 4.696624 4.203032 5.158413 35 H 4.565798 3.833887 4.109526 5.587744 4.990370 36 H 3.377837 3.005263 5.356389 4.164638 3.854490 37 H 4.558880 4.630797 4.321850 5.527149 5.584714 38 H 3.997524 2.873335 4.912437 5.045684 4.187605 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411893 4.633986 7.088820 4.058794 5.147526 43 H 7.572324 8.317322 2.212292 8.917388 9.574538 44 H 5.567534 4.712709 8.037165 6.062607 5.266653 45 H 9.261744 9.535066 2.740361 10.627623 10.875138 46 H 7.295581 6.557476 2.672964 8.559990 7.927321 47 H 11.252230 11.157564 4.654903 12.617893 12.535418 48 H 9.716662 8.764531 4.630725 10.951176 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886649 0.000000 23 C 4.793598 8.843800 0.000000 24 C 7.841140 2.537992 9.783000 0.000000 25 C 2.091132 7.715576 5.337631 8.014529 0.000000 26 C 8.966762 3.031835 11.090277 1.400496 9.217658 27 C 7.909638 3.763452 9.720913 1.400251 7.721170 28 C 9.996872 4.411926 12.188687 2.421671 10.036250 29 C 9.057122 4.946482 10.951184 2.421943 8.676023 30 C 10.038553 5.208141 12.127061 2.794185 9.791621 31 C 11.270369 6.619392 13.398725 4.229410 10.871956 32 H 4.832625 4.221260 4.845960 5.693920 5.970421 33 H 3.239213 3.841007 6.110762 4.615217 3.884415 34 H 2.644660 4.517363 5.147154 5.954858 4.136158 35 H 6.343078 4.880188 5.736287 4.917814 6.513309 36 H 6.020094 5.791844 4.338270 6.412947 6.495571 37 H 6.910552 4.657274 5.956003 5.393511 7.551893 38 H 3.705127 5.655954 5.087991 5.587570 3.185207 39 H 4.597523 7.261057 3.369265 7.389150 4.185245 40 H 4.720468 8.515665 2.161347 9.973190 6.024612 41 H 5.585720 9.420158 2.144185 9.811624 5.310987 42 H 1.080328 6.934002 4.875585 8.211512 3.150495 43 H 7.625597 1.079879 9.814001 2.942750 8.520097 44 H 3.135364 8.552943 5.900874 8.604922 1.080400 45 H 9.182731 2.744871 11.344055 2.162148 9.658400 46 H 7.219864 4.025231 8.806450 2.146489 6.912312 47 H 10.897093 5.075222 13.184311 3.404368 10.998829 48 H 9.324392 5.884768 11.092358 3.404938 8.705283 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804003 6.148840 8.073791 7.527303 8.390852 33 H 5.755594 4.825358 6.829833 6.063755 6.962673 34 H 7.021106 6.359775 8.228144 7.669722 8.514582 35 H 6.211707 4.761102 7.162906 5.941628 7.047792 36 H 7.669617 6.422084 8.738465 7.660673 8.735788 37 H 6.492770 5.654269 7.607103 6.900904 7.786336 38 H 6.947048 5.176095 7.788353 6.252163 7.487609 39 H 8.782179 6.970309 9.663044 8.043104 9.335713 40 H 11.150586 10.206537 12.381131 11.534255 12.557967 41 H 11.193358 9.448702 12.122118 10.523915 11.818884 42 H 9.268813 8.446086 10.381161 9.651230 10.555583 43 H 2.929759 4.299342 4.258233 5.300095 5.283161 44 H 9.811767 8.161048 10.523061 8.996760 10.151563 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276947 3.312128 0.000000 34 H 9.878821 2.593860 1.778320 0.000000 35 H 8.297141 3.058463 4.282399 4.730455 0.000000 36 H 10.023440 2.492837 4.743556 4.531046 1.775913 37 H 9.105251 2.474573 4.897821 4.856647 1.774434 38 H 8.654476 4.034882 2.571809 3.478963 3.480641 39 H 10.486101 4.305565 4.508528 4.617700 3.518806 40 H 13.917340 4.512078 6.141395 4.678338 6.463619 41 H 12.964232 5.796009 6.571736 6.158341 5.545973 42 H 11.835669 4.756156 3.632465 2.540783 6.741882 43 H 6.623130 5.156666 4.671507 5.291649 5.938289 44 H 11.136689 6.907491 4.774629 5.187816 7.120297 45 H 4.583694 6.828586 6.010805 7.074287 6.644134 46 H 4.597578 5.588915 4.280117 5.824715 3.959202 47 H 2.675652 8.947834 7.744633 9.086317 8.163088 48 H 2.675797 8.059333 6.514332 8.172756 6.186836 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149880 4.689414 2.394784 0.000000 40 H 4.973069 6.181349 6.023024 4.948314 0.000000 41 H 4.518758 6.285518 4.734767 2.494156 4.297952 42 H 6.246222 7.042828 4.522374 5.255225 4.316983 43 H 6.830491 5.623945 6.644438 8.318932 9.355302 44 H 7.183228 8.308080 3.709119 4.560060 6.823423 45 H 7.949783 6.655593 7.499295 9.293989 11.201530 46 H 5.630164 5.099376 4.217367 5.943329 9.439495 47 H 9.706568 8.493231 8.834704 10.723936 13.291034 48 H 7.930859 7.348456 6.307353 8.008313 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043172 0.000000 43 H 10.463367 7.604975 0.000000 44 H 5.541745 4.166383 9.360445 0.000000 45 H 11.636929 9.362850 2.295619 10.334219 0.000000 46 H 8.425463 7.825553 4.765759 7.322169 4.294797 47 H 13.175190 11.234790 4.715177 11.495863 2.455001 48 H 10.459448 10.012113 6.316023 8.902792 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275508635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854307276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2966 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 662. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003351 -0.000002234 2 9 0.000000344 -0.000002202 -0.000000390 3 9 -0.000000346 0.000001936 0.000000406 4 8 -0.000000225 0.000001607 0.000000591 5 7 0.000000193 -0.000000876 0.000003228 6 7 0.000000263 -0.000000302 -0.000001626 7 7 -0.000000141 0.000000300 0.000003796 8 7 0.000000387 -0.000000695 0.000005526 9 7 -0.000000425 0.000001896 -0.000000437 10 6 -0.000000052 0.000000146 0.000000130 11 6 -0.000000021 -0.000000369 -0.000001806 12 6 0.000000230 -0.000001271 0.000001438 13 6 -0.000000180 0.000000643 0.000000200 14 6 -0.000000262 0.000001110 -0.000003007 15 6 0.000000007 -0.000001330 -0.000001666 16 6 0.000000165 -0.000000556 -0.000000044 17 6 -0.000000368 0.000002306 0.000000573 18 6 0.000000337 -0.000001452 -0.000001564 19 6 0.000000029 -0.000000148 0.000000047 20 6 -0.000000398 0.000002792 0.000000593 21 6 0.000000406 -0.000001511 0.000004015 22 6 0.000000506 -0.000003176 -0.000002250 23 6 -0.000000282 0.000001556 0.000000329 24 6 0.000000048 -0.000000791 -0.000001512 25 6 -0.000000085 0.000000684 0.000005584 26 6 0.000000138 -0.000001723 -0.000001991 27 6 -0.000000165 0.000000839 -0.000000694 28 6 0.000000104 -0.000001133 -0.000001484 29 6 -0.000000497 0.000001580 -0.000000585 30 6 -0.000000232 0.000000601 -0.000000939 31 6 0.000000144 0.000001418 -0.000000896 32 1 0.000000197 -0.000001359 -0.000002103 33 1 0.000000301 -0.000001432 0.000001575 34 1 0.000000435 -0.000002501 0.000001071 35 1 -0.000000401 0.000002122 -0.000002652 36 1 -0.000000345 0.000001702 -0.000002964 37 1 -0.000000196 0.000000681 -0.000004315 38 1 -0.000000278 0.000001743 0.000001865 39 1 -0.000000548 0.000003250 0.000000755 40 1 0.000000183 -0.000001130 -0.000000197 41 1 -0.000000682 0.000004077 0.000000890 42 1 0.000000579 -0.000002732 0.000003652 43 1 0.000000646 -0.000004240 -0.000002281 44 1 -0.000000144 0.000001554 0.000006374 45 1 0.000000477 -0.000002994 -0.000002532 46 1 -0.000000242 0.000001618 -0.000000430 47 1 0.000000306 -0.000001773 -0.000002043 48 1 -0.000000462 0.000002885 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000091 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= -4.96D-11 DEPred=-9.83D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00114 0.00314 0.00399 0.00480 0.00668 Eigenvalues --- 0.00795 0.00940 0.01189 0.01422 0.01499 Eigenvalues --- 0.01711 0.01862 0.01923 0.02092 0.02102 Eigenvalues --- 0.02151 0.02160 0.02166 0.02194 0.02204 Eigenvalues --- 0.02210 0.02216 0.02223 0.02234 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02314 0.02467 Eigenvalues --- 0.02511 0.02585 0.02733 0.03437 0.03905 Eigenvalues --- 0.04946 0.05127 0.05350 0.05561 0.05613 Eigenvalues --- 0.05686 0.05997 0.06481 0.06574 0.06937 Eigenvalues --- 0.07592 0.08359 0.08414 0.09301 0.12446 Eigenvalues --- 0.14676 0.15297 0.15660 0.15944 0.15977 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16055 0.16163 0.16364 0.17133 Eigenvalues --- 0.17452 0.19323 0.19966 0.21943 0.22272 Eigenvalues --- 0.22678 0.23082 0.23403 0.23838 0.24083 Eigenvalues --- 0.24180 0.24693 0.24793 0.24905 0.25057 Eigenvalues --- 0.25268 0.25534 0.25884 0.26542 0.27185 Eigenvalues --- 0.28167 0.28833 0.29465 0.30198 0.31813 Eigenvalues --- 0.32236 0.32577 0.33362 0.34514 0.34519 Eigenvalues --- 0.34540 0.34606 0.34684 0.34864 0.35082 Eigenvalues --- 0.35419 0.35489 0.35527 0.35566 0.35651 Eigenvalues --- 0.35730 0.35742 0.35998 0.36061 0.36194 Eigenvalues --- 0.36294 0.40436 0.41498 0.42052 0.42699 Eigenvalues --- 0.43179 0.43464 0.44455 0.45790 0.46260 Eigenvalues --- 0.46557 0.46836 0.47405 0.47683 0.47806 Eigenvalues --- 0.47961 0.49002 0.49693 0.50207 0.51900 Eigenvalues --- 0.52676 0.53727 0.54888 0.56347 0.60795 Eigenvalues --- 0.64668 0.65401 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.87706590D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57943 0.42057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.022010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702661 2.596020 2 9 0 -3.549731 -0.996886 1.767342 3 9 0 -6.992080 -0.956231 -1.397995 4 8 0 -0.814860 0.235574 -1.266450 5 7 0 -2.117971 2.018922 0.700385 6 7 0 1.555440 -1.053187 0.250006 7 7 0 -1.848160 2.725540 -0.421970 8 7 0 -3.657521 3.572052 0.623970 9 7 0 8.632050 0.992319 -1.669856 10 6 0 -1.513916 -0.222747 -0.135152 11 6 0 -0.878894 -1.581472 0.288207 12 6 0 -1.366016 0.817227 1.003244 13 6 0 -2.998721 -0.432977 -0.467662 14 6 0 -0.818779 -2.562072 -0.887486 15 6 0 0.489164 -1.409269 0.897559 16 6 0 -3.943087 -0.804501 0.487845 17 6 0 -3.470901 -0.248788 -1.767166 18 6 0 2.658557 -0.984807 1.075104 19 6 0 -5.286275 -0.986561 0.209007 20 6 0 -4.810142 -0.420927 -2.100095 21 6 0 -3.202371 2.529650 1.300652 22 6 0 2.416977 -1.301299 2.383373 23 6 0 -5.695612 -0.786900 -1.100008 24 6 0 3.953511 -0.574081 0.498799 25 6 0 -2.798446 3.644438 -0.421825 26 6 0 5.151759 -0.726371 1.207600 27 6 0 3.989652 -0.016948 -0.785335 28 6 0 6.357021 -0.323147 0.655845 29 6 0 5.189554 0.387775 -1.348588 30 6 0 6.378873 0.237096 -0.626851 31 6 0 7.624953 0.654496 -1.203853 32 1 0 -1.530690 -1.998300 1.060821 33 1 0 -0.311696 1.081031 1.105827 34 1 0 -1.733420 0.429176 1.952117 35 1 0 -0.159703 -2.178742 -1.667187 36 1 0 -1.814763 -2.714496 -1.309962 37 1 0 -0.436489 -3.527481 -0.547853 38 1 0 -1.011856 1.182570 -1.366760 39 1 0 -2.757882 0.030796 -2.532858 40 1 0 -5.983274 -1.271773 0.986513 41 1 0 -5.164127 -0.275516 -3.113349 42 1 0 -3.611487 2.120445 2.212947 43 1 0 3.101838 -1.308172 3.218273 44 1 0 -2.866353 4.390491 -1.200322 45 1 0 5.152430 -1.174252 2.195051 46 1 0 3.063227 0.096788 -1.335526 47 1 0 7.280166 -0.445828 1.210587 48 1 0 5.209097 0.820822 -2.342214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754634 4.676620 0.000000 4 O 4.600397 4.266424 6.292515 0.000000 5 N 5.073560 3.504773 6.083722 2.957510 0.000000 6 N 2.560131 5.326186 8.705482 3.094975 4.809849 7 N 5.960959 4.641648 6.400623 2.825029 1.353436 8 N 7.158813 4.711063 5.976034 4.773520 2.188211 9 N 9.348241 12.812769 15.747514 9.485753 11.055989 10 C 3.851200 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108529 6.372225 2.392219 3.829887 12 C 3.662999 2.939977 6.368964 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855146 14 C 3.920970 4.117769 6.399140 2.823199 5.019436 15 C 1.745161 4.152018 7.838611 3.014784 4.311440 16 C 5.233939 1.352351 3.588283 3.734315 3.368670 17 C 6.250860 3.613670 3.610466 2.745883 3.614102 18 C 2.534430 6.246773 9.962521 4.363121 5.654910 19 C 6.542089 2.333259 2.343746 4.864579 4.394602 20 C 7.399409 4.108216 2.353794 4.133792 4.587302 21 C 5.942310 3.574202 5.813429 4.189631 1.340555 22 C 1.715644 6.006145 10.146338 5.111552 5.867032 23 C 7.497140 3.587561 1.341007 4.989478 4.890150 24 C 3.981740 7.621458 11.115297 5.148690 6.605088 25 C 7.097855 5.186403 6.301241 4.033405 2.089188 26 C 4.705953 8.723670 12.422351 6.530453 7.787353 27 C 4.968839 8.019896 11.038842 4.835140 6.607207 28 C 6.079920 9.991651 13.521004 7.446023 8.792767 29 C 6.287146 9.380907 12.255652 6.006905 7.762657 30 C 6.759631 10.287470 13.446229 7.222110 8.782528 31 C 8.190713 11.680267 14.706794 8.450436 10.020596 32 H 2.775463 2.361891 6.079347 3.304360 4.075890 33 H 3.335209 3.903872 7.419373 2.568204 2.075247 34 H 3.345028 2.316632 6.387183 3.352672 2.059612 35 H 4.387726 4.968406 6.946105 2.533523 5.201979 36 H 4.787802 3.928116 5.468442 3.115223 5.151570 37 H 3.827742 4.632096 7.092943 3.849692 5.928580 38 H 5.213128 4.584041 6.351261 0.972456 2.489189 39 H 6.457841 4.491645 4.493392 2.328316 3.849155 40 H 6.948549 2.570484 2.608282 5.836132 5.084399 41 H 8.352194 5.191126 2.597542 4.752722 5.393337 42 H 5.821949 3.149624 5.825225 4.845623 2.128084 43 H 2.452567 6.815092 11.104998 6.151131 6.682493 44 H 8.044107 6.188528 6.756341 4.634256 3.130033 45 H 4.439710 8.714471 12.666753 7.041176 8.080168 46 H 4.897772 7.386144 10.110487 3.881184 5.889341 47 H 6.780734 10.858191 14.517652 8.492907 9.729351 48 H 7.108156 9.844267 12.366010 6.147182 8.023639 6 7 8 9 10 6 N 0.000000 7 N 5.129798 0.000000 8 N 6.979087 2.254853 0.000000 9 N 7.612382 10.695610 12.765195 0.000000 10 C 3.202956 2.981004 4.424004 10.333070 0.000000 11 C 2.491290 4.471485 5.864496 10.045718 1.558402 12 C 3.549750 2.430094 3.603318 10.350722 1.548989 13 C 4.651892 3.361861 4.203086 11.779286 1.536036 14 C 3.034393 5.406956 6.926069 10.127387 2.553754 15 C 1.297330 4.929593 6.487172 8.869377 2.546891 16 C 5.509284 4.204483 4.387972 12.884809 2.574380 17 C 5.475413 3.645472 4.511228 12.166808 2.548321 18 C 1.379249 6.026475 7.801366 6.864871 4.410780 19 C 6.842162 5.098868 4.858599 14.183295 3.864265 20 C 6.814937 4.635698 4.969200 13.523125 3.842575 21 C 6.047921 2.199929 1.323503 12.298001 3.533851 22 C 2.314101 6.502059 7.984020 7.766368 4.791468 23 C 7.380461 5.253557 5.111397 14.448953 4.328487 24 C 2.458086 6.737559 8.667981 5.389378 5.515260 25 C 6.440137 1.321899 1.355336 11.800320 4.085012 26 C 3.735948 7.973083 9.819393 4.831777 6.818200 27 C 2.840969 6.460133 8.564246 4.832479 5.545660 28 C 4.873689 8.819363 10.745447 3.509286 7.911220 29 C 4.223584 7.473499 9.607359 3.509909 6.839713 30 C 5.069439 8.597581 10.649679 2.595193 7.921448 31 C 6.470617 9.728332 11.796071 1.159968 9.242868 32 H 3.327892 4.961262 5.978551 10.939912 2.140846 33 H 2.962012 2.720165 4.199037 9.364981 2.164533 34 H 3.988883 3.304957 3.917117 10.994489 2.197698 35 H 2.807885 5.334176 7.110257 9.346152 2.829653 36 H 4.068380 5.512136 6.830559 11.090802 2.771191 37 H 3.275132 6.411625 7.883627 10.194404 3.500348 38 H 3.768760 1.993186 4.083157 9.650544 1.934900 39 H 5.246342 3.541905 4.828603 11.462977 2.713067 40 H 7.577759 5.921276 5.385463 15.026314 4.725860 41 H 7.554436 5.219722 5.571463 13.929306 4.711314 42 H 6.373556 3.227731 2.152703 12.893914 3.924783 43 H 3.356631 7.350148 8.731318 7.731061 5.807649 44 H 7.161658 2.101098 2.150310 11.999221 4.923987 45 H 4.090989 8.430032 10.129705 5.633764 7.125684 46 H 2.471795 5.645055 7.815724 5.650269 4.742704 47 H 5.836444 9.800467 11.667067 3.491820 8.899250 48 H 4.855998 7.557788 9.745996 3.492575 7.152557 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075947 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167462 3.088192 1.393862 3.839517 4.492044 17 C 3.566385 3.638970 1.394844 3.627515 4.912188 18 C 3.672706 4.410179 5.889774 4.293179 2.217646 19 C 4.448055 4.387812 2.448925 4.862412 5.831679 20 C 4.744003 4.798515 2.438489 4.688913 6.168095 21 C 4.829587 2.528447 3.456235 6.032834 5.413409 22 C 3.915481 4.550159 6.181600 4.770555 2.436343 23 C 5.075358 5.073687 2.792551 5.194218 6.529094 24 C 4.940782 5.521556 7.020505 5.352443 3.585841 25 C 5.612393 3.475025 4.082588 6.531209 6.171637 26 C 6.159972 6.701183 8.326039 6.588362 4.722528 27 C 5.225224 5.707718 7.007949 5.441424 4.126028 28 C 7.353707 7.814502 9.423600 7.673771 5.972423 29 C 6.586584 6.977897 8.276323 6.709268 5.510737 30 C 7.537884 7.935809 9.402851 7.727190 6.302620 31 C 8.918588 9.259336 10.704534 9.041184 7.719751 32 H 1.093397 2.820926 2.634694 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183615 2.624185 34 H 2.746182 1.089004 2.863499 4.224628 3.071132 35 H 2.167379 4.190731 3.542116 1.090530 2.755184 36 H 2.171114 4.245629 2.704914 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726330 38 H 3.224363 2.424010 2.714038 3.780122 3.754708 39 H 3.753453 3.880694 2.130287 3.631850 4.938103 40 H 5.161225 5.067867 3.424289 5.643470 6.474509 41 H 5.624884 5.706669 3.422490 5.391183 7.023708 42 H 4.987572 2.864245 3.752480 6.271991 5.568165 43 H 4.950375 5.420829 7.181149 5.813843 3.495998 44 H 6.467615 4.458131 4.880589 7.254554 7.021240 45 H 6.338671 6.919287 8.607020 6.861736 4.846109 46 H 4.581853 5.060343 6.146630 4.726547 3.725678 47 H 8.289193 8.740409 10.414999 8.629792 6.866142 48 H 7.053635 7.377277 8.512006 7.063674 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630165 6.796357 0.000000 19 C 1.383853 2.783011 7.991900 0.000000 20 C 2.756148 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147690 6.837599 4.230612 4.780785 22 C 6.655092 7.280238 1.367515 8.010432 8.550310 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899967 7.769318 1.475714 9.253527 9.142173 25 C 4.683029 4.173649 7.310922 5.294657 4.836394 26 C 9.123617 9.133870 2.510061 10.488920 10.501125 27 C 8.072767 7.528452 2.483908 9.379322 8.906636 28 C 10.312718 10.122478 3.780504 11.670737 11.502621 29 C 9.391440 8.693900 3.763537 10.679789 10.060452 30 C 10.434094 9.927459 4.269713 11.758897 11.304755 31 C 11.781769 11.146803 5.704915 13.091564 12.513648 32 H 2.751929 3.850029 4.310123 3.981660 4.820198 33 H 4.138132 4.472481 3.618153 5.461287 5.724495 34 H 2.923813 4.160714 4.696590 4.203037 5.158422 35 H 4.565818 3.833895 4.109529 5.587766 4.990382 36 H 3.377862 3.005253 5.356393 4.164663 3.854487 37 H 4.558894 4.630789 4.321862 5.527163 5.584709 38 H 3.997515 2.873327 4.912449 5.045673 4.187596 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647048 1.082437 3.409886 41 H 3.839188 2.163316 8.901719 3.399787 1.083112 42 H 3.411927 4.634040 7.088774 4.058839 5.147589 43 H 7.572311 8.317319 2.212292 8.917374 9.574533 44 H 5.567514 4.712717 8.037165 6.062583 5.266654 45 H 9.261733 9.535066 2.740361 10.627613 10.875138 46 H 7.295576 6.557481 2.672964 8.559988 7.927329 47 H 11.252218 11.157565 4.654903 12.617883 12.535421 48 H 9.716655 8.764537 4.630725 10.951173 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793634 8.843792 0.000000 24 C 7.841095 2.537992 9.782998 0.000000 25 C 2.091132 7.715574 5.337627 8.014510 0.000000 26 C 8.966707 3.031834 11.090274 1.400496 9.217633 27 C 7.909595 3.763452 9.720915 1.400251 7.721150 28 C 9.996810 4.411924 12.188685 2.421671 10.036218 29 C 9.057070 4.946483 10.951187 2.421943 8.675995 30 C 10.038491 5.208140 12.127062 2.794185 9.791587 31 C 11.270302 6.619391 13.398727 4.229411 10.871917 32 H 4.832636 4.221260 4.845951 5.693921 5.970422 33 H 3.239206 3.840999 6.110764 4.615179 3.884418 34 H 2.644658 4.517336 5.147162 5.954817 4.136156 35 H 6.343095 4.880187 5.736306 4.917821 6.513318 36 H 6.020119 5.791846 4.338283 6.412954 6.495573 37 H 6.910565 4.657279 5.956008 5.393529 7.551897 38 H 3.705140 5.655971 5.087980 5.587576 3.185216 39 H 4.597569 7.261059 3.369265 7.389156 4.185274 40 H 4.720479 8.515651 2.161347 9.973181 6.024590 41 H 5.585771 9.420155 2.144185 9.811630 5.311006 42 H 1.080328 6.933957 4.875644 8.211454 3.150494 43 H 7.625563 1.079879 9.813990 2.942750 8.520094 44 H 3.135364 8.552948 5.900860 8.604914 1.080400 45 H 9.182676 2.744869 11.344050 2.162148 9.658376 46 H 7.219832 4.025232 8.806454 2.146489 6.912299 47 H 10.897025 5.075220 13.184308 3.404368 10.998793 48 H 9.324343 5.884769 11.092364 3.404938 8.705254 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804005 6.148839 8.073793 7.527303 8.390853 33 H 5.755554 4.825313 6.829786 6.063704 6.962622 34 H 7.021060 6.359734 8.228095 7.669677 8.514532 35 H 6.211716 4.761109 7.162918 5.941638 7.047804 36 H 7.669628 6.422089 8.738478 7.660681 8.735800 37 H 6.492793 5.654287 7.607130 6.900925 7.786362 38 H 6.947053 5.176097 7.788354 6.252161 7.487607 39 H 8.782184 6.970318 9.663051 8.043113 9.335722 40 H 11.150575 10.206531 12.381119 11.534249 12.557958 41 H 11.193363 9.448713 12.122126 10.523927 11.818895 42 H 9.268741 8.446032 10.381082 9.651166 10.555507 43 H 2.929757 4.299343 4.258230 5.300096 5.283160 44 H 9.811753 8.161038 10.523040 8.996741 10.151539 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276893 3.312138 0.000000 34 H 9.878769 2.593867 1.778320 0.000000 35 H 8.297156 3.058463 4.282386 4.730453 0.000000 36 H 10.023453 2.492839 4.743551 4.531054 1.775913 37 H 9.105280 2.474571 4.897818 4.856647 1.774434 38 H 8.654472 4.034882 2.571813 3.478966 3.480637 39 H 10.486111 4.305550 4.508531 4.617709 3.518803 40 H 13.917330 4.512080 6.141394 4.678342 6.463644 41 H 12.964246 5.795994 6.571739 6.158351 5.545982 42 H 11.835587 4.756172 3.632453 2.540779 6.741903 43 H 6.623129 5.156665 4.671502 5.291621 5.938288 44 H 11.136659 6.907490 4.774633 5.187815 7.120305 45 H 4.583694 6.828589 6.010772 7.074244 6.644143 46 H 4.597578 5.588913 4.280075 5.824680 3.959206 47 H 2.675652 8.947837 7.744588 9.086266 8.163101 48 H 2.675797 8.059332 6.514281 8.172711 6.186846 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979323 4.815208 0.000000 39 H 3.149854 4.689397 2.394780 0.000000 40 H 4.973101 6.181369 6.023013 4.948314 0.000000 41 H 4.518747 6.285507 4.734758 2.494155 4.297952 42 H 6.246259 7.042847 4.522388 5.255277 4.317020 43 H 6.830492 5.623949 6.644457 8.318934 9.355284 44 H 7.183224 8.308082 3.709126 4.560083 6.823392 45 H 7.949795 6.655617 7.499302 9.293993 11.201517 46 H 5.630165 5.099388 4.217369 5.943338 9.439492 47 H 9.706582 8.493260 8.834706 10.723943 13.291021 48 H 7.930865 7.348477 6.307348 8.008324 11.862906 41 42 43 44 45 41 H 0.000000 42 H 6.043239 0.000000 43 H 10.463364 7.604921 0.000000 44 H 5.541756 4.166382 9.360451 0.000000 45 H 11.636932 9.362777 2.295614 10.334206 0.000000 46 H 8.425474 7.825513 4.765761 7.322164 4.294797 47 H 13.175198 11.234704 4.715173 11.495839 2.455001 48 H 10.459464 10.012054 6.316024 8.902772 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627304 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 3103.0280203125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9859002090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000452 -0.000003388 -0.000002283 2 9 0.000000377 -0.000002228 -0.000000354 3 9 -0.000000456 0.000001940 0.000000357 4 8 -0.000000309 0.000001673 0.000000510 5 7 0.000000008 -0.000000874 0.000003339 6 7 -0.000000232 -0.000000472 -0.000001374 7 7 -0.000000033 0.000000704 0.000004080 8 7 0.000000396 -0.000000822 0.000005412 9 7 -0.000000485 0.000001821 -0.000000447 10 6 -0.000000043 0.000000197 0.000000320 11 6 0.000000116 -0.000000391 -0.000001668 12 6 0.000000314 -0.000001331 0.000001327 13 6 -0.000000125 0.000000594 0.000000321 14 6 -0.000000274 0.000001149 -0.000002951 15 6 0.000000352 -0.000001074 -0.000001986 16 6 0.000000307 -0.000000482 -0.000000131 17 6 -0.000000476 0.000002374 0.000000425 18 6 0.000000260 -0.000001407 -0.000001765 19 6 -0.000000274 -0.000000176 -0.000000259 20 6 -0.000000442 0.000002773 0.000000626 21 6 0.000000401 -0.000001841 0.000004125 22 6 0.000000519 -0.000003174 -0.000002015 23 6 -0.000000001 0.000001479 0.000000644 24 6 0.000000139 -0.000000817 -0.000001518 25 6 0.000000056 0.000000648 0.000005196 26 6 0.000000277 -0.000001613 -0.000002013 27 6 -0.000000182 0.000000847 -0.000000750 28 6 0.000000052 -0.000001000 -0.000001825 29 6 -0.000000173 0.000001530 -0.000000419 30 6 -0.000000187 0.000000553 -0.000000913 31 6 -0.000000013 0.000001424 -0.000000792 32 1 0.000000182 -0.000001394 -0.000002071 33 1 0.000000284 -0.000001433 0.000001568 34 1 0.000000403 -0.000002484 0.000001014 35 1 -0.000000433 0.000002105 -0.000002624 36 1 -0.000000375 0.000001680 -0.000003000 37 1 -0.000000193 0.000000661 -0.000004341 38 1 -0.000000187 0.000001782 0.000001858 39 1 -0.000000522 0.000003304 0.000000798 40 1 0.000000253 -0.000001149 -0.000000187 41 1 -0.000000687 0.000004102 0.000000903 42 1 0.000000475 -0.000002796 0.000003641 43 1 0.000000720 -0.000004260 -0.000002230 44 1 -0.000000167 0.000001619 0.000006370 45 1 0.000000453 -0.000003016 -0.000002463 46 1 -0.000000310 0.000001601 -0.000000436 47 1 0.000000262 -0.000001774 -0.000002048 48 1 -0.000000476 0.000002835 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001758 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 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= -1.41D-11 DEPred=-4.02D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00319 0.00343 0.00513 0.00583 Eigenvalues --- 0.00792 0.00931 0.01195 0.01413 0.01487 Eigenvalues --- 0.01720 0.01844 0.01925 0.02081 0.02102 Eigenvalues --- 0.02152 0.02160 0.02172 0.02193 0.02203 Eigenvalues --- 0.02210 0.02215 0.02216 0.02228 0.02251 Eigenvalues --- 0.02258 0.02276 0.02288 0.02314 0.02472 Eigenvalues --- 0.02511 0.02557 0.02728 0.03350 0.03880 Eigenvalues --- 0.04929 0.05142 0.05342 0.05571 0.05613 Eigenvalues --- 0.05685 0.05962 0.06507 0.06567 0.07048 Eigenvalues --- 0.07549 0.08278 0.08395 0.09307 0.12494 Eigenvalues --- 0.14576 0.15288 0.15620 0.15918 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16056 0.16172 0.16353 0.17143 Eigenvalues --- 0.17387 0.19282 0.20071 0.21943 0.22194 Eigenvalues --- 0.22695 0.22896 0.23312 0.23819 0.23923 Eigenvalues --- 0.24149 0.24708 0.24779 0.24884 0.25041 Eigenvalues --- 0.25274 0.25514 0.25850 0.26528 0.27230 Eigenvalues --- 0.28072 0.28985 0.29503 0.30492 0.31826 Eigenvalues --- 0.32378 0.32872 0.33398 0.34511 0.34537 Eigenvalues --- 0.34561 0.34658 0.34813 0.34876 0.35041 Eigenvalues --- 0.35429 0.35488 0.35525 0.35564 0.35645 Eigenvalues --- 0.35722 0.35735 0.36001 0.36073 0.36225 Eigenvalues --- 0.36427 0.40321 0.41534 0.42028 0.42686 Eigenvalues --- 0.43126 0.43494 0.44262 0.45636 0.46235 Eigenvalues --- 0.46568 0.46816 0.47383 0.47677 0.47778 Eigenvalues --- 0.47973 0.48914 0.49604 0.49959 0.51921 Eigenvalues --- 0.52694 0.53683 0.54801 0.56355 0.61097 Eigenvalues --- 0.65049 0.65934 1.28673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.51652917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68927 0.31073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000009 0.000004 NO Predicted change in Energy=-8.383918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702654 2.596024 2 9 0 -3.549733 -0.996899 1.767339 3 9 0 -6.992076 -0.956238 -1.398004 4 8 0 -0.814859 0.235579 -1.266443 5 7 0 -2.117978 2.018923 0.700388 6 7 0 1.555441 -1.053182 0.250009 7 7 0 -1.848156 2.725546 -0.421962 8 7 0 -3.657531 3.572049 0.623960 9 7 0 8.632052 0.992306 -1.669867 10 6 0 -1.513917 -0.222745 -0.135147 11 6 0 -0.878893 -1.581467 0.288213 12 6 0 -1.366023 0.817229 1.003251 13 6 0 -2.998721 -0.432977 -0.467661 14 6 0 -0.818778 -2.562068 -0.887480 15 6 0 0.489165 -1.409263 0.897564 16 6 0 -3.943087 -0.804509 0.487843 17 6 0 -3.470899 -0.248782 -1.767165 18 6 0 2.658559 -0.984803 1.075106 19 6 0 -5.286274 -0.986571 0.209001 20 6 0 -4.810139 -0.420923 -2.100097 21 6 0 -3.202387 2.529647 1.300643 22 6 0 2.416981 -1.301294 2.383376 23 6 0 -5.695609 -0.786905 -1.100013 24 6 0 3.953513 -0.574080 0.498798 25 6 0 -2.798444 3.644441 -0.421825 26 6 0 5.151763 -0.726375 1.207596 27 6 0 3.989652 -0.016945 -0.785334 28 6 0 6.357024 -0.323155 0.655838 29 6 0 5.189555 0.387775 -1.348590 30 6 0 6.378875 0.237090 -0.626857 31 6 0 7.624956 0.654486 -1.203862 32 1 0 -1.530688 -1.998297 1.060828 33 1 0 -0.311704 1.081035 1.105840 34 1 0 -1.733433 0.429177 1.952121 35 1 0 -0.159705 -2.178736 -1.667182 36 1 0 -1.814762 -2.714496 -1.309953 37 1 0 -0.436484 -3.527476 -0.547848 38 1 0 -1.011851 1.182576 -1.366749 39 1 0 -2.757879 0.030808 -2.532854 40 1 0 -5.983273 -1.271790 0.986505 41 1 0 -5.164123 -0.275508 -3.113350 42 1 0 -3.611512 2.120438 2.212933 43 1 0 3.101843 -1.308168 3.218274 44 1 0 -2.866345 4.390496 -1.200321 45 1 0 5.152434 -1.174258 2.195047 46 1 0 3.063227 0.096794 -1.335523 47 1 0 7.280170 -0.445841 1.210578 48 1 0 5.209097 0.820823 -2.342215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600395 4.266424 6.292516 0.000000 5 N 5.073562 3.504782 6.083722 2.957509 0.000000 6 N 2.560131 5.326187 8.705481 3.094973 4.809853 7 N 5.960957 4.641660 6.400633 2.825028 1.353436 8 N 7.158819 4.711075 5.976029 4.773514 2.188211 9 N 9.348242 12.812775 15.747511 9.485753 11.056002 10 C 3.851201 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372225 2.392219 3.829887 12 C 3.663002 2.939980 6.368962 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920970 4.117759 6.399136 2.823200 5.019435 15 C 1.745161 4.152018 7.838612 3.014782 4.311442 16 C 5.233943 1.352351 3.588283 3.734315 3.368674 17 C 6.250863 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246777 9.962522 4.363120 5.654917 19 C 6.542093 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587297 21 C 5.942317 3.574211 5.813419 4.189626 1.340555 22 C 1.715644 6.006150 10.146342 5.111550 5.867038 23 C 7.497144 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621462 11.115298 5.148689 6.605097 25 C 7.097855 5.186417 6.301248 4.033402 2.089188 26 C 4.705954 8.723676 12.422352 6.530452 7.787365 27 C 4.968839 8.019900 11.038841 4.835138 6.607214 28 C 6.079920 9.991657 13.521004 7.446023 8.792780 29 C 6.287146 9.380911 12.255650 6.006904 7.762666 30 C 6.759632 10.287476 13.446227 7.222110 8.782540 31 C 8.190714 11.680273 14.706793 8.450436 10.020609 32 H 2.775463 2.361885 6.079351 3.304361 4.075890 33 H 3.335207 3.903873 7.419373 2.568206 2.075247 34 H 3.345036 2.316633 6.387179 3.352672 2.059612 35 H 4.387727 4.968397 6.946097 2.533523 5.201977 36 H 4.787801 3.928103 5.468438 3.115228 5.151569 37 H 3.827741 4.632087 7.092942 3.849692 5.928580 38 H 5.213122 4.584045 6.351268 0.972456 2.489186 39 H 6.457843 4.491645 4.493392 2.328316 3.849146 40 H 6.948553 2.570483 2.608283 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752723 5.393330 42 H 5.821962 3.149629 5.825205 4.845618 2.128084 43 H 2.452567 6.815098 11.105003 6.151130 6.682501 44 H 8.044105 6.188543 6.756353 4.634253 3.130034 45 H 4.439711 8.714477 12.666755 7.041175 8.080180 46 H 4.897772 7.386146 10.110485 3.881183 5.889345 47 H 6.780734 10.858198 14.517652 8.492906 9.729365 48 H 7.108156 9.844270 12.366006 6.147181 8.023646 6 7 8 9 10 6 N 0.000000 7 N 5.129796 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612382 10.695614 12.765209 0.000000 10 C 3.202957 2.981006 4.424001 10.333073 0.000000 11 C 2.491290 4.471486 5.864494 10.045718 1.558402 12 C 3.549756 2.430094 3.603318 10.350735 1.548989 13 C 4.651892 3.361867 4.203082 11.779287 1.536036 14 C 3.034392 5.406957 6.926064 10.127383 2.553754 15 C 1.297330 4.929591 6.487173 8.869376 2.546891 16 C 5.509285 4.204493 4.387976 12.884812 2.574380 17 C 5.475413 3.645475 4.511215 12.166806 2.548321 18 C 1.379249 6.026474 7.801373 6.864871 4.410782 19 C 6.842162 5.098880 4.858602 14.183296 3.864265 20 C 6.814937 4.635703 4.969187 13.523121 3.842575 21 C 6.047927 2.199929 1.323503 12.298019 3.533848 22 C 2.314101 6.502058 7.984028 7.766369 4.791470 23 C 7.380461 5.253566 5.111392 14.448952 4.328487 24 C 2.458086 6.737559 8.667990 5.389378 5.515262 25 C 6.440136 1.321899 1.355336 11.800325 4.085012 26 C 3.735948 7.973085 9.819406 4.831777 6.818203 27 C 2.840969 6.460132 8.564251 4.832479 5.545662 28 C 4.873688 8.819366 10.745461 3.509287 7.911223 29 C 4.223584 7.473499 9.607366 3.509909 6.839716 30 C 5.069438 8.597583 10.649691 2.595194 7.921451 31 C 6.470617 9.728335 11.796084 1.159968 9.242872 32 H 3.327891 4.961264 5.978551 10.939912 2.140846 33 H 2.962020 2.720162 4.199037 9.364998 2.164533 34 H 3.988893 3.304957 3.917118 10.994507 2.197698 35 H 2.807885 5.334175 7.110250 9.346149 2.829652 36 H 4.068380 5.512141 6.830554 11.090799 2.771191 37 H 3.275129 6.411626 7.883625 10.194395 3.500348 38 H 3.768755 1.993184 4.083151 9.650541 1.934901 39 H 5.246341 3.541902 4.828585 11.462973 2.713067 40 H 7.577759 5.921289 5.385471 15.026316 4.725859 41 H 7.554436 5.219724 5.571445 13.929301 4.711314 42 H 6.373566 3.227732 2.152703 12.893939 3.924779 43 H 3.356631 7.350147 8.731330 7.731062 5.807651 44 H 7.161654 2.101098 2.150310 11.999221 4.923987 45 H 4.090989 8.430034 10.129720 5.633764 7.125687 46 H 2.471796 5.645052 7.815724 5.650269 4.742705 47 H 5.836444 9.800470 11.667084 3.491821 8.899253 48 H 4.855998 7.557788 9.746000 3.492575 7.152559 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839510 4.492044 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410187 5.889776 4.293178 2.217647 19 C 4.448054 4.387812 2.448925 4.862405 5.831679 20 C 4.744005 4.798512 2.438489 4.688913 6.168096 21 C 4.829586 2.528447 3.456229 6.032830 5.413413 22 C 3.915481 4.550166 6.181603 4.770554 2.436343 23 C 5.075358 5.073685 2.792551 5.194214 6.529095 24 C 4.940782 5.521566 7.020507 5.352441 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171636 26 C 6.159972 6.701195 8.326041 6.588358 4.722528 27 C 5.225224 5.707727 7.007950 5.441423 4.126028 28 C 7.353706 7.814515 9.423602 7.673767 5.972423 29 C 6.586585 6.977908 8.276324 6.709266 5.510737 30 C 7.537884 7.935821 9.402852 7.727186 6.302620 31 C 8.918588 9.259349 10.704535 9.041181 7.719751 32 H 1.093397 2.820925 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071139 35 H 2.167379 4.190731 3.542110 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780124 3.754703 39 H 3.753457 3.880690 2.130287 3.631856 4.938104 40 H 5.161222 5.067867 3.424289 5.643461 6.474509 41 H 5.624887 5.706666 3.422489 5.391185 7.023710 42 H 4.987570 2.864246 3.752468 6.271984 5.568172 43 H 4.950375 5.420837 7.181153 5.813841 3.495998 44 H 6.467616 4.458131 4.880595 7.254554 7.021238 45 H 6.338671 6.919299 8.607023 6.861732 4.846109 46 H 4.581854 5.060350 6.146629 4.726547 3.725678 47 H 8.289192 8.740423 10.415001 8.629787 6.866142 48 H 7.053635 7.377287 8.512006 7.063673 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796358 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147675 6.837610 4.230610 4.780770 22 C 6.655096 7.280240 1.367515 8.010436 8.550312 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899969 7.769318 1.475714 9.253529 9.142173 25 C 4.683039 4.173645 7.310923 5.294668 4.836393 26 C 9.123620 9.133870 2.510061 10.488923 10.501125 27 C 8.072768 7.528450 2.483908 9.379322 8.906634 28 C 10.312721 10.122477 3.780504 11.670740 11.502620 29 C 9.391441 8.693898 3.763537 10.679789 10.060449 30 C 10.434097 9.927457 4.269713 11.758898 11.304753 31 C 11.781772 11.146802 5.704916 13.091566 12.513645 32 H 2.751929 3.850034 4.310123 3.981661 4.820203 33 H 4.138132 4.472480 3.618162 5.461287 5.724493 34 H 2.923810 4.160709 4.696604 4.203034 5.158417 35 H 4.565809 3.833892 4.109529 5.587757 4.990377 36 H 3.377853 3.005258 5.356392 4.164654 3.854490 37 H 4.558889 4.630793 4.321858 5.527158 5.584712 38 H 3.997520 2.873332 4.912443 5.045679 4.187601 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411919 4.634021 7.088791 4.058827 5.147567 43 H 7.572316 8.317321 2.212292 8.917379 9.574536 44 H 5.567526 4.712717 8.037162 6.062598 5.266658 45 H 9.261737 9.535067 2.740361 10.627617 10.875139 46 H 7.295577 6.557479 2.672964 8.559988 7.927326 47 H 11.252222 11.157565 4.654903 12.617886 12.535420 48 H 9.716656 8.764534 4.630725 10.951172 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793624 8.843795 0.000000 24 C 7.841109 2.537992 9.782999 0.000000 25 C 2.091132 7.715576 5.337634 8.014512 0.000000 26 C 8.966724 3.031835 11.090275 1.400496 9.217638 27 C 7.909606 3.763452 9.720913 1.400251 7.721149 28 C 9.996829 4.411925 12.188686 2.421671 10.036224 29 C 9.057082 4.946483 10.951185 2.421943 8.675996 30 C 10.038508 5.208140 12.127061 2.794186 9.791591 31 C 11.270320 6.619392 13.398726 4.229411 10.871922 32 H 4.832635 4.221260 4.845955 5.693921 5.970424 33 H 3.239208 3.841004 6.110763 4.615191 3.884416 34 H 2.644659 4.517349 5.147157 5.954832 4.136157 35 H 6.343089 4.880188 5.736298 4.917820 6.513314 36 H 6.020112 5.791845 4.338278 6.412952 6.495574 37 H 6.910562 4.657276 5.956007 5.393523 7.551896 38 H 3.705135 5.655965 5.087986 5.587571 3.185212 39 H 4.597551 7.261060 3.369265 7.389154 4.185263 40 H 4.720480 8.515656 2.161347 9.973183 6.024604 41 H 5.585753 9.420157 2.144185 9.811628 5.311001 42 H 1.080328 6.933976 4.875625 8.211473 3.150495 43 H 7.625578 1.079879 9.813995 2.942750 8.520097 44 H 3.135364 8.552947 5.900871 8.604912 1.080400 45 H 9.182696 2.744870 11.344052 2.162148 9.658383 46 H 7.219837 4.025232 8.806452 2.146489 6.912295 47 H 10.897047 5.075221 13.184309 3.404368 10.998801 48 H 9.324352 5.884768 11.092361 3.404938 8.705253 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804004 6.148839 8.073792 7.527303 8.390853 33 H 5.755567 4.825326 6.829802 6.063719 6.962638 34 H 7.021078 6.359748 8.228113 7.669691 8.514549 35 H 6.211714 4.761109 7.162916 5.941637 7.047802 36 H 7.669625 6.422089 8.738474 7.660681 8.735797 37 H 6.492785 5.654282 7.607121 6.900919 7.786354 38 H 6.947049 5.176092 7.788351 6.252157 7.487604 39 H 8.782183 6.970315 9.663049 8.043110 9.335719 40 H 11.150578 10.206532 12.381122 11.534249 12.557960 41 H 11.193362 9.448709 12.122123 10.523923 11.818891 42 H 9.268766 8.446047 10.381108 9.651184 10.555531 43 H 2.929758 4.299342 4.258231 5.300096 5.283161 44 H 9.811753 8.161033 10.523040 8.996738 10.151539 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276910 3.312134 0.000000 34 H 9.878787 2.593866 1.778320 0.000000 35 H 8.297153 3.058463 4.282390 4.730453 0.000000 36 H 10.023451 2.492838 4.743553 4.531051 1.775913 37 H 9.105272 2.474572 4.897819 4.856647 1.774434 38 H 8.654469 4.034882 2.571811 3.478964 3.480637 39 H 10.486108 4.305556 4.508530 4.617704 3.518805 40 H 13.917332 4.512079 6.141394 4.678338 6.463634 41 H 12.964241 5.796000 6.571738 6.158345 5.545979 42 H 11.835612 4.756170 3.632457 2.540781 6.741896 43 H 6.623130 5.156665 4.671507 5.291635 5.938288 44 H 11.136659 6.907493 4.774631 5.187816 7.120301 45 H 4.583694 6.828588 6.010785 7.074262 6.644141 46 H 4.597578 5.588913 4.280086 5.824690 3.959207 47 H 2.675652 8.947836 7.744603 9.086285 8.163098 48 H 2.675797 8.059332 6.514295 8.172724 6.186845 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815209 0.000000 39 H 3.149865 4.689404 2.394783 0.000000 40 H 4.973088 6.181362 6.023019 4.948314 0.000000 41 H 4.518752 6.285513 4.734764 2.494156 4.297952 42 H 6.246248 7.042843 4.522382 5.255257 4.317011 43 H 6.830491 5.623945 6.644451 8.318935 9.355290 44 H 7.183228 8.308082 3.709124 4.560075 6.823411 45 H 7.949791 6.655608 7.499298 9.293992 11.201521 46 H 5.630167 5.099386 4.217364 5.943335 9.439491 47 H 9.706578 8.493249 8.834702 10.723941 13.291025 48 H 7.930866 7.348472 6.307344 8.008319 11.862906 41 42 43 44 45 41 H 0.000000 42 H 6.043215 0.000000 43 H 10.463367 7.604945 0.000000 44 H 5.541755 4.166383 9.360451 0.000000 45 H 11.636932 9.362804 2.295616 10.334208 0.000000 46 H 8.425471 7.825523 4.765761 7.322157 4.294797 47 H 13.175196 11.234734 4.715175 11.495841 2.455001 48 H 10.459459 10.012068 6.316024 8.902767 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627304 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 3103.0277448396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856247374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3328. 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 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003393 -0.000002260 2 9 0.000000365 -0.000002192 -0.000000397 3 9 -0.000000328 0.000001946 0.000000416 4 8 -0.000000259 0.000001612 0.000000564 5 7 0.000000196 -0.000000862 0.000003194 6 7 0.000000069 -0.000000369 -0.000001592 7 7 -0.000000033 0.000000514 0.000003852 8 7 0.000000301 -0.000000737 0.000005550 9 7 -0.000000266 0.000001930 -0.000000513 10 6 -0.000000011 0.000000174 0.000000149 11 6 0.000000029 -0.000000374 -0.000001713 12 6 0.000000260 -0.000001325 0.000001447 13 6 -0.000000095 0.000000655 0.000000192 14 6 -0.000000249 0.000001104 -0.000002997 15 6 0.000000146 -0.000001243 -0.000001766 16 6 0.000000090 -0.000000569 0.000000002 17 6 -0.000000405 0.000002311 0.000000520 18 6 0.000000224 -0.000001491 -0.000001702 19 6 0.000000013 -0.000000143 0.000000015 20 6 -0.000000451 0.000002776 0.000000627 21 6 0.000000310 -0.000001520 0.000004084 22 6 0.000000492 -0.000003142 -0.000002080 23 6 -0.000000245 0.000001537 0.000000323 24 6 0.000000095 -0.000000781 -0.000001477 25 6 -0.000000020 0.000000535 0.000005470 26 6 0.000000272 -0.000001702 -0.000001931 27 6 -0.000000152 0.000000872 -0.000000817 28 6 0.000000146 -0.000000975 -0.000001741 29 6 -0.000000186 0.000001540 -0.000000489 30 6 -0.000000047 0.000000648 -0.000001032 31 6 -0.000000468 0.000001229 -0.000000611 32 1 0.000000186 -0.000001338 -0.000002111 33 1 0.000000286 -0.000001439 0.000001572 34 1 0.000000435 -0.000002500 0.000001059 35 1 -0.000000410 0.000002114 -0.000002644 36 1 -0.000000348 0.000001699 -0.000002971 37 1 -0.000000208 0.000000682 -0.000004313 38 1 -0.000000275 0.000001759 0.000001858 39 1 -0.000000529 0.000003263 0.000000761 40 1 0.000000189 -0.000001128 -0.000000200 41 1 -0.000000678 0.000004079 0.000000892 42 1 0.000000573 -0.000002753 0.000003639 43 1 0.000000676 -0.000004236 -0.000002248 44 1 -0.000000144 0.000001559 0.000006372 45 1 0.000000451 -0.000002965 -0.000002507 46 1 -0.000000281 0.000001577 -0.000000443 47 1 0.000000243 -0.000001749 -0.000002032 48 1 -0.000000493 0.000002814 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000062 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= 5.91D-12 DEPred=-8.38D-12 R=-7.05D-01 Trust test=-7.05D-01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00302 0.00364 0.00458 0.00624 Eigenvalues --- 0.00798 0.00935 0.01183 0.01409 0.01499 Eigenvalues --- 0.01728 0.01862 0.01921 0.02088 0.02102 Eigenvalues --- 0.02151 0.02160 0.02172 0.02194 0.02204 Eigenvalues --- 0.02210 0.02216 0.02224 0.02226 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02318 0.02469 Eigenvalues --- 0.02509 0.02577 0.02727 0.03330 0.03901 Eigenvalues --- 0.04939 0.05127 0.05327 0.05577 0.05614 Eigenvalues --- 0.05687 0.05976 0.06495 0.06551 0.06950 Eigenvalues --- 0.07604 0.08330 0.08448 0.09317 0.12434 Eigenvalues --- 0.14744 0.15339 0.15744 0.15936 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16023 0.16061 0.16164 0.16371 0.17123 Eigenvalues --- 0.17553 0.19286 0.19769 0.21966 0.22251 Eigenvalues --- 0.22760 0.23017 0.23392 0.23851 0.24032 Eigenvalues --- 0.24225 0.24754 0.24813 0.24893 0.25061 Eigenvalues --- 0.25265 0.25590 0.25874 0.26590 0.27230 Eigenvalues --- 0.28145 0.28913 0.29488 0.30529 0.31879 Eigenvalues --- 0.32463 0.32671 0.33426 0.34513 0.34537 Eigenvalues --- 0.34568 0.34644 0.34716 0.34870 0.35062 Eigenvalues --- 0.35439 0.35489 0.35528 0.35573 0.35652 Eigenvalues --- 0.35734 0.35748 0.36009 0.36070 0.36268 Eigenvalues --- 0.36343 0.40286 0.41474 0.42034 0.42700 Eigenvalues --- 0.43120 0.43507 0.44431 0.45756 0.46413 Eigenvalues --- 0.46595 0.46833 0.47463 0.47690 0.47804 Eigenvalues --- 0.47997 0.49017 0.49672 0.50134 0.51988 Eigenvalues --- 0.52679 0.53716 0.54829 0.56392 0.60992 Eigenvalues --- 0.64907 0.65568 1.28673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.62500697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69404154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 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0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.071609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762545 -1.702677 2.596008 2 9 0 -3.549731 -0.996869 1.767341 3 9 0 -6.992083 -0.956212 -1.397992 4 8 0 -0.814861 0.235575 -1.266458 5 7 0 -2.117963 2.018915 0.700395 6 7 0 1.555440 -1.053196 0.249998 7 7 0 -1.848171 2.725534 -0.421964 8 7 0 -3.657509 3.572051 0.624012 9 7 0 8.632048 0.992332 -1.669845 10 6 0 -1.513914 -0.222749 -0.135159 11 6 0 -0.878895 -1.581478 0.288192 12 6 0 -1.366005 0.817219 1.003241 13 6 0 -2.998721 -0.432973 -0.467666 14 6 0 -0.818781 -2.562071 -0.887507 15 6 0 0.489162 -1.409281 0.897548 16 6 0 -3.943088 -0.804488 0.487844 17 6 0 -3.470901 -0.248790 -1.767170 18 6 0 2.658554 -0.984815 1.075099 19 6 0 -5.286276 -0.986542 0.209008 20 6 0 -4.810144 -0.420924 -2.100097 21 6 0 -3.202350 2.529647 1.300683 22 6 0 2.416971 -1.301310 2.383367 23 6 0 -5.695614 -0.786887 -1.100007 24 6 0 3.953509 -0.574085 0.498797 25 6 0 -2.798453 3.644435 -0.421800 26 6 0 5.151749 -0.726316 1.207626 27 6 0 3.989658 -0.017006 -0.785360 28 6 0 6.357010 -0.323088 0.655873 29 6 0 5.189561 0.387720 -1.348611 30 6 0 6.378871 0.237100 -0.626847 31 6 0 7.624951 0.654505 -1.203846 32 1 0 -1.530694 -1.998309 1.060803 33 1 0 -0.311684 1.081023 1.105816 34 1 0 -1.733400 0.429164 1.952116 35 1 0 -0.159700 -2.178740 -1.667203 36 1 0 -1.814764 -2.714489 -1.309986 37 1 0 -0.436497 -3.527484 -0.547878 38 1 0 -1.011864 1.182569 -1.366768 39 1 0 -2.757882 0.030786 -2.532865 40 1 0 -5.983277 -1.271746 0.986516 41 1 0 -5.164129 -0.275517 -3.113351 42 1 0 -3.611450 2.120442 2.212985 43 1 0 3.101829 -1.308186 3.218269 44 1 0 -2.866373 4.390489 -1.200295 45 1 0 5.152414 -1.174151 2.195097 46 1 0 3.063240 0.096684 -1.335571 47 1 0 7.280148 -0.445722 1.210637 48 1 0 5.209111 0.820723 -2.342255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754628 4.676620 0.000000 4 O 4.600399 4.266424 6.292514 0.000000 5 N 5.073551 3.504753 6.083721 2.957514 0.000000 6 N 2.560131 5.326187 8.705482 3.094978 4.809845 7 N 5.960960 4.641622 6.400604 2.825030 1.353436 8 N 7.158799 4.711035 5.976040 4.773531 2.188211 9 N 9.348242 12.812763 15.747514 9.485752 11.055977 10 C 3.851198 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108539 6.372224 2.392220 3.829886 12 C 3.662992 2.939970 6.368967 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419560 2.855146 14 C 3.920972 4.117786 6.399144 2.823197 5.019437 15 C 1.745161 4.152021 7.838610 3.014788 4.311438 16 C 5.233935 1.352351 3.588283 3.734315 3.368659 17 C 6.250854 3.613670 3.610466 2.745883 3.614112 18 C 2.534430 6.246770 9.962519 4.363123 5.654901 19 C 6.542084 2.333259 2.343746 4.864579 4.394593 20 C 7.399402 4.108216 2.353794 4.133791 4.587310 21 C 5.942291 3.574180 5.813445 4.189640 1.340555 22 C 1.715644 6.006139 10.146333 5.111553 5.867019 23 C 7.497134 3.587561 1.341006 4.989478 4.890150 24 C 3.981741 7.621454 11.115297 5.148692 6.605078 25 C 7.097850 5.186373 6.301226 4.033412 2.089188 26 C 4.705953 8.723659 12.422349 6.530448 7.787315 27 C 4.968842 8.019900 11.038844 4.835148 6.607229 28 C 6.079920 9.991640 13.521002 7.446019 8.792731 29 C 6.287149 9.380910 12.255654 6.006911 7.762675 30 C 6.759633 10.287465 13.446229 7.222110 8.782517 31 C 8.190714 11.680261 14.706794 8.450435 10.020584 32 H 2.775463 2.361903 6.079343 3.304360 4.075889 33 H 3.335209 3.903870 7.419374 2.568200 2.075247 34 H 3.345009 2.316628 6.387193 3.352671 2.059612 35 H 4.387726 4.968422 6.946114 2.533525 5.201982 36 H 4.787805 3.928139 5.468448 3.115217 5.151571 37 H 3.827746 4.632114 7.092944 3.849692 5.928580 38 H 5.213133 4.584033 6.351251 0.972456 2.489195 39 H 6.457835 4.491645 4.493392 2.328316 3.849172 40 H 6.948545 2.570485 2.608281 5.836132 5.084385 41 H 8.352187 5.191126 2.597542 4.752722 5.393349 42 H 5.821921 3.149609 5.825259 4.845633 2.128084 43 H 2.452566 6.815083 11.104990 6.151132 6.682478 44 H 8.044105 6.188496 6.756315 4.634263 3.130033 45 H 4.439709 8.714455 12.666752 7.041169 8.080110 46 H 4.897776 7.386157 10.110491 3.881203 5.889397 47 H 6.780733 10.858175 14.517649 8.492899 9.729300 48 H 7.108159 9.844274 12.366013 6.147192 8.023677 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979085 2.254853 0.000000 9 N 7.612382 10.695615 12.765184 0.000000 10 C 3.202955 2.981000 4.424008 10.333065 0.000000 11 C 2.491290 4.471484 5.864497 10.045718 1.558402 12 C 3.549742 2.430095 3.603318 10.350706 1.548989 13 C 4.651892 3.361848 4.203091 11.779283 1.536036 14 C 3.034393 5.406953 6.926076 10.127388 2.553755 15 C 1.297330 4.929597 6.487169 8.869377 2.546891 16 C 5.509286 4.204460 4.387960 12.884805 2.574381 17 C 5.475412 3.645468 4.511252 12.166808 2.548320 18 C 1.379249 6.026479 7.801356 6.864871 4.410777 19 C 6.842163 5.098843 4.858588 14.183292 3.864265 20 C 6.814937 4.635689 4.969224 13.523125 3.842575 21 C 6.047914 2.199929 1.323503 12.297981 3.533857 22 C 2.314101 6.502060 7.984002 7.766370 4.791464 23 C 7.380462 5.253538 5.111404 14.448953 4.328487 24 C 2.458086 6.737564 8.667971 5.389378 5.515256 25 C 6.440143 1.321899 1.355337 11.800323 4.085012 26 C 3.735953 7.973061 9.819347 4.831776 6.818190 27 C 2.840964 6.460173 8.564276 4.832479 5.545665 28 C 4.873692 8.819344 10.745404 3.509286 7.911210 29 C 4.223580 7.473534 9.607385 3.509909 6.839716 30 C 5.069438 8.597586 10.649669 2.595193 7.921444 31 C 6.470616 9.728337 11.796060 1.159968 9.242863 32 H 3.327892 4.961258 5.978548 10.939912 2.140845 33 H 2.962003 2.720169 4.199036 9.364961 2.164532 34 H 3.988868 3.304958 3.917116 10.994465 2.197699 35 H 2.807884 5.334178 7.110269 9.346151 2.829656 36 H 4.068380 5.512128 6.830567 11.090802 2.771190 37 H 3.275136 6.411623 7.883631 10.194412 3.500348 38 H 3.768769 1.993189 4.083168 9.650548 1.934899 39 H 5.246340 3.541912 4.828639 11.462978 2.713066 40 H 7.577761 5.921247 5.385441 15.026311 4.725860 41 H 7.554436 5.219718 5.571496 13.929308 4.711314 42 H 6.373542 3.227731 2.152703 12.893883 3.924791 43 H 3.356631 7.350149 8.731296 7.731065 5.807645 44 H 7.161668 2.101097 2.150310 11.999234 4.923985 45 H 4.090998 8.429991 10.129634 5.633762 7.125671 46 H 2.471784 5.645130 7.815792 5.650269 4.742717 47 H 5.836450 9.800431 11.667004 3.491819 8.899237 48 H 4.855992 7.557846 9.746050 3.492575 7.152564 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528302 0.000000 14 C 1.532137 3.910753 3.075950 0.000000 15 C 1.507497 2.900020 3.870699 2.495207 0.000000 16 C 3.167467 3.088191 1.393862 3.839529 4.492045 17 C 3.566380 3.638975 1.394844 3.627509 4.912185 18 C 3.672707 4.410166 5.889772 4.293182 2.217647 19 C 4.448058 4.387811 2.448925 4.862423 5.831679 20 C 4.743999 4.798521 2.438489 4.688909 6.168092 21 C 4.829589 2.528447 3.456246 6.032841 5.413403 22 C 3.915480 4.550145 6.181595 4.770558 2.436343 23 C 5.075357 5.073689 2.792551 5.194222 6.529093 24 C 4.940782 5.521542 7.020503 5.352446 3.585841 25 C 5.612393 3.475025 4.082581 6.531211 6.171640 26 C 6.159978 6.701148 8.326032 6.588384 4.722532 27 C 5.225218 5.707728 7.007953 5.441404 4.126025 28 C 7.353711 7.814469 9.423594 7.673790 5.972426 29 C 6.586579 6.977903 8.276326 6.709251 5.510734 30 C 7.537883 7.935794 9.402849 7.727191 6.302620 31 C 8.918587 9.259320 10.704531 9.041186 7.719751 32 H 1.093397 2.820928 2.634691 2.149549 2.110313 33 H 2.842384 1.091653 3.462397 4.183613 2.624184 34 H 2.746179 1.089004 2.863504 4.224627 3.071119 35 H 2.167379 4.190729 3.542122 1.090530 2.755183 36 H 2.171114 4.245629 2.704917 1.092567 3.447440 37 H 2.163717 4.705996 4.018386 1.092479 2.726331 38 H 3.224365 2.424013 2.714031 3.780120 3.754716 39 H 3.753444 3.880701 2.130287 3.631835 4.938098 40 H 5.161231 5.067865 3.424289 5.643485 6.474511 41 H 5.624878 5.706676 3.422490 5.391174 7.023704 42 H 4.987573 2.864243 3.752499 6.271999 5.568153 43 H 4.950374 5.420815 7.181143 5.813846 3.495997 44 H 6.467615 4.458131 4.880579 7.254555 7.021246 45 H 6.338683 6.919239 8.607012 6.861774 4.846116 46 H 4.581841 5.060378 6.146639 4.726503 3.725672 47 H 8.289200 8.740366 10.414990 8.629820 6.866147 48 H 7.053626 7.377296 8.512012 7.063644 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630162 6.796355 0.000000 19 C 1.383853 2.783011 7.991898 0.000000 20 C 2.756148 1.390698 8.135188 2.424581 0.000000 21 C 3.510820 4.147717 6.837582 4.230613 4.780813 22 C 6.655087 7.280233 1.367515 8.010426 8.550305 23 C 2.364938 2.384115 8.634951 1.385980 1.384979 24 C 7.899965 7.769317 1.475714 9.253525 9.142173 25 C 4.683007 4.173656 7.310923 5.294632 4.836396 26 C 9.123609 9.133867 2.510061 10.488914 10.501124 27 C 8.072771 7.528454 2.483908 9.379325 8.906638 28 C 10.312710 10.122475 3.780505 11.670732 11.502620 29 C 9.391443 8.693902 3.763538 10.679791 10.060454 30 C 10.434091 9.927458 4.269713 11.758895 11.304756 31 C 11.781765 11.146802 5.704916 13.091561 12.513648 32 H 2.751933 3.850020 4.310124 3.981661 4.820190 33 H 4.138131 4.472483 3.618140 5.461287 5.724497 34 H 2.923817 4.160723 4.696568 4.203043 5.158433 35 H 4.565831 3.833895 4.109529 5.587780 4.990385 36 H 3.377878 3.005242 5.356395 4.164678 3.854480 37 H 4.558904 4.630780 4.321869 5.527172 5.584702 38 H 3.997506 2.873321 4.912457 5.045663 4.187588 39 H 3.350683 1.082981 6.586852 3.865954 2.145486 40 H 2.151599 3.865393 8.647046 1.082437 3.409886 41 H 3.839188 2.163316 8.901718 3.399787 1.083112 42 H 3.411936 4.634075 7.088748 4.058856 5.147629 43 H 7.572303 8.317313 2.212293 8.917366 9.574527 44 H 5.567487 4.712718 8.037172 6.062551 5.266648 45 H 9.261723 9.535063 2.740362 10.627606 10.875137 46 H 7.295587 6.557487 2.672965 8.559996 7.927332 47 H 11.252207 11.157561 4.654904 12.617875 12.535419 48 H 9.716661 8.764541 4.630725 10.951178 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886596 0.000000 23 C 4.793650 8.843787 0.000000 24 C 7.841077 2.537993 9.782998 0.000000 25 C 2.091132 7.715569 5.337614 8.014512 0.000000 26 C 8.966656 3.031831 11.090272 1.400496 9.217603 27 C 7.909615 3.763457 9.720917 1.400251 7.721191 28 C 9.996762 4.411923 12.188683 2.421671 10.036191 29 C 9.057084 4.946487 10.951189 2.421943 8.676033 30 C 10.038473 5.208142 12.127061 2.794186 9.791591 31 C 11.270283 6.619393 13.398726 4.229411 10.871920 32 H 4.832635 4.221260 4.845948 5.693922 5.970418 33 H 3.239203 3.840990 6.110765 4.615162 3.884420 34 H 2.644657 4.517311 5.147171 5.954795 4.136156 35 H 6.343104 4.880188 5.736315 4.917821 6.513326 36 H 6.020129 5.791849 4.338288 6.412955 6.495571 37 H 6.910569 4.657287 5.956009 5.393537 7.551898 38 H 3.705151 5.655977 5.087970 5.587584 3.185224 39 H 4.597602 7.261055 3.369265 7.389155 4.185296 40 H 4.720471 8.515646 2.161346 9.973180 6.024558 41 H 5.585805 9.420150 2.144185 9.811630 5.311017 42 H 1.080328 6.933921 4.875676 8.211426 3.150494 43 H 7.625534 1.079879 9.813983 2.942752 8.520087 44 H 3.135364 8.552949 5.900838 8.604923 1.080400 45 H 9.182602 2.744861 11.344047 2.162148 9.658324 46 H 7.219887 4.025239 8.806459 2.146489 6.912378 47 H 10.896958 5.075217 13.184304 3.404368 10.998747 48 H 9.324381 5.884774 11.092367 3.404938 8.705319 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804011 6.148834 8.073798 7.527299 8.390853 33 H 5.755513 4.825325 6.829748 6.063709 6.962603 34 H 7.021017 6.359736 8.228054 7.669674 8.514510 35 H 6.211736 4.761084 7.162935 5.941617 7.047803 36 H 7.669648 6.422068 8.738495 7.660663 8.735800 37 H 6.492829 5.654264 7.607161 6.900907 7.786370 38 H 6.947047 5.176122 7.788349 6.252182 7.487613 39 H 8.782182 6.970320 9.663050 8.043115 9.335722 40 H 11.150569 10.206535 12.381113 11.534251 12.557955 41 H 11.193364 9.448714 12.122127 10.523929 11.818896 42 H 9.268680 8.446040 10.381022 9.651170 10.555478 43 H 2.929750 4.299352 4.258227 5.300105 5.283165 44 H 9.811730 8.161088 10.523021 8.996790 10.151552 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276873 3.312143 0.000000 34 H 9.878745 2.593868 1.778320 0.000000 35 H 8.297155 3.058463 4.282380 4.730450 0.000000 36 H 10.023452 2.492840 4.743549 4.531057 1.775913 37 H 9.105288 2.474570 4.897817 4.856643 1.774434 38 H 8.654476 4.034882 2.571815 3.478968 3.480638 39 H 10.486111 4.305539 4.508534 4.617718 3.518796 40 H 13.917327 4.512085 6.141394 4.678346 6.463660 41 H 12.964247 5.795983 6.571742 6.158362 5.545981 42 H 11.835557 4.756172 3.632447 2.540776 6.741913 43 H 6.623133 5.156665 4.671493 5.291594 5.938289 44 H 11.136672 6.907485 4.774637 5.187815 7.120312 45 H 4.583692 6.828601 6.010716 7.074185 6.644180 46 H 4.597578 5.588903 4.280117 5.824705 3.959151 47 H 2.675652 8.947844 7.744537 9.086214 8.163128 48 H 2.675797 8.059324 6.514301 8.172723 6.186809 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979313 4.815208 0.000000 39 H 3.149832 4.689381 2.394779 0.000000 40 H 4.973121 6.181383 6.023003 4.948314 0.000000 41 H 4.518734 6.285495 4.734752 2.494155 4.297952 42 H 6.246276 7.042851 4.522398 5.255315 4.317028 43 H 6.830495 5.623957 6.644463 8.318930 9.355276 44 H 7.183219 8.308083 3.709133 4.560101 6.823353 45 H 7.949831 6.655675 7.499289 9.293992 11.201509 46 H 5.630122 5.099334 4.217415 5.943342 9.439500 47 H 9.706609 8.493305 8.834693 10.723941 13.291012 48 H 7.930833 7.348440 6.307379 8.008327 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043285 0.000000 43 H 10.463358 7.604879 0.000000 44 H 5.541758 4.166382 9.360451 0.000000 45 H 11.636934 9.362690 2.295593 10.334160 0.000000 46 H 8.425475 7.825556 4.765775 7.322252 4.294798 47 H 13.175199 11.234625 4.715166 11.495800 2.455000 48 H 10.459466 10.012081 6.316037 8.902850 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0284532780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9863331733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3480 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000430 -0.000003332 -0.000002314 2 9 0.000000339 -0.000002238 -0.000000334 3 9 -0.000000608 0.000001931 0.000000304 4 8 -0.000000294 0.000001671 0.000000461 5 7 -0.000000144 -0.000000806 0.000003415 6 7 -0.000000194 -0.000000468 -0.000001348 7 7 -0.000000033 0.000000672 0.000004115 8 7 0.000000472 -0.000000759 0.000005322 9 7 -0.000000569 0.000001801 -0.000000442 10 6 -0.000000097 0.000000172 0.000000440 11 6 0.000000175 -0.000000457 -0.000001722 12 6 0.000000325 -0.000001305 0.000001207 13 6 -0.000000193 0.000000551 0.000000360 14 6 -0.000000310 0.000001182 -0.000002921 15 6 0.000000281 -0.000001050 -0.000001913 16 6 0.000000537 -0.000000435 -0.000000154 17 6 -0.000000512 0.000002412 0.000000382 18 6 0.000000383 -0.000001328 -0.000001642 19 6 -0.000000515 -0.000000192 -0.000000410 20 6 -0.000000391 0.000002781 0.000000588 21 6 0.000000534 -0.000002000 0.000004049 22 6 0.000000533 -0.000003207 -0.000002110 23 6 0.000000213 0.000001452 0.000000854 24 6 0.000000099 -0.000000862 -0.000001561 25 6 0.000000015 0.000000674 0.000005214 26 6 0.000000221 -0.000001576 -0.000002064 27 6 -0.000000195 0.000000819 -0.000000676 28 6 0.000000001 -0.000001051 -0.000001848 29 6 -0.000000216 0.000001544 -0.000000385 30 6 -0.000000184 0.000000557 -0.000000912 31 6 0.000000170 0.000001468 -0.000000842 32 1 0.000000207 -0.000001446 -0.000002045 33 1 0.000000302 -0.000001414 0.000001575 34 1 0.000000383 -0.000002471 0.000001009 35 1 -0.000000439 0.000002099 -0.000002624 36 1 -0.000000391 0.000001672 -0.000003009 37 1 -0.000000179 0.000000656 -0.000004355 38 1 -0.000000150 0.000001800 0.000001877 39 1 -0.000000531 0.000003308 0.000000815 40 1 0.000000292 -0.000001155 -0.000000158 41 1 -0.000000689 0.000004099 0.000000921 42 1 0.000000423 -0.000002774 0.000003659 43 1 0.000000721 -0.000004273 -0.000002258 44 1 -0.000000180 0.000001632 0.000006380 45 1 0.000000465 -0.000003059 -0.000002451 46 1 -0.000000300 0.000001640 -0.000000435 47 1 0.000000276 -0.000001804 -0.000002044 48 1 -0.000000482 0.000002869 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001762 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 0.000000103 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= 9.09D-12 DEPred=-3.07D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00320 0.00365 0.00471 0.00589 Eigenvalues --- 0.00796 0.00935 0.01171 0.01438 0.01495 Eigenvalues --- 0.01719 0.01850 0.01933 0.02091 0.02102 Eigenvalues --- 0.02151 0.02160 0.02179 0.02195 0.02204 Eigenvalues --- 0.02211 0.02216 0.02216 0.02228 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02317 0.02469 Eigenvalues --- 0.02509 0.02602 0.02724 0.03380 0.03890 Eigenvalues --- 0.04932 0.05116 0.05331 0.05578 0.05614 Eigenvalues --- 0.05687 0.05976 0.06510 0.06562 0.06953 Eigenvalues --- 0.07578 0.08320 0.08394 0.09316 0.12466 Eigenvalues --- 0.14609 0.15272 0.15642 0.15937 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16024 0.16068 0.16165 0.16354 0.17145 Eigenvalues --- 0.17532 0.19263 0.19941 0.21945 0.22241 Eigenvalues --- 0.22725 0.22984 0.23334 0.23858 0.24000 Eigenvalues --- 0.24200 0.24755 0.24767 0.24930 0.25052 Eigenvalues --- 0.25265 0.25616 0.25894 0.26535 0.27236 Eigenvalues --- 0.28141 0.29018 0.29521 0.30424 0.31894 Eigenvalues --- 0.32385 0.32792 0.33597 0.34511 0.34531 Eigenvalues --- 0.34559 0.34658 0.34788 0.34863 0.35040 Eigenvalues --- 0.35430 0.35489 0.35527 0.35568 0.35649 Eigenvalues --- 0.35730 0.35738 0.36006 0.36066 0.36231 Eigenvalues --- 0.36476 0.40317 0.41473 0.42039 0.42674 Eigenvalues --- 0.43101 0.43515 0.44277 0.45634 0.46300 Eigenvalues --- 0.46574 0.46836 0.47436 0.47701 0.47798 Eigenvalues --- 0.47989 0.48980 0.49628 0.50163 0.51922 Eigenvalues --- 0.52670 0.53684 0.54827 0.56376 0.61060 Eigenvalues --- 0.64973 0.65850 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.57513087D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71854532D-03 Quartic linear search produced a step of -0.56985. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87505 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 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0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.951043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702666 2.596016 2 9 0 -3.549732 -0.996890 1.767340 3 9 0 -6.992081 -0.956225 -1.397998 4 8 0 -0.814861 0.235577 -1.266449 5 7 0 -2.117971 2.018919 0.700391 6 7 0 1.555441 -1.053189 0.250004 7 7 0 -1.848162 2.725540 -0.421963 8 7 0 -3.657517 3.572053 0.623984 9 7 0 8.632049 0.992321 -1.669857 10 6 0 -1.513916 -0.222748 -0.135152 11 6 0 -0.878894 -1.581473 0.288203 12 6 0 -1.366016 0.817224 1.003246 13 6 0 -2.998722 -0.432976 -0.467663 14 6 0 -0.818779 -2.562070 -0.887493 15 6 0 0.489164 -1.409272 0.897556 16 6 0 -3.943087 -0.804501 0.487843 17 6 0 -3.470901 -0.248784 -1.767167 18 6 0 2.658557 -0.984809 1.075103 19 6 0 -5.286275 -0.986559 0.209004 20 6 0 -4.810142 -0.420921 -2.100096 21 6 0 -3.202369 2.529648 1.300661 22 6 0 2.416977 -1.301303 2.383371 23 6 0 -5.695612 -0.786896 -1.100010 24 6 0 3.953512 -0.574083 0.498798 25 6 0 -2.798445 3.644440 -0.421813 26 6 0 5.151756 -0.726343 1.207612 27 6 0 3.989656 -0.016978 -0.785348 28 6 0 6.357017 -0.323119 0.655856 29 6 0 5.189558 0.387745 -1.348602 30 6 0 6.378873 0.237095 -0.626852 31 6 0 7.624953 0.654497 -1.203854 32 1 0 -1.530690 -1.998304 1.060816 33 1 0 -0.311696 1.081028 1.105830 34 1 0 -1.733421 0.429170 1.952118 35 1 0 -0.159704 -2.178737 -1.667193 36 1 0 -1.814763 -2.714494 -1.309968 37 1 0 -0.436488 -3.527480 -0.547864 38 1 0 -1.011855 1.182574 -1.366756 39 1 0 -2.757881 0.030801 -2.532858 40 1 0 -5.983275 -1.271772 0.986510 41 1 0 -5.164127 -0.275508 -3.113349 42 1 0 -3.611484 2.120442 2.212956 43 1 0 3.101837 -1.308180 3.218271 44 1 0 -2.866353 4.390495 -1.200309 45 1 0 5.152425 -1.174201 2.195073 46 1 0 3.063234 0.096735 -1.335549 47 1 0 7.280159 -0.445777 1.210608 48 1 0 5.209104 0.820769 -2.342237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754634 4.676621 0.000000 4 O 4.600397 4.266424 6.292515 0.000000 5 N 5.073558 3.504771 6.083720 2.957510 0.000000 6 N 2.560131 5.326187 8.705483 3.094976 4.809849 7 N 5.960958 4.641645 6.400620 2.825028 1.353436 8 N 7.158811 4.711064 5.976037 4.773522 2.188211 9 N 9.348242 12.812770 15.747513 9.485753 11.055990 10 C 3.851200 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108530 6.372226 2.392220 3.829887 12 C 3.662998 2.939976 6.368963 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855146 14 C 3.920971 4.117770 6.399141 2.823199 5.019436 15 C 1.745161 4.152019 7.838612 3.014785 4.311440 16 C 5.233939 1.352351 3.588283 3.734315 3.368668 17 C 6.250860 3.613670 3.610466 2.745883 3.614102 18 C 2.534430 6.246774 9.962522 4.363122 5.654911 19 C 6.542089 2.333259 2.343746 4.864579 4.394600 20 C 7.399408 4.108216 2.353794 4.133792 4.587301 21 C 5.942307 3.574202 5.813431 4.189632 1.340555 22 C 1.715644 6.006145 10.146339 5.111552 5.867031 23 C 7.497140 3.587561 1.341007 4.989478 4.890149 24 C 3.981740 7.621458 11.115298 5.148691 6.605089 25 C 7.097854 5.186402 6.301240 4.033406 2.089188 26 C 4.705954 8.723668 12.422351 6.530450 7.787341 27 C 4.968840 8.019901 11.038843 4.835144 6.607224 28 C 6.079920 9.991649 13.521004 7.446021 8.792756 29 C 6.287148 9.380911 12.255653 6.006908 7.762673 30 C 6.759632 10.287471 13.446229 7.222111 8.782530 31 C 8.190715 11.680268 14.706794 8.450436 10.020598 32 H 2.775462 2.361892 6.079349 3.304361 4.075891 33 H 3.335208 3.903872 7.419373 2.568204 2.075247 34 H 3.345026 2.316630 6.387182 3.352672 2.059612 35 H 4.387727 4.968407 6.946105 2.533522 5.201978 36 H 4.787802 3.928117 5.468443 3.115223 5.151570 37 H 3.827743 4.632098 7.092945 3.849692 5.928580 38 H 5.213126 4.584041 6.351262 0.972456 2.489189 39 H 6.457840 4.491645 4.493392 2.328316 3.849155 40 H 6.948549 2.570484 2.608283 5.836132 5.084396 41 H 8.352194 5.191126 2.597541 4.752722 5.393336 42 H 5.821947 3.149626 5.825229 4.845625 2.128084 43 H 2.452566 6.815091 11.104998 6.151132 6.682492 44 H 8.044106 6.188527 6.756340 4.634257 3.130033 45 H 4.439710 8.714466 12.666755 7.041172 8.080145 46 H 4.897774 7.386153 10.110488 3.881194 5.889375 47 H 6.780733 10.858186 14.517651 8.492903 9.729332 48 H 7.108157 9.844273 12.366010 6.147188 8.023664 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979087 2.254852 0.000000 9 N 7.612382 10.695612 12.765194 0.000000 10 C 3.202956 2.981003 4.424006 10.333069 0.000000 11 C 2.491290 4.471485 5.864497 10.045718 1.558402 12 C 3.549750 2.430094 3.603318 10.350723 1.548989 13 C 4.651892 3.361859 4.203089 11.779286 1.536036 14 C 3.034393 5.406955 6.926071 10.127386 2.553754 15 C 1.297330 4.929593 6.487172 8.869377 2.546891 16 C 5.509285 4.204480 4.387974 12.884809 2.574380 17 C 5.475413 3.645471 4.511233 12.166808 2.548321 18 C 1.379249 6.026475 7.801365 6.864871 4.410780 19 C 6.842163 5.098865 4.858601 14.183295 3.864265 20 C 6.814938 4.635696 4.969205 13.523124 3.842575 21 C 6.047922 2.199929 1.323503 12.298000 3.533853 22 C 2.314101 6.502059 7.984017 7.766370 4.791468 23 C 7.380462 5.253554 5.111401 14.448952 4.328487 24 C 2.458086 6.737561 8.667980 5.389378 5.515260 25 C 6.440138 1.321899 1.355336 11.800320 4.085013 26 C 3.735950 7.973071 9.819375 4.831777 6.818197 27 C 2.840966 6.460152 8.564264 4.832479 5.545665 28 C 4.873690 8.819352 10.745431 3.509287 7.911217 29 C 4.223582 7.473516 9.607375 3.509909 6.839717 30 C 5.069439 8.597583 10.649679 2.595193 7.921448 31 C 6.470617 9.728334 11.796070 1.159968 9.242868 32 H 3.327891 4.961262 5.978553 10.939912 2.140846 33 H 2.962013 2.720165 4.199036 9.364982 2.164533 34 H 3.988883 3.304957 3.917117 10.994490 2.197698 35 H 2.807886 5.334174 7.110258 9.346151 2.829652 36 H 4.068380 5.512135 6.830562 11.090802 2.771191 37 H 3.275132 6.411624 7.883630 10.194402 3.500348 38 H 3.768760 1.993185 4.083159 9.650542 1.934900 39 H 5.246342 3.541904 4.828608 11.462976 2.713066 40 H 7.577760 5.921272 5.385464 15.026314 4.725859 41 H 7.554437 5.219720 5.571468 13.929305 4.711314 42 H 6.373557 3.227732 2.152703 12.893914 3.924786 43 H 3.356631 7.350149 8.731316 7.731064 5.807649 44 H 7.161659 2.101098 2.150310 11.999222 4.923988 45 H 4.090994 8.430010 10.129675 5.633763 7.125680 46 H 2.471789 5.645092 7.815760 5.650269 4.742713 47 H 5.836447 9.800448 11.667041 3.491821 8.899245 48 H 4.855995 7.557817 9.746025 3.492575 7.152562 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075946 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167463 3.088192 1.393861 3.839518 4.492044 17 C 3.566385 3.638969 1.394844 3.627515 4.912188 18 C 3.672707 4.410179 5.889774 4.293180 2.217647 19 C 4.448056 4.387811 2.448925 4.862413 5.831680 20 C 4.744003 4.798514 2.438489 4.688913 6.168095 21 C 4.829589 2.528447 3.456238 6.032836 5.413409 22 C 3.915481 4.550158 6.181600 4.770556 2.436343 23 C 5.075358 5.073686 2.792551 5.194219 6.529095 24 C 4.940782 5.521556 7.020506 5.352444 3.585841 25 C 5.612394 3.475025 4.082589 6.531210 6.171637 26 C 6.159975 6.701173 8.326037 6.588372 4.722530 27 C 5.225221 5.707731 7.007952 5.441413 4.126026 28 C 7.353709 7.814494 9.423599 7.673779 5.972424 29 C 6.586582 6.977908 8.276325 6.709259 5.510735 30 C 7.537884 7.935810 9.402851 7.727189 6.302620 31 C 8.918588 9.259336 10.704534 9.041184 7.719751 32 H 1.093397 2.820927 2.634695 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183615 2.624185 34 H 2.746182 1.089004 2.863498 4.224627 3.071132 35 H 2.167379 4.190730 3.542114 1.090530 2.755185 36 H 2.171114 4.245628 2.704914 1.092567 3.447441 37 H 2.163717 4.705997 4.018386 1.092479 2.726330 38 H 3.224363 2.424009 2.714039 3.780122 3.754707 39 H 3.753453 3.880694 2.130287 3.631848 4.938102 40 H 5.161226 5.067865 3.424289 5.643471 6.474510 41 H 5.624884 5.706669 3.422490 5.391182 7.023708 42 H 4.987574 2.864245 3.752484 6.271993 5.568166 43 H 4.950374 5.420829 7.181149 5.813843 3.495998 44 H 6.467617 4.458131 4.880591 7.254555 7.021241 45 H 6.338677 6.919270 8.607018 6.861754 4.846113 46 H 4.581847 5.060368 6.146635 4.726523 3.725675 47 H 8.289197 8.740396 10.414996 8.629805 6.866145 48 H 7.053630 7.377295 8.512009 7.063657 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630165 6.796358 0.000000 19 C 1.383853 2.783011 7.991901 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147694 6.837598 4.230614 4.780789 22 C 6.655092 7.280238 1.367515 8.010432 8.550310 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899968 7.769319 1.475714 9.253528 9.142174 25 C 4.683029 4.173651 7.310922 5.294656 4.836395 26 C 9.123615 9.133870 2.510061 10.488919 10.501125 27 C 8.072771 7.528453 2.483908 9.379324 8.906637 28 C 10.312716 10.122477 3.780504 11.670737 11.502621 29 C 9.391443 8.693901 3.763538 10.679791 10.060452 30 C 10.434095 9.927459 4.269713 11.758897 11.304755 31 C 11.781769 11.146803 5.704916 13.091564 12.513648 32 H 2.751931 3.850029 4.310123 3.981662 4.820198 33 H 4.138131 4.472481 3.618153 5.461287 5.724494 34 H 2.923811 4.160714 4.696590 4.203036 5.158421 35 H 4.565818 3.833893 4.109531 5.587766 4.990380 36 H 3.377863 3.005253 5.356394 4.164664 3.854487 37 H 4.558896 4.630789 4.321863 5.527166 5.584709 38 H 3.997515 2.873329 4.912448 5.045674 4.187597 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647049 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411930 4.634045 7.088774 4.058843 5.147595 43 H 7.572311 8.317319 2.212293 8.917374 9.574533 44 H 5.567513 4.712719 8.037165 6.062582 5.266656 45 H 9.261730 9.535066 2.740361 10.627612 10.875139 46 H 7.295583 6.557484 2.672965 8.559993 7.927330 47 H 11.252214 11.157564 4.654903 12.617881 12.535420 48 H 9.716659 8.764538 4.630725 10.951176 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793636 8.843792 0.000000 24 C 7.841095 2.537993 9.782999 0.000000 25 C 2.091132 7.715573 5.337628 8.014511 0.000000 26 C 8.966691 3.031833 11.090274 1.400496 9.217617 27 C 7.909612 3.763455 9.720916 1.400251 7.721169 28 C 9.996796 4.411924 12.188685 2.421671 10.036204 29 C 9.057085 4.946485 10.951188 2.421943 8.676013 30 C 10.038491 5.208141 12.127062 2.794186 9.791588 31 C 11.270302 6.619393 13.398726 4.229411 10.871917 32 H 4.832638 4.221260 4.845953 5.693921 5.970423 33 H 3.239205 3.840999 6.110763 4.615179 3.884417 34 H 2.644658 4.517335 5.147161 5.954818 4.136156 35 H 6.343095 4.880189 5.736305 4.917822 6.513318 36 H 6.020121 5.791846 4.338284 6.412954 6.495574 37 H 6.910567 4.657280 5.956009 5.393529 7.551898 38 H 3.705142 5.655969 5.087981 5.587575 3.185217 39 H 4.597573 7.261058 3.369265 7.389155 4.185277 40 H 4.720479 8.515651 2.161347 9.973182 6.024588 41 H 5.585775 9.420155 2.144185 9.811630 5.311008 42 H 1.080328 6.933954 4.875648 8.211453 3.150495 43 H 7.625560 1.079879 9.813990 2.942751 8.520093 44 H 3.135364 8.552947 5.900860 8.604914 1.080400 45 H 9.182649 2.744866 11.344051 2.162148 9.658350 46 H 7.219865 4.025236 8.806456 2.146489 6.912337 47 H 10.897002 5.075218 13.184307 3.404368 10.998770 48 H 9.324369 5.884772 11.092365 3.404938 8.705285 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804007 6.148837 8.073795 7.527301 8.390853 33 H 5.755542 4.825330 6.829776 6.063718 6.962623 34 H 7.021051 6.359746 8.228087 7.669687 8.514534 35 H 6.211728 4.761097 7.162928 5.941628 7.047804 36 H 7.669637 6.422079 8.738486 7.660672 8.735800 37 H 6.492806 5.654270 7.607141 6.900911 7.786361 38 H 6.947045 5.176106 7.788347 6.252168 7.487606 39 H 8.782183 6.970318 9.663050 8.043113 9.335721 40 H 11.150573 10.206534 12.381118 11.534251 12.557958 41 H 11.193364 9.448713 12.122126 10.523927 11.818895 42 H 9.268726 8.446048 10.381068 9.651180 10.555508 43 H 2.929753 4.299348 4.258229 5.300101 5.283163 44 H 9.811737 8.161058 10.523025 8.996761 10.151541 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276894 3.312138 0.000000 34 H 9.878770 2.593867 1.778320 0.000000 35 H 8.297156 3.058463 4.282386 4.730452 0.000000 36 H 10.023453 2.492839 4.743551 4.531053 1.775913 37 H 9.105278 2.474572 4.897818 4.856647 1.774434 38 H 8.654470 4.034882 2.571812 3.478965 3.480637 39 H 10.486110 4.305550 4.508531 4.617708 3.518801 40 H 13.917330 4.512082 6.141393 4.678340 6.463644 41 H 12.964245 5.795994 6.571739 6.158350 5.545980 42 H 11.835587 4.756175 3.632452 2.540779 6.741905 43 H 6.623132 5.156664 4.671502 5.291620 5.938290 44 H 11.136660 6.907491 4.774633 5.187815 7.120305 45 H 4.583693 6.828595 6.010751 7.074227 6.644164 46 H 4.597578 5.588908 4.280107 5.824703 3.959178 47 H 2.675652 8.947840 7.744571 9.086253 8.163116 48 H 2.675797 8.059328 6.514303 8.172728 6.186827 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979324 4.815208 0.000000 39 H 3.149853 4.689395 2.394782 0.000000 40 H 4.973102 6.181372 6.023013 4.948314 0.000000 41 H 4.518747 6.285507 4.734760 2.494156 4.297952 42 H 6.246263 7.042850 4.522389 5.255282 4.317022 43 H 6.830492 5.623950 6.644455 8.318934 9.355284 44 H 7.183226 8.308084 3.709128 4.560086 6.823390 45 H 7.949813 6.655642 7.499290 9.293993 11.201515 46 H 5.630144 5.099356 4.217389 5.943339 9.439496 47 H 9.706595 8.493277 8.834694 10.723941 13.291018 48 H 7.930850 7.348453 6.307361 8.008323 11.862910 41 42 43 44 45 41 H 0.000000 42 H 6.043245 0.000000 43 H 10.463364 7.604918 0.000000 44 H 5.541758 4.166382 9.360451 0.000000 45 H 11.636934 9.362750 2.295603 10.334179 0.000000 46 H 8.425474 7.825544 4.765769 7.322204 4.294797 47 H 13.175198 11.234682 4.715170 11.495815 2.455000 48 H 10.459463 10.012078 6.316031 8.902806 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627304 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 3103.0279134245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9857933334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 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 1092. 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 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 1 cycles NFock= 1 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 0.000000523 -0.000003281 -0.000002228 2 9 0.000000350 -0.000002195 -0.000000406 3 9 -0.000000313 0.000001878 0.000000402 4 8 -0.000000167 0.000001648 0.000000654 5 7 0.000000250 -0.000000787 0.000003215 6 7 0.000000092 -0.000000584 -0.000001646 7 7 -0.000000068 0.000000577 0.000003923 8 7 0.000000125 -0.000000843 0.000005624 9 7 -0.000000272 0.000001754 -0.000000497 10 6 -0.000000079 0.000000188 0.000000109 11 6 0.000000024 -0.000000413 -0.000001727 12 6 0.000000280 -0.000001285 0.000001465 13 6 -0.000000108 0.000000706 0.000000188 14 6 -0.000000255 0.000001129 -0.000002991 15 6 0.000000186 -0.000001275 -0.000001769 16 6 0.000000050 -0.000000557 -0.000000035 17 6 -0.000000356 0.000002298 0.000000591 18 6 0.000000184 -0.000001508 -0.000001775 19 6 0.000000091 -0.000000179 0.000000072 20 6 -0.000000473 0.000002776 0.000000626 21 6 0.000000459 -0.000001562 0.000004120 22 6 0.000000441 -0.000002996 -0.000002009 23 6 -0.000000272 0.000001578 0.000000276 24 6 0.000000118 -0.000000732 -0.000001451 25 6 -0.000000010 0.000000510 0.000005322 26 6 0.000000245 -0.000001609 -0.000001858 27 6 -0.000000160 0.000000822 -0.000000834 28 6 0.000000136 -0.000000975 -0.000001595 29 6 -0.000000296 0.000001465 -0.000000600 30 6 -0.000000139 0.000000597 -0.000001009 31 6 -0.000000251 0.000001410 -0.000000742 32 1 0.000000184 -0.000001336 -0.000002124 33 1 0.000000269 -0.000001447 0.000001559 34 1 0.000000461 -0.000002506 0.000001051 35 1 -0.000000391 0.000002097 -0.000002632 36 1 -0.000000332 0.000001716 -0.000002983 37 1 -0.000000228 0.000000676 -0.000004300 38 1 -0.000000314 0.000001731 0.000001824 39 1 -0.000000544 0.000003279 0.000000766 40 1 0.000000181 -0.000001156 -0.000000210 41 1 -0.000000677 0.000004075 0.000000886 42 1 0.000000595 -0.000002759 0.000003609 43 1 0.000000670 -0.000004184 -0.000002228 44 1 -0.000000173 0.000001577 0.000006352 45 1 0.000000448 -0.000002909 -0.000002510 46 1 -0.000000275 0.000001557 -0.000000446 47 1 0.000000263 -0.000001728 -0.000002028 48 1 -0.000000472 0.000002765 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000164 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 1.91D-11 DEPred=-2.95D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00306 0.00341 0.00451 0.00599 Eigenvalues --- 0.00886 0.00995 0.01257 0.01468 0.01490 Eigenvalues --- 0.01813 0.01866 0.01974 0.02094 0.02109 Eigenvalues --- 0.02154 0.02160 0.02171 0.02195 0.02200 Eigenvalues --- 0.02211 0.02216 0.02221 0.02245 0.02257 Eigenvalues --- 0.02271 0.02283 0.02304 0.02318 0.02468 Eigenvalues --- 0.02509 0.02559 0.02727 0.03195 0.03941 Eigenvalues --- 0.04932 0.05183 0.05354 0.05573 0.05619 Eigenvalues --- 0.05700 0.05939 0.06471 0.06514 0.06985 Eigenvalues --- 0.07621 0.08281 0.08637 0.09313 0.12337 Eigenvalues --- 0.14642 0.15266 0.15852 0.15939 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16069 0.16076 0.16239 0.16447 0.17113 Eigenvalues --- 0.17640 0.19203 0.19292 0.21974 0.22152 Eigenvalues --- 0.22768 0.22904 0.23396 0.23884 0.24014 Eigenvalues --- 0.24346 0.24743 0.24879 0.25020 0.25101 Eigenvalues --- 0.25258 0.25658 0.25872 0.26912 0.27154 Eigenvalues --- 0.28238 0.28926 0.29481 0.30728 0.31916 Eigenvalues --- 0.32363 0.32739 0.33684 0.34512 0.34537 Eigenvalues --- 0.34579 0.34649 0.34774 0.34887 0.35038 Eigenvalues --- 0.35448 0.35489 0.35542 0.35574 0.35649 Eigenvalues --- 0.35727 0.35807 0.36025 0.36106 0.36300 Eigenvalues --- 0.36472 0.40428 0.41392 0.42042 0.42735 Eigenvalues --- 0.43079 0.43573 0.44459 0.45667 0.46415 Eigenvalues --- 0.46787 0.46965 0.47557 0.47704 0.47908 Eigenvalues --- 0.48081 0.48926 0.49675 0.50186 0.52497 Eigenvalues --- 0.52658 0.53732 0.54925 0.56476 0.61192 Eigenvalues --- 0.65109 0.65856 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.89949889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31411 0.68589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 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0.00001 -0.00000 -0.75685 D7 1.35650 0.00000 -0.00001 0.00001 0.00000 1.35650 D8 3.03736 -0.00000 -0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 -0.00000 0.00000 0.00000 0.00992 D10 -1.02817 0.00000 0.00001 -0.00001 -0.00000 -1.02818 D11 1.05800 0.00000 0.00001 -0.00001 -0.00001 1.05800 D12 3.12130 0.00000 0.00001 -0.00001 -0.00001 3.12130 D13 1.97292 0.00000 0.00001 -0.00002 -0.00002 1.97290 D14 -2.22409 0.00000 0.00001 -0.00002 -0.00002 -2.22411 D15 -0.16080 0.00000 0.00001 -0.00002 -0.00002 -0.16081 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 -0.00000 0.00001 0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 -0.00001 -0.00000 -3.12642 D24 -0.00082 0.00000 -0.00000 0.00000 0.00000 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-2.99783 D43 1.20122 0.00000 0.00000 -0.00000 0.00000 1.20122 D44 -0.90593 0.00000 0.00000 -0.00000 0.00000 -0.90593 D45 -0.88770 0.00000 0.00000 -0.00000 0.00000 -0.88770 D46 -2.97183 0.00000 0.00000 -0.00000 0.00000 -2.97183 D47 1.20420 0.00000 0.00000 -0.00000 0.00000 1.20420 D48 -3.07063 0.00000 0.00001 -0.00001 -0.00000 -3.07063 D49 0.06472 0.00000 0.00001 -0.00001 -0.00000 0.06471 D50 1.14977 -0.00000 0.00001 -0.00001 -0.00000 1.14977 D51 -1.99807 -0.00000 0.00001 -0.00001 -0.00000 -1.99807 D52 -0.96891 0.00000 0.00001 -0.00001 -0.00000 -0.96891 D53 2.16643 0.00000 0.00001 -0.00001 -0.00000 2.16643 D54 1.11855 0.00000 0.00000 -0.00000 0.00000 1.11855 D55 -0.98377 0.00000 0.00000 -0.00000 0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00000 0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 -0.00000 0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 0.00000 -3.12403 D61 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D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13044 0.00000 -0.00000 0.00001 0.00001 3.13045 D88 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D89 -2.92650 -0.00000 -0.00002 -0.00000 -0.00002 -2.92652 D90 0.21673 -0.00000 -0.00002 -0.00001 -0.00002 0.21671 D91 0.22982 -0.00000 -0.00002 -0.00001 -0.00002 0.22980 D92 -2.91013 -0.00000 -0.00002 -0.00001 -0.00003 -2.91016 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.020357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702634 2.596023 2 9 0 -3.549741 -0.996906 1.767329 3 9 0 -6.992067 -0.956242 -1.398032 4 8 0 -0.814856 0.235605 -1.266431 5 7 0 -2.117994 2.018922 0.700417 6 7 0 1.555446 -1.053177 0.250006 7 7 0 -1.848182 2.725557 -0.421928 8 7 0 -3.657565 3.572031 0.624003 9 7 0 8.632067 0.992254 -1.669888 10 6 0 -1.513917 -0.222733 -0.135142 11 6 0 -0.878889 -1.581457 0.288208 12 6 0 -1.366031 0.817231 1.003266 13 6 0 -2.998719 -0.432968 -0.467665 14 6 0 -0.818771 -2.562050 -0.887491 15 6 0 0.489168 -1.409252 0.897561 16 6 0 -3.943089 -0.804510 0.487831 17 6 0 -3.470890 -0.248769 -1.767170 18 6 0 2.658562 -0.984794 1.075104 19 6 0 -5.286273 -0.986576 0.208981 20 6 0 -4.810128 -0.420914 -2.100111 21 6 0 -3.202409 2.529628 1.300677 22 6 0 2.416981 -1.301276 2.383375 23 6 0 -5.695603 -0.786905 -1.100034 24 6 0 3.953519 -0.574081 0.498794 25 6 0 -2.798481 3.644441 -0.421783 26 6 0 5.151761 -0.726317 1.207619 27 6 0 3.989670 -0.017016 -0.785368 28 6 0 6.357024 -0.323109 0.655857 29 6 0 5.189575 0.387691 -1.348629 30 6 0 6.378886 0.237064 -0.626869 31 6 0 7.624969 0.654447 -1.203879 32 1 0 -1.530684 -1.998292 1.060820 33 1 0 -0.311713 1.081043 1.105856 34 1 0 -1.733435 0.429166 1.952133 35 1 0 -0.159696 -2.178713 -1.667190 36 1 0 -1.814754 -2.714476 -1.309967 37 1 0 -0.436477 -3.527459 -0.547864 38 1 0 -1.011856 1.182601 -1.366731 39 1 0 -2.757868 0.030829 -2.532854 40 1 0 -5.983276 -1.271802 0.986480 41 1 0 -5.164107 -0.275494 -3.113365 42 1 0 -3.611528 2.120406 2.212964 43 1 0 3.101840 -1.308150 3.218276 44 1 0 -2.866390 4.390502 -1.200272 45 1 0 5.152425 -1.174143 2.195095 46 1 0 3.063251 0.096679 -1.335577 47 1 0 7.280164 -0.445750 1.210617 48 1 0 5.209125 0.820683 -2.342278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600385 4.266424 6.292515 0.000000 5 N 5.073545 3.504771 6.083722 2.957512 0.000000 6 N 2.560131 5.326196 8.705481 3.094975 4.809867 7 N 5.960943 4.641646 6.400623 2.825032 1.353436 8 N 7.158800 4.711052 5.976018 4.773518 2.188211 9 N 9.348244 12.812793 15.747512 9.485761 11.056049 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108528 6.372225 2.392220 3.829886 12 C 3.662986 2.939978 6.368966 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117760 6.399130 2.823204 5.019436 15 C 1.745161 4.152025 7.838613 3.014779 4.311443 16 C 5.233944 1.352351 3.588283 3.734316 3.368669 17 C 6.250858 3.613670 3.610466 2.745883 3.614102 18 C 2.534430 6.246787 9.962523 4.363118 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394601 20 C 7.399410 4.108215 2.353794 4.133792 4.587302 21 C 5.942297 3.574191 5.813418 4.189629 1.340555 22 C 1.715644 6.006156 10.146343 5.111542 5.867031 23 C 7.497145 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621474 11.115299 5.148691 6.605119 25 C 7.097840 5.186396 6.301231 4.033406 2.089188 26 C 4.705953 8.723681 12.422352 6.530447 7.787357 27 C 4.968842 8.019922 11.038843 4.835153 6.607281 28 C 6.079920 9.991665 13.521004 7.446021 8.792783 29 C 6.287149 9.380934 12.255651 6.006919 7.762736 30 C 6.759633 10.287492 13.446228 7.222116 8.782578 31 C 8.190716 11.680290 14.706793 8.450443 10.020652 32 H 2.775464 2.361889 6.079353 3.304361 4.075885 33 H 3.335192 3.903875 7.419374 2.568202 2.075247 34 H 3.345015 2.316635 6.387188 3.352672 2.059612 35 H 4.387731 4.968399 6.946090 2.533530 5.201983 36 H 4.787807 3.928101 5.468429 3.115231 5.151568 37 H 3.827752 4.632087 7.092934 3.849696 5.928579 38 H 5.213112 4.584042 6.351264 0.972456 2.489192 39 H 6.457836 4.491645 4.493391 2.328316 3.849155 40 H 6.948558 2.570484 2.608282 5.836132 5.084397 41 H 8.352194 5.191126 2.597541 4.752722 5.393337 42 H 5.821939 3.149610 5.825213 4.845620 2.128084 43 H 2.452566 6.815104 11.105004 6.151121 6.682492 44 H 8.044091 6.188521 6.756330 4.634257 3.130033 45 H 4.439709 8.714476 12.666757 7.041165 8.080144 46 H 4.897776 7.386177 10.110488 3.881211 5.889447 47 H 6.780733 10.858201 14.517652 8.492900 9.729351 48 H 7.108160 9.844299 12.366008 6.147203 8.023742 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612381 10.695670 12.765275 0.000000 10 C 3.202962 2.981005 4.423999 10.333085 0.000000 11 C 2.491290 4.471486 5.864490 10.045716 1.558402 12 C 3.549768 2.430094 3.603318 10.350766 1.548989 13 C 4.651895 3.361861 4.203075 11.779295 1.536036 14 C 3.034387 5.406961 6.926061 10.127367 2.553755 15 C 1.297330 4.929594 6.487173 8.869376 2.546891 16 C 5.509290 4.204482 4.387958 12.884823 2.574381 17 C 5.475411 3.645473 4.511216 12.166807 2.548321 18 C 1.379249 6.026487 7.801386 6.864872 4.410784 19 C 6.842166 5.098868 4.858584 14.183304 3.864265 20 C 6.814935 4.635699 4.969186 13.523120 3.842576 21 C 6.047940 2.199929 1.323503 12.298073 3.533846 22 C 2.314101 6.502055 7.984023 7.766372 4.791465 23 C 7.380461 5.253557 5.111382 14.448954 4.328487 24 C 2.458086 6.737587 8.668018 5.389378 5.515268 25 C 6.440155 1.321899 1.355337 11.800394 4.085009 26 C 3.735952 7.973083 9.819401 4.831777 6.818201 27 C 2.840964 6.460209 8.564333 4.832479 5.545681 28 C 4.873692 8.819376 10.745471 3.509286 7.911224 29 C 4.223579 7.473580 9.607455 3.509909 6.839734 30 C 5.069438 8.597630 10.649743 2.595193 7.921461 31 C 6.470616 9.728388 11.796145 1.159968 9.242882 32 H 3.327891 4.961260 5.978540 10.939910 2.140845 33 H 2.962036 2.720163 4.199040 9.365033 2.164532 34 H 3.988899 3.304957 3.917117 10.994532 2.197698 35 H 2.807879 5.334184 7.110254 9.346130 2.829654 36 H 4.068375 5.512140 6.830547 11.090783 2.771191 37 H 3.275123 6.411629 7.883619 10.194373 3.500348 38 H 3.768764 1.993190 4.083158 9.650565 1.934900 39 H 5.246337 3.541906 4.828594 11.462970 2.713067 40 H 7.577765 5.921275 5.385447 15.026327 4.725860 41 H 7.554432 5.219723 5.571449 13.929294 4.711314 42 H 6.373575 3.227732 2.152703 12.893987 3.924777 43 H 3.356631 7.350142 8.731322 7.731068 5.807647 44 H 7.161675 2.101098 2.150310 11.999298 4.923984 45 H 4.090998 8.430004 10.129681 5.633762 7.125679 46 H 2.471784 5.645168 7.815842 5.650269 4.742735 47 H 5.836449 9.800463 11.667073 3.491820 8.899250 48 H 4.855991 7.557901 9.746124 3.492575 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167462 3.088194 1.393861 3.839508 4.492047 17 C 3.566386 3.638970 1.394844 3.627512 4.912186 18 C 3.672707 4.410193 5.889777 4.293176 2.217647 19 C 4.448055 4.387813 2.448925 4.862401 5.831682 20 C 4.744003 4.798516 2.438489 4.688907 6.168095 21 C 4.829582 2.528447 3.456226 6.032826 5.413411 22 C 3.915480 4.550159 6.181601 4.770556 2.436343 23 C 5.075358 5.073688 2.792551 5.194209 6.529095 24 C 4.940782 5.521581 7.020511 5.352435 3.585841 25 C 5.612391 3.475025 4.082581 6.531207 6.171638 26 C 6.159977 6.701187 8.326040 6.588372 4.722532 27 C 5.225218 5.707776 7.007962 5.441390 4.126025 28 C 7.353710 7.814515 9.423603 7.673774 5.972425 29 C 6.586579 6.977956 8.276335 6.709235 5.510734 30 C 7.537883 7.935847 9.402859 7.727174 6.302620 31 C 8.918587 9.259377 10.704542 9.041166 7.719751 32 H 1.093397 2.820921 2.634697 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183619 2.624189 34 H 2.746180 1.089004 2.863501 4.224624 3.071135 35 H 2.167379 4.190734 3.542109 1.090530 2.755184 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705997 4.018382 1.092479 2.726330 38 H 3.224363 2.424009 2.714039 3.780127 3.754703 39 H 3.753454 3.880694 2.130288 3.631851 4.938099 40 H 5.161224 5.067868 3.424289 5.643458 6.474514 41 H 5.624885 5.706670 3.422490 5.391178 7.023706 42 H 4.987564 2.864244 3.752469 6.271978 5.568167 43 H 4.950374 5.420829 7.181150 5.813844 3.495997 44 H 6.467614 4.458131 4.880583 7.254554 7.021241 45 H 6.338681 6.919270 8.607019 6.861764 4.846116 46 H 4.581843 5.060426 6.146647 4.726490 3.725672 47 H 8.289198 8.740411 10.414999 8.629804 6.866146 48 H 7.053626 7.377353 8.512022 7.063626 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796355 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510812 4.147681 6.837619 4.230600 4.780776 22 C 6.655099 7.280235 1.367515 8.010440 8.550309 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899977 7.769317 1.475714 9.253535 9.142171 25 C 4.683021 4.173642 7.310937 5.294648 4.836385 26 C 9.123623 9.133867 2.510061 10.488926 10.501123 27 C 8.072784 7.528453 2.483908 9.379333 8.906634 28 C 10.312725 10.122475 3.780505 11.670744 11.502618 29 C 9.391457 8.693901 3.763538 10.679801 10.060448 30 C 10.434107 9.927457 4.269714 11.758906 11.304752 31 C 11.781782 11.146802 5.704916 13.091573 12.513643 32 H 2.751932 3.850034 4.310124 3.981664 4.820204 33 H 4.138134 4.472480 3.618171 5.461289 5.724494 34 H 2.923817 4.160717 4.696606 4.203042 5.158426 35 H 4.565808 3.833886 4.109526 5.587754 4.990370 36 H 3.377848 3.005251 5.356391 4.164647 3.854481 37 H 4.558886 4.630787 4.321856 5.527153 5.584704 38 H 3.997516 2.873329 4.912447 5.045675 4.187598 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411913 4.634030 7.088796 4.058825 5.147578 43 H 7.572318 8.317316 2.212293 8.917382 9.574533 44 H 5.567506 4.712709 8.037179 6.062574 5.266645 45 H 9.261736 9.535064 2.740362 10.627617 10.875138 46 H 7.295598 6.557485 2.672965 8.560003 7.927327 47 H 11.252223 11.157562 4.654904 12.617888 12.535418 48 H 9.716675 8.764539 4.630725 10.951186 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793622 8.843796 0.000000 24 C 7.841131 2.537993 9.783001 0.000000 25 C 2.091132 7.715573 5.337618 8.014543 0.000000 26 C 8.966715 3.031832 11.090276 1.400496 9.217636 27 C 7.909676 3.763457 9.720918 1.400251 7.721234 28 C 9.996833 4.411924 12.188686 2.421671 10.036236 29 C 9.057157 4.946488 10.951190 2.421943 8.676087 30 C 10.038550 5.208143 12.127063 2.794186 9.791646 31 C 11.270369 6.619395 13.398727 4.229411 10.871984 32 H 4.832624 4.221260 4.845957 5.693921 5.970415 33 H 3.239209 3.840998 6.110764 4.615210 3.884418 34 H 2.644659 4.517339 5.147166 5.954842 4.136157 35 H 6.343091 4.880189 5.736293 4.917812 6.513320 36 H 6.020106 5.791847 4.338270 6.412947 6.495569 37 H 6.910557 4.657282 5.956000 5.393515 7.551895 38 H 3.705141 5.655958 5.087982 5.587582 3.185218 39 H 4.597562 7.261052 3.369265 7.389150 4.185268 40 H 4.720467 8.515662 2.161347 9.973192 6.024580 41 H 5.585762 9.420152 2.144185 9.811624 5.310998 42 H 1.080328 6.933965 4.875631 8.211491 3.150495 43 H 7.625568 1.079879 9.813995 2.942753 8.520092 44 H 3.135364 8.552945 5.900850 8.604945 1.080400 45 H 9.182655 2.744863 11.344053 2.162148 9.658349 46 H 7.219942 4.025239 8.806459 2.146489 6.912418 47 H 10.897032 5.075218 13.184309 3.404368 10.998794 48 H 9.324457 5.884775 11.092366 3.404938 8.705381 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804009 6.148835 8.073795 7.527299 8.390852 33 H 5.755558 4.825387 6.829803 6.063778 6.962668 34 H 7.021066 6.359789 8.228109 7.669733 8.514570 35 H 6.211727 4.761069 7.162923 5.941600 7.047787 36 H 7.669637 6.422058 8.738481 7.660649 8.735785 37 H 6.492805 5.654237 7.607132 6.900875 7.786337 38 H 6.947044 5.176130 7.788352 6.252196 7.487623 39 H 8.782178 6.970313 9.663044 8.043108 9.335716 40 H 11.150583 10.206546 12.381128 11.534263 12.557970 41 H 11.193358 9.448704 12.122119 10.523917 11.818886 42 H 9.268753 8.446110 10.381107 9.651251 10.555567 43 H 2.929751 4.299353 4.258230 5.300106 5.283167 44 H 9.811755 8.161123 10.523057 8.996837 10.151599 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276943 3.312133 0.000000 34 H 9.878810 2.593859 1.778320 0.000000 35 H 8.297136 3.058463 4.282394 4.730453 0.000000 36 H 10.023435 2.492839 4.743553 4.531048 1.775912 37 H 9.105251 2.474572 4.897821 4.856642 1.774434 38 H 8.654491 4.034881 2.571809 3.478965 3.480644 39 H 10.486104 4.305555 4.508529 4.617710 3.518799 40 H 13.917343 4.512083 6.141397 4.678346 6.463631 41 H 12.964235 5.796000 6.571738 6.158354 5.545970 42 H 11.835654 4.756157 3.632457 2.540780 6.741896 43 H 6.623136 5.156665 4.671499 5.291623 5.938289 44 H 11.136729 6.907485 4.774633 5.187816 7.120308 45 H 4.583693 6.828598 6.010750 7.074228 6.644174 46 H 4.597578 5.588905 4.280181 5.824756 3.959137 47 H 2.675652 8.947841 7.744589 9.086269 8.163115 48 H 2.675797 8.059325 6.514374 8.172783 6.186789 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815213 0.000000 39 H 3.149859 4.689398 2.394782 0.000000 40 H 4.973083 6.181357 6.023015 4.948314 0.000000 41 H 4.518743 6.285504 4.734761 2.494155 4.297952 42 H 6.246241 7.042834 4.522387 5.255270 4.317004 43 H 6.830493 5.623952 6.644443 8.318927 9.355296 44 H 7.183222 8.308082 3.709129 4.560078 6.823382 45 H 7.949822 6.655656 7.499281 9.293988 11.201524 46 H 5.630113 5.099311 4.217427 5.943335 9.439509 47 H 9.706595 8.493276 8.834695 10.723935 13.291028 48 H 7.930819 7.348407 6.307399 8.008319 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043229 0.000000 43 H 10.463362 7.604930 0.000000 44 H 5.541746 4.166383 9.360448 0.000000 45 H 11.636931 9.362759 2.295595 10.334177 0.000000 46 H 8.425465 7.825617 4.765775 7.322286 4.294798 47 H 13.175192 11.234714 4.715168 11.495837 2.455000 48 H 10.459451 10.012164 6.316038 8.902906 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627301 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 3103.0274085009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852883821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.55D-15 for 2792 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2866 1257. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003304 -0.000002283 2 9 0.000000367 -0.000002214 -0.000000324 3 9 -0.000000368 0.000001957 0.000000400 4 8 -0.000000323 0.000001608 0.000000618 5 7 0.000000215 -0.000000842 0.000002839 6 7 0.000000012 -0.000000478 -0.000001338 7 7 -0.000000232 0.000000394 0.000003923 8 7 0.000000344 -0.000000659 0.000005309 9 7 -0.000000570 0.000001878 -0.000000395 10 6 -0.000000010 0.000000112 0.000000306 11 6 0.000000059 -0.000000306 -0.000001781 12 6 0.000000272 -0.000001243 0.000001340 13 6 -0.000000053 0.000000709 0.000000154 14 6 -0.000000246 0.000001129 -0.000003028 15 6 0.000000256 -0.000001267 -0.000001859 16 6 0.000000247 -0.000000553 0.000000129 17 6 -0.000000460 0.000002382 0.000000454 18 6 0.000000263 -0.000001313 -0.000001701 19 6 -0.000000248 -0.000000144 -0.000000236 20 6 -0.000000496 0.000002737 0.000000678 21 6 0.000000382 -0.000001616 0.000004179 22 6 0.000000636 -0.000003283 -0.000002195 23 6 -0.000000054 0.000001528 0.000000455 24 6 0.000000116 -0.000000854 -0.000001504 25 6 0.000000194 0.000000516 0.000005657 26 6 0.000000169 -0.000001721 -0.000002133 27 6 -0.000000202 0.000000921 -0.000000661 28 6 -0.000000014 -0.000001134 -0.000001658 29 6 -0.000000353 0.000001546 -0.000000437 30 6 -0.000000206 0.000000615 -0.000000915 31 6 0.000000242 0.000001415 -0.000000940 32 1 0.000000187 -0.000001434 -0.000002053 33 1 0.000000281 -0.000001431 0.000001601 34 1 0.000000371 -0.000002498 0.000001065 35 1 -0.000000419 0.000002114 -0.000002619 36 1 -0.000000379 0.000001671 -0.000002977 37 1 -0.000000173 0.000000680 -0.000004344 38 1 -0.000000258 0.000001822 0.000001829 39 1 -0.000000527 0.000003265 0.000000749 40 1 0.000000244 -0.000001131 -0.000000183 41 1 -0.000000669 0.000004090 0.000000927 42 1 0.000000429 -0.000002772 0.000003741 43 1 0.000000702 -0.000004213 -0.000002254 44 1 -0.000000171 0.000001579 0.000006388 45 1 0.000000460 -0.000003031 -0.000002450 46 1 -0.000000272 0.000001628 -0.000000429 47 1 0.000000306 -0.000001777 -0.000002050 48 1 -0.000000464 0.000002923 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000096 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= -1.82D-11 DEPred=-7.02D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00289 0.00368 0.00467 0.00635 Eigenvalues --- 0.00852 0.00980 0.01132 0.01422 0.01490 Eigenvalues --- 0.01716 0.01861 0.01932 0.02083 0.02102 Eigenvalues --- 0.02145 0.02158 0.02164 0.02194 0.02205 Eigenvalues --- 0.02213 0.02216 0.02217 0.02241 0.02252 Eigenvalues --- 0.02264 0.02276 0.02288 0.02320 0.02461 Eigenvalues --- 0.02505 0.02579 0.02732 0.03483 0.03886 Eigenvalues --- 0.04889 0.04971 0.05296 0.05535 0.05613 Eigenvalues --- 0.05687 0.06054 0.06436 0.06552 0.06977 Eigenvalues --- 0.07610 0.08283 0.08368 0.09320 0.12369 Eigenvalues --- 0.14433 0.14896 0.15547 0.15956 0.15980 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16025 0.16076 0.16149 0.16330 0.17155 Eigenvalues --- 0.17471 0.18932 0.19919 0.21942 0.22236 Eigenvalues --- 0.22729 0.23008 0.23257 0.23826 0.24034 Eigenvalues --- 0.24250 0.24674 0.24780 0.24912 0.25026 Eigenvalues --- 0.25260 0.25678 0.25958 0.26521 0.26951 Eigenvalues --- 0.28177 0.28970 0.29514 0.30484 0.31907 Eigenvalues --- 0.32412 0.32760 0.33222 0.34513 0.34536 Eigenvalues --- 0.34565 0.34617 0.34676 0.34853 0.35034 Eigenvalues --- 0.35433 0.35488 0.35531 0.35560 0.35649 Eigenvalues --- 0.35728 0.35735 0.36017 0.36067 0.36246 Eigenvalues --- 0.36320 0.40347 0.41446 0.42047 0.42641 Eigenvalues --- 0.42969 0.43497 0.44020 0.45396 0.46046 Eigenvalues --- 0.46551 0.46862 0.47466 0.47710 0.47792 Eigenvalues --- 0.48000 0.48843 0.49694 0.50475 0.51778 Eigenvalues --- 0.52641 0.53656 0.54841 0.56311 0.60836 Eigenvalues --- 0.64841 0.65061 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.83102757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64053 0.35947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 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0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.970041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702646 2.596014 2 9 0 -3.549733 -0.996886 1.767335 3 9 0 -6.992076 -0.956236 -1.398009 4 8 0 -0.814861 0.235592 -1.266449 5 7 0 -2.117983 2.018919 0.700403 6 7 0 1.555444 -1.053185 0.250000 7 7 0 -1.848192 2.725541 -0.421955 8 7 0 -3.657536 3.572047 0.624018 9 7 0 8.632066 0.992281 -1.669862 10 6 0 -1.513916 -0.222740 -0.135154 11 6 0 -0.878891 -1.581465 0.288197 12 6 0 -1.366019 0.817227 1.003249 13 6 0 -2.998721 -0.432971 -0.467666 14 6 0 -0.818774 -2.562058 -0.887502 15 6 0 0.489165 -1.409263 0.897552 16 6 0 -3.943087 -0.804499 0.487838 17 6 0 -3.470898 -0.248783 -1.767172 18 6 0 2.658558 -0.984801 1.075101 19 6 0 -5.286274 -0.986562 0.208996 20 6 0 -4.810138 -0.420925 -2.100104 21 6 0 -3.202375 2.529644 1.300689 22 6 0 2.416974 -1.301285 2.383372 23 6 0 -5.695609 -0.786902 -1.100019 24 6 0 3.953516 -0.574082 0.498797 25 6 0 -2.798479 3.644438 -0.421791 26 6 0 5.151756 -0.726325 1.207621 27 6 0 3.989667 -0.017003 -0.785360 28 6 0 6.357020 -0.323110 0.655865 29 6 0 5.189572 0.387711 -1.348615 30 6 0 6.378883 0.237077 -0.626855 31 6 0 7.624966 0.654467 -1.203859 32 1 0 -1.530687 -1.998299 1.060808 33 1 0 -0.311700 1.081038 1.105829 34 1 0 -1.733416 0.429167 1.952121 35 1 0 -0.159697 -2.178722 -1.667200 36 1 0 -1.814757 -2.714481 -1.309980 37 1 0 -0.436483 -3.527469 -0.547875 38 1 0 -1.011866 1.182586 -1.366755 39 1 0 -2.757878 0.030803 -2.532862 40 1 0 -5.983274 -1.271777 0.986501 41 1 0 -5.164121 -0.275515 -3.113358 42 1 0 -3.611475 2.120435 2.212990 43 1 0 3.101832 -1.308157 3.218274 44 1 0 -2.866401 4.390493 -1.200285 45 1 0 5.152420 -1.174161 2.195092 46 1 0 3.063248 0.096698 -1.335569 47 1 0 7.280159 -0.445756 1.210625 48 1 0 5.209123 0.820714 -2.342259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754629 4.676621 0.000000 4 O 4.600392 4.266424 6.292515 0.000000 5 N 5.073544 3.504759 6.083721 2.957514 0.000000 6 N 2.560131 5.326192 8.705483 3.094982 4.809860 7 N 5.960951 4.641626 6.400602 2.825029 1.353436 8 N 7.158792 4.711045 5.976044 4.773531 2.188211 9 N 9.348243 12.812780 15.747521 9.485766 11.056025 10 C 3.851193 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108534 6.372223 2.392220 3.829886 12 C 3.662985 2.939973 6.368966 2.406990 1.449562 13 C 5.014514 2.369989 4.133549 2.419560 2.855145 14 C 3.920976 4.117775 6.399136 2.823200 5.019436 15 C 1.745161 4.152022 7.838610 3.014785 4.311441 16 C 5.233935 1.352351 3.588283 3.734315 3.368662 17 C 6.250853 3.613670 3.610466 2.745883 3.614108 18 C 2.534430 6.246777 9.962521 4.363125 5.654916 19 C 6.542085 2.333260 2.343746 4.864579 4.394595 20 C 7.399403 4.108216 2.353794 4.133792 4.587306 21 C 5.942285 3.574189 5.813447 4.189641 1.340555 22 C 1.715644 6.006143 10.146335 5.111549 5.867024 23 C 7.497135 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621463 11.115300 5.148697 6.605104 25 C 7.097842 5.186380 6.301227 4.033412 2.089188 26 C 4.705953 8.723669 12.422352 6.530454 7.787345 27 C 4.968842 8.019912 11.038848 4.835157 6.607258 28 C 6.079920 9.991652 13.521006 7.446027 8.792768 29 C 6.287149 9.380923 12.255659 6.006922 7.762711 30 C 6.759633 10.287479 13.446234 7.222121 8.782557 31 C 8.190715 11.680277 14.706801 8.450448 10.020629 32 H 2.775463 2.361897 6.079346 3.304361 4.075887 33 H 3.335199 3.903872 7.419374 2.568200 2.075247 34 H 3.345005 2.316632 6.387192 3.352671 2.059612 35 H 4.387730 4.968412 6.946102 2.533526 5.201983 36 H 4.787807 3.928123 5.468438 3.115223 5.151569 37 H 3.827753 4.632103 7.092938 3.849694 5.928580 38 H 5.213123 4.584037 6.351256 0.972456 2.489195 39 H 6.457834 4.491645 4.493391 2.328316 3.849165 40 H 6.948546 2.570484 2.608282 5.836132 5.084389 41 H 8.352187 5.191126 2.597541 4.752722 5.393344 42 H 5.821918 3.149621 5.825262 4.845634 2.128084 43 H 2.452566 6.815088 11.104994 6.151128 6.682482 44 H 8.044097 6.188503 6.756316 4.634263 3.130033 45 H 4.439709 8.714463 12.666753 7.041173 8.080137 46 H 4.897776 7.386167 10.110495 3.881212 5.889421 47 H 6.780732 10.858187 14.517653 8.492907 9.729338 48 H 7.108159 9.844288 12.366019 6.147205 8.023713 6 7 8 9 10 6 N 0.000000 7 N 5.129818 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612383 10.695666 12.765242 0.000000 10 C 3.202961 2.980999 4.424009 10.333081 0.000000 11 C 2.491290 4.471483 5.864498 10.045719 1.558402 12 C 3.549757 2.430094 3.603318 10.350742 1.548989 13 C 4.651895 3.361846 4.203093 11.779296 1.536036 14 C 3.034389 5.406953 6.926075 10.127377 2.553755 15 C 1.297330 4.929599 6.487173 8.869377 2.546891 16 C 5.509289 4.204461 4.387966 12.884819 2.574380 17 C 5.475414 3.645461 4.511249 12.166817 2.548320 18 C 1.379249 6.026492 7.801371 6.864872 4.410782 19 C 6.842166 5.098845 4.858595 14.183304 3.864265 20 C 6.814938 4.635684 4.969221 13.523132 3.842575 21 C 6.047930 2.199929 1.323503 12.298034 3.533858 22 C 2.314101 6.502063 7.984007 7.766370 4.791464 23 C 7.380463 5.253536 5.111407 14.448961 4.328487 24 C 2.458086 6.737589 8.667997 5.389379 5.515265 25 C 6.440156 1.321899 1.355336 11.800380 4.085012 26 C 3.735951 7.973090 9.819380 4.831777 6.818198 27 C 2.840965 6.460202 8.564307 4.832480 5.545676 28 C 4.873691 8.819381 10.745446 3.509286 7.911221 29 C 4.223581 7.473572 9.607425 3.509910 6.839729 30 C 5.069439 8.597627 10.649714 2.595193 7.921457 31 C 6.470617 9.728384 11.796113 1.159968 9.242878 32 H 3.327891 4.961256 5.978548 10.939912 2.140845 33 H 2.962023 2.720170 4.199035 9.365003 2.164532 34 H 3.988883 3.304957 3.917115 10.994502 2.197699 35 H 2.807881 5.334178 7.110268 9.346141 2.829654 36 H 4.068377 5.512127 6.830565 11.090793 2.771190 37 H 3.275127 6.411623 7.883631 10.194389 3.500348 38 H 3.768773 1.993188 4.083170 9.650570 1.934900 39 H 5.246342 3.541902 4.828632 11.462985 2.713067 40 H 7.577763 5.921250 5.385451 15.026323 4.725859 41 H 7.554436 5.219710 5.571491 13.929313 4.711314 42 H 6.373559 3.227732 2.152703 12.893935 3.924793 43 H 3.356631 7.350151 8.731301 7.731065 5.807645 44 H 7.161681 2.101098 2.150310 11.999295 4.923985 45 H 4.090996 8.430016 10.129664 5.633762 7.125678 46 H 2.471787 5.645153 7.815816 5.650270 4.742729 47 H 5.836448 9.800470 11.667048 3.491820 8.899248 48 H 4.855994 7.557885 9.746091 3.492576 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532137 3.910753 3.075946 0.000000 15 C 1.507497 2.900024 3.870700 2.495207 0.000000 16 C 3.167464 3.088192 1.393861 3.839519 4.492045 17 C 3.566382 3.638973 1.394844 3.627509 4.912186 18 C 3.672707 4.410180 5.889775 4.293180 2.217647 19 C 4.448056 4.387812 2.448925 4.862413 5.831680 20 C 4.744000 4.798519 2.438489 4.688906 6.168093 21 C 4.829589 2.528447 3.456247 6.032841 5.413407 22 C 3.915480 4.550150 6.181597 4.770559 2.436343 23 C 5.075357 5.073689 2.792551 5.194215 6.529093 24 C 4.940782 5.521563 7.020510 5.352441 3.585841 25 C 5.612393 3.475025 4.082581 6.531210 6.171642 26 C 6.159977 6.701172 8.326038 6.588375 4.722531 27 C 5.225220 5.707752 7.007961 5.441400 4.126026 28 C 7.353710 7.814498 9.423602 7.673779 5.972425 29 C 6.586581 6.977931 8.276336 6.709246 5.510735 30 C 7.537884 7.935825 9.402859 7.727183 6.302620 31 C 8.918588 9.259354 10.704543 9.041176 7.719752 32 H 1.093397 2.820925 2.634693 2.149548 2.110313 33 H 2.842384 1.091653 3.462397 4.183616 2.624188 34 H 2.746179 1.089004 2.863503 4.224625 3.071125 35 H 2.167379 4.190731 3.542116 1.090530 2.755184 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705997 4.018384 1.092479 2.726331 38 H 3.224364 2.424011 2.714034 3.780123 3.754712 39 H 3.753448 3.880698 2.130288 3.631840 4.938099 40 H 5.161227 5.067866 3.424289 5.643472 6.474511 41 H 5.624880 5.706673 3.422490 5.391174 7.023705 42 H 4.987575 2.864244 3.752502 6.271999 5.568159 43 H 4.950374 5.420819 7.181145 5.813847 3.495997 44 H 6.467616 4.458131 4.880578 7.254555 7.021247 45 H 6.338679 6.919260 8.607017 6.861763 4.846114 46 H 4.581845 5.060399 6.146647 4.726504 3.725674 47 H 8.289198 8.740396 10.414998 8.629808 6.866145 48 H 7.053629 7.377325 8.512023 7.063640 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796357 0.000000 19 C 1.383853 2.783011 7.991902 0.000000 20 C 2.756148 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147714 6.837598 4.230619 4.780811 22 C 6.655090 7.280234 1.367515 8.010430 8.550306 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899972 7.769321 1.475714 9.253531 9.142175 25 C 4.683011 4.173651 7.310936 5.294637 4.836392 26 C 9.123616 9.133871 2.510061 10.488920 10.501126 27 C 8.072780 7.528460 2.483908 9.379332 8.906642 28 C 10.312719 10.122480 3.780504 11.670739 11.502624 29 C 9.391453 8.693909 3.763538 10.679800 10.060459 30 C 10.434102 9.927465 4.269714 11.758904 11.304761 31 C 11.781778 11.146811 5.704916 13.091572 12.513655 32 H 2.751931 3.850025 4.310123 3.981661 4.820194 33 H 4.138132 4.472481 3.618158 5.461288 5.724495 34 H 2.923817 4.160721 4.696584 4.203044 5.158431 35 H 4.565821 3.833890 4.109529 5.587768 4.990377 36 H 3.377865 3.005244 5.356394 4.164664 3.854479 37 H 4.558896 4.630782 4.321862 5.527163 5.584701 38 H 3.997509 2.873324 4.912458 5.045667 4.187591 39 H 3.350683 1.082981 6.586853 3.865954 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409886 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411943 4.634074 7.088765 4.058863 5.147629 43 H 7.572307 8.317314 2.212293 8.917370 9.574528 44 H 5.567491 4.712712 8.037184 6.062556 5.266643 45 H 9.261728 9.535065 2.740362 10.627610 10.875138 46 H 7.295595 6.557492 2.672965 8.560003 7.927337 47 H 11.252216 11.157566 4.654903 12.617883 12.535423 48 H 9.716673 8.764549 4.630725 10.951188 10.098807 21 22 23 24 25 21 C 0.000000 22 C 6.886603 0.000000 23 C 4.793651 8.843789 0.000000 24 C 7.841104 2.537993 9.783001 0.000000 25 C 2.091132 7.715572 5.337614 8.014538 0.000000 26 C 8.966688 3.031831 11.090275 1.400496 9.217634 27 C 7.909644 3.763456 9.720922 1.400251 7.721221 28 C 9.996801 4.411923 12.188687 2.421671 10.036231 29 C 9.057122 4.946487 10.951196 2.421943 8.676072 30 C 10.038515 5.208142 12.127068 2.794186 9.791635 31 C 11.270331 6.619394 13.398733 4.229411 10.871971 32 H 4.832634 4.221260 4.845950 5.693921 5.970417 33 H 3.239202 3.840994 6.110764 4.615189 3.884419 34 H 2.644656 4.517320 5.147170 5.954817 4.136156 35 H 6.343104 4.880190 5.736304 4.917818 6.513325 36 H 6.020126 5.791849 4.338279 6.412951 6.495570 37 H 6.910569 4.657287 5.956003 5.393524 7.551898 38 H 3.705152 5.655971 5.087974 5.587592 3.185225 39 H 4.597597 7.261054 3.369265 7.389157 4.185287 40 H 4.720479 8.515650 2.161347 9.973185 6.024564 41 H 5.585801 9.420151 2.144185 9.811631 5.311010 42 H 1.080328 6.933931 4.875679 8.211453 3.150495 43 H 7.625540 1.079879 9.813986 2.942752 8.520090 44 H 3.135364 8.552951 5.900838 8.604948 1.080400 45 H 9.182631 2.744863 11.344049 2.162148 9.658352 46 H 7.219911 4.025238 8.806465 2.146489 6.912402 47 H 10.897000 5.075217 13.184309 3.404368 10.998791 48 H 9.324420 5.884774 11.092375 3.404938 8.705361 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755543 4.825355 6.829782 6.063744 6.962640 34 H 7.021042 6.359760 8.228083 7.669703 8.514541 35 H 6.211730 4.761081 7.162927 5.941612 7.047796 36 H 7.669640 6.422067 8.738486 7.660660 8.735793 37 H 6.492811 5.654253 7.607141 6.900892 7.786351 38 H 6.947056 5.176134 7.788363 6.252199 7.487630 39 H 8.782185 6.970324 9.663054 8.043121 9.335728 40 H 11.150574 10.206542 12.381121 11.534260 12.557965 41 H 11.193364 9.448716 12.122128 10.523932 11.818899 42 H 9.268712 8.446070 10.381062 9.651207 10.555520 43 H 2.929751 4.299351 4.258229 5.300104 5.283165 44 H 9.811762 8.161118 10.523062 8.996831 10.151598 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276913 3.312140 0.000000 34 H 9.878780 2.593864 1.778320 0.000000 35 H 8.297146 3.058463 4.282386 4.730451 0.000000 36 H 10.023445 2.492839 4.743551 4.531053 1.775912 37 H 9.105266 2.474571 4.897820 4.856643 1.774434 38 H 8.654497 4.034882 2.571812 3.478967 3.480640 39 H 10.486118 4.305545 4.508531 4.617715 3.518795 40 H 13.917338 4.512082 6.141395 4.678347 6.463647 41 H 12.964251 5.795989 6.571740 6.158360 5.545974 42 H 11.835604 4.756172 3.632446 2.540777 6.741913 43 H 6.623134 5.156664 4.671495 5.291602 5.938292 44 H 11.136727 6.907484 4.774636 5.187815 7.120312 45 H 4.583693 6.828596 6.010742 7.074209 6.644172 46 H 4.597578 5.588907 4.280143 5.824726 3.959153 47 H 2.675652 8.947840 7.744572 9.086244 8.163118 48 H 2.675797 8.059327 6.514335 8.172751 6.186805 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979320 4.815210 0.000000 39 H 3.149842 4.689387 2.394779 0.000000 40 H 4.973104 6.181371 6.023007 4.948314 0.000000 41 H 4.518735 6.285496 4.734755 2.494155 4.297952 42 H 6.246273 7.042852 4.522400 5.255311 4.317037 43 H 6.830496 5.623957 6.644456 8.318929 9.355281 44 H 7.183219 8.308084 3.709134 4.560091 6.823359 45 H 7.949821 6.655656 7.499296 9.293993 11.201513 46 H 5.630125 5.099330 4.217426 5.943347 9.439508 47 H 9.706598 8.493282 8.834708 10.723945 13.291019 48 H 7.930832 7.348427 6.307398 8.008333 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043283 0.000000 43 H 10.463359 7.604888 0.000000 44 H 5.541750 4.166382 9.360452 0.000000 45 H 11.636933 9.362720 2.295597 10.334188 0.000000 46 H 8.425478 7.825581 4.765772 7.322276 4.294797 47 H 13.175200 11.234667 4.715168 11.495845 2.455000 48 H 10.459470 10.012118 6.316035 8.902893 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627302 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 3103.0275883173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854682286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000537 -0.000003366 -0.000002242 2 9 0.000000323 -0.000002243 -0.000000366 3 9 -0.000000416 0.000001943 0.000000374 4 8 -0.000000210 0.000001597 0.000000565 5 7 -0.000000122 -0.000000939 0.000003478 6 7 -0.000000161 -0.000000411 -0.000001558 7 7 0.000000426 0.000000855 0.000004280 8 7 0.000000229 -0.000001074 0.000005387 9 7 -0.000000377 0.000001885 -0.000000563 10 6 -0.000000146 0.000000223 0.000000221 11 6 0.000000075 -0.000000461 -0.000001698 12 6 0.000000303 -0.000001250 0.000001353 13 6 -0.000000249 0.000000566 0.000000264 14 6 -0.000000276 0.000001155 -0.000003014 15 6 0.000000208 -0.000001017 -0.000001851 16 6 0.000000286 -0.000000471 -0.000000239 17 6 -0.000000375 0.000002394 0.000000611 18 6 0.000000192 -0.000001464 -0.000001678 19 6 -0.000000028 -0.000000230 -0.000000024 20 6 -0.000000377 0.000002828 0.000000572 21 6 0.000000343 -0.000001803 0.000003870 22 6 0.000000504 -0.000003223 -0.000001979 23 6 -0.000000209 0.000001438 0.000000525 24 6 0.000000153 -0.000000773 -0.000001494 25 6 -0.000000122 0.000000791 0.000005297 26 6 0.000000389 -0.000001682 -0.000001932 27 6 -0.000000142 0.000000946 -0.000000898 28 6 0.000000078 -0.000000979 -0.000001853 29 6 -0.000000081 0.000001493 -0.000000391 30 6 -0.000000077 0.000000645 -0.000001077 31 6 -0.000000391 0.000001234 -0.000000545 32 1 0.000000255 -0.000001404 -0.000002101 33 1 0.000000318 -0.000001449 0.000001599 34 1 0.000000416 -0.000002466 0.000000994 35 1 -0.000000432 0.000002101 -0.000002634 36 1 -0.000000328 0.000001679 -0.000002960 37 1 -0.000000187 0.000000679 -0.000004328 38 1 -0.000000233 0.000001740 0.000001860 39 1 -0.000000543 0.000003349 0.000000800 40 1 0.000000212 -0.000001186 -0.000000198 41 1 -0.000000718 0.000004124 0.000000885 42 1 0.000000486 -0.000002776 0.000003472 43 1 0.000000710 -0.000004258 -0.000002263 44 1 -0.000000108 0.000001614 0.000006384 45 1 0.000000436 -0.000002967 -0.000002466 46 1 -0.000000310 0.000001575 -0.000000443 47 1 0.000000239 -0.000001756 -0.000002029 48 1 -0.000000502 0.000002793 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000738 RMS 0.000000168 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 4.09D-11 DEPred=-1.97D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00252 0.00323 0.00529 0.00732 Eigenvalues --- 0.00830 0.00940 0.01232 0.01394 0.01492 Eigenvalues --- 0.01710 0.01839 0.01966 0.02095 0.02106 Eigenvalues --- 0.02152 0.02160 0.02174 0.02193 0.02205 Eigenvalues --- 0.02208 0.02217 0.02217 0.02238 0.02255 Eigenvalues --- 0.02268 0.02279 0.02290 0.02316 0.02470 Eigenvalues --- 0.02510 0.02688 0.02732 0.03338 0.03881 Eigenvalues --- 0.04923 0.05173 0.05295 0.05560 0.05612 Eigenvalues --- 0.05686 0.05980 0.06449 0.06528 0.07128 Eigenvalues --- 0.07549 0.08280 0.08373 0.09308 0.12548 Eigenvalues --- 0.14418 0.15213 0.15477 0.15928 0.15959 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16071 0.16155 0.16362 0.17111 Eigenvalues --- 0.17411 0.19165 0.20291 0.21928 0.22124 Eigenvalues --- 0.22685 0.22846 0.23215 0.23777 0.23956 Eigenvalues --- 0.24168 0.24732 0.24805 0.24984 0.25215 Eigenvalues --- 0.25438 0.25734 0.25984 0.26452 0.27111 Eigenvalues --- 0.28233 0.28955 0.29511 0.30221 0.31835 Eigenvalues --- 0.32322 0.32894 0.33429 0.34510 0.34533 Eigenvalues --- 0.34554 0.34629 0.34743 0.34853 0.35029 Eigenvalues --- 0.35405 0.35488 0.35523 0.35569 0.35642 Eigenvalues --- 0.35710 0.35736 0.35995 0.36058 0.36212 Eigenvalues --- 0.36385 0.40181 0.41512 0.42051 0.42642 Eigenvalues --- 0.42951 0.43538 0.44152 0.45624 0.46168 Eigenvalues --- 0.46588 0.46877 0.47404 0.47705 0.47799 Eigenvalues --- 0.48013 0.48823 0.49696 0.50204 0.51754 Eigenvalues --- 0.52654 0.53663 0.54860 0.56327 0.60920 Eigenvalues --- 0.65023 0.65438 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.11115392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51385 0.48615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 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 0.000031 0.000004 NO Predicted change in Energy=-9.320776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762559 -1.702635 2.596032 2 9 0 -3.549744 -0.996913 1.767332 3 9 0 -6.992065 -0.956243 -1.398035 4 8 0 -0.814853 0.235597 -1.266423 5 7 0 -2.117990 2.018925 0.700410 6 7 0 1.555444 -1.053177 0.250012 7 7 0 -1.848155 2.725562 -0.421929 8 7 0 -3.657564 3.572030 0.623962 9 7 0 8.632057 0.992270 -1.669895 10 6 0 -1.513917 -0.222736 -0.135134 11 6 0 -0.878890 -1.581459 0.288221 12 6 0 -1.366034 0.817232 1.003271 13 6 0 -2.998718 -0.432972 -0.467660 14 6 0 -0.818773 -2.562056 -0.887474 15 6 0 0.489168 -1.409253 0.897571 16 6 0 -3.943090 -0.804515 0.487834 17 6 0 -3.470888 -0.248769 -1.767166 18 6 0 2.658563 -0.984795 1.075107 19 6 0 -5.286273 -0.986581 0.208981 20 6 0 -4.810125 -0.420913 -2.100109 21 6 0 -3.202420 2.529627 1.300645 22 6 0 2.416986 -1.301278 2.383379 23 6 0 -5.695601 -0.786907 -1.100034 24 6 0 3.953518 -0.574080 0.498795 25 6 0 -2.798456 3.644443 -0.421804 26 6 0 5.151766 -0.726354 1.207600 27 6 0 3.989658 -0.016975 -0.785351 28 6 0 6.357027 -0.323143 0.655835 29 6 0 5.189561 0.387736 -1.348613 30 6 0 6.378879 0.237072 -0.626873 31 6 0 7.624960 0.654459 -1.203885 32 1 0 -1.530684 -1.998291 1.060836 33 1 0 -0.311716 1.081040 1.105868 34 1 0 -1.733448 0.429173 1.952137 35 1 0 -0.159701 -2.178722 -1.667176 36 1 0 -1.814757 -2.714485 -1.309947 37 1 0 -0.436478 -3.527464 -0.547844 38 1 0 -1.011847 1.182594 -1.366725 39 1 0 -2.757864 0.030830 -2.532848 40 1 0 -5.983278 -1.271808 0.986478 41 1 0 -5.164102 -0.275492 -3.113363 42 1 0 -3.611558 2.120404 2.212923 43 1 0 3.101848 -1.308151 3.218277 44 1 0 -2.866350 4.390505 -1.200294 45 1 0 5.152437 -1.174213 2.195061 46 1 0 3.063234 0.096749 -1.335544 47 1 0 7.280172 -0.445812 1.210580 48 1 0 5.209104 0.820760 -2.342248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447555 0.000000 3 F 8.754649 4.676620 0.000000 4 O 4.600384 4.266425 6.292516 0.000000 5 N 5.073555 3.504786 6.083725 2.957509 0.000000 6 N 2.560131 5.326196 8.705479 3.094967 4.809863 7 N 5.960943 4.641668 6.400647 2.825032 1.353436 8 N 7.158816 4.711068 5.976004 4.773505 2.188211 9 N 9.348243 12.812792 15.747501 9.485749 11.056033 10 C 3.851197 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662994 2.939983 6.368964 2.406992 1.449562 13 C 5.014525 2.369989 4.133549 2.419561 2.855148 14 C 3.920973 4.117750 6.399128 2.823204 5.019435 15 C 1.745161 4.152026 7.838614 3.014775 4.311444 16 C 5.233952 1.352351 3.588283 3.734316 3.368678 17 C 6.250864 3.613670 3.610466 2.745883 3.614098 18 C 2.534430 6.246791 9.962523 4.363111 5.654926 19 C 6.542104 2.333259 2.343746 4.864580 4.394610 20 C 7.399416 4.108215 2.353794 4.133792 4.587299 21 C 5.942317 3.574202 5.813396 4.189617 1.340555 22 C 1.715644 6.006165 10.146348 5.111538 5.867038 23 C 7.497153 3.587561 1.341007 4.989479 4.890153 24 C 3.981740 7.621477 11.115295 5.148682 6.605113 25 C 7.097846 5.186419 6.301246 4.033398 2.089188 26 C 4.705954 8.723690 12.422351 6.530442 7.787371 27 C 4.968840 8.019916 11.038834 4.835137 6.607249 28 C 6.079921 9.991672 13.521001 7.446014 8.792791 29 C 6.287147 9.380928 12.255640 6.006903 7.762703 30 C 6.759632 10.287492 13.446220 7.222105 8.782566 31 C 8.190715 11.680290 14.706783 8.450432 10.020637 32 H 2.775465 2.361884 6.079357 3.304361 4.075888 33 H 3.335192 3.903876 7.419374 2.568206 2.075247 34 H 3.345034 2.316637 6.387181 3.352672 2.059613 35 H 4.387729 4.968390 6.946084 2.533527 5.201980 36 H 4.787805 3.928088 5.468427 3.115234 5.151569 37 H 3.827747 4.632079 7.092935 3.849695 5.928580 38 H 5.213109 4.584047 6.351269 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328316 3.849145 40 H 6.948568 2.570484 2.608282 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752722 5.393331 42 H 5.821967 3.149610 5.825170 4.845607 2.128084 43 H 2.452566 6.815115 11.105011 6.151117 6.682499 44 H 8.044093 6.188546 6.756356 4.634250 3.130034 45 H 4.439711 8.714490 12.666758 7.041163 8.080174 46 H 4.897773 7.386163 10.110476 3.881187 5.889393 47 H 6.780734 10.858212 14.517650 8.492896 9.729370 48 H 7.108157 9.844288 12.365993 6.147184 8.023694 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612381 10.695632 12.765255 0.000000 10 C 3.202959 2.981010 4.423991 10.333078 0.000000 11 C 2.491290 4.471489 5.864486 10.045716 1.558402 12 C 3.549769 2.430094 3.603318 10.350762 1.548989 13 C 4.651892 3.361877 4.203065 11.779287 1.536036 14 C 3.034386 5.406964 6.926052 10.127369 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509289 4.204505 4.387961 12.884818 2.574381 17 C 5.475408 3.645486 4.511191 12.166795 2.548321 18 C 1.379249 6.026472 7.801388 6.864871 4.410783 19 C 6.842164 5.098893 4.858584 14.183298 3.864266 20 C 6.814932 4.635716 4.969160 13.523107 3.842576 21 C 6.047941 2.199929 1.323503 12.298066 3.533838 22 C 2.314101 6.502047 7.984037 7.766370 4.791467 23 C 7.380459 5.253580 5.111368 14.448944 4.328487 24 C 2.458085 6.737564 8.668014 5.389378 5.515265 25 C 6.440141 1.321899 1.355337 11.800355 4.085008 26 C 3.735949 7.973078 9.819421 4.831777 6.818203 27 C 2.840967 6.460158 8.564294 4.832479 5.545670 28 C 4.873689 8.819364 10.745484 3.509286 7.911225 29 C 4.223581 7.473527 9.607414 3.509909 6.839724 30 C 5.069438 8.597597 10.649729 2.595193 7.921456 31 C 6.470615 9.728352 11.796127 1.159968 9.242877 32 H 3.327891 4.961266 5.978541 10.939911 2.140846 33 H 2.962036 2.720158 4.199043 9.365031 2.164533 34 H 3.988909 3.304958 3.917119 10.994538 2.197698 35 H 2.807879 5.334183 7.110240 9.346133 2.829652 36 H 4.068375 5.512150 6.830536 11.090785 2.771192 37 H 3.275122 6.411631 7.883612 10.194376 3.500348 38 H 3.768752 1.993188 4.083144 9.650544 1.934901 39 H 5.246333 3.541910 4.828562 11.462956 2.713067 40 H 7.577764 5.921302 5.385456 15.026322 4.725860 41 H 7.554428 5.219736 5.571416 13.929279 4.711314 42 H 6.373582 3.227731 2.152703 12.893993 3.924765 43 H 3.356631 7.350134 8.731340 7.731065 5.807649 44 H 7.161657 2.101098 2.150310 11.999245 4.923985 45 H 4.090993 8.430015 10.129723 5.633763 7.125685 46 H 2.471791 5.645094 7.815777 5.650269 4.742717 47 H 5.836445 9.800462 11.667101 3.491820 8.899253 48 H 4.855995 7.557830 9.746060 3.492575 7.152569 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507496 2.900031 3.870701 2.495206 0.000000 16 C 3.167460 3.088196 1.393862 3.839502 4.492049 17 C 3.566389 3.638967 1.394844 3.627515 4.912187 18 C 3.672706 4.410198 5.889776 4.293174 2.217647 19 C 4.448054 4.387814 2.448925 4.862396 5.831683 20 C 4.744006 4.798513 2.438489 4.688909 6.168096 21 C 4.829578 2.528447 3.456210 6.032817 5.413415 22 C 3.915480 4.550167 6.181604 4.770553 2.436343 23 C 5.075359 5.073687 2.792552 5.194207 6.529097 24 C 4.940781 5.521583 7.020508 5.352434 3.585841 25 C 5.612390 3.475024 4.082587 6.531204 6.171634 26 C 6.159973 6.701203 8.326041 6.588359 4.722529 27 C 5.225221 5.707759 7.007952 5.441405 4.126026 28 C 7.353707 7.814528 9.423602 7.673764 5.972424 29 C 6.586581 6.977940 8.276325 6.709247 5.510735 30 C 7.537882 7.935845 9.402853 7.727175 6.302619 31 C 8.918586 9.259374 10.704535 9.041168 7.719750 32 H 1.093397 2.820920 2.634700 2.149548 2.110314 33 H 2.842381 1.091653 3.462398 4.183619 2.624187 34 H 2.746183 1.089004 2.863497 4.224626 3.071146 35 H 2.167379 4.190735 3.542104 1.090530 2.755184 36 H 2.171114 4.245627 2.704906 1.092567 3.447439 37 H 2.163717 4.705997 4.018381 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780128 3.754697 39 H 3.753459 3.880690 2.130288 3.631858 4.938100 40 H 5.161222 5.067870 3.424289 5.643451 6.474515 41 H 5.624888 5.706666 3.422490 5.391182 7.023708 42 H 4.987559 2.864244 3.752443 6.271965 5.568176 43 H 4.950374 5.420838 7.181155 5.813841 3.495997 44 H 6.467614 4.458130 4.880594 7.254553 7.021234 45 H 6.338674 6.919298 8.607023 6.861740 4.846112 46 H 4.581848 5.060392 6.146632 4.726520 3.725675 47 H 8.289194 8.740431 10.415001 8.629788 6.866144 48 H 7.053630 7.377327 8.512007 7.063648 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796353 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135186 2.424581 0.000000 21 C 3.510806 4.147653 6.837628 4.230590 4.780746 22 C 6.655105 7.280237 1.367515 8.010446 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899976 7.769311 1.475714 9.253534 9.142166 25 C 4.683039 4.173639 7.310927 5.294668 4.836387 26 C 9.123627 9.133864 2.510061 10.488928 10.501119 27 C 8.072776 7.528442 2.483907 9.379325 8.906624 28 C 10.312728 10.122469 3.780504 11.670745 11.502612 29 C 9.391448 8.693888 3.763537 10.679792 10.060436 30 C 10.434103 9.927447 4.269713 11.758901 11.304742 31 C 11.781778 11.146791 5.704915 13.091568 12.513632 32 H 2.751932 3.850040 4.310124 3.981666 4.820210 33 H 4.138134 4.472480 3.618173 5.461289 5.724494 34 H 2.923813 4.160711 4.696620 4.203037 5.158419 35 H 4.565801 3.833885 4.109524 5.587746 4.990367 36 H 3.377840 3.005258 5.356389 4.164639 3.854485 37 H 4.558882 4.630792 4.321853 5.527150 5.584709 38 H 3.997521 2.873332 4.912436 5.045681 4.187601 39 H 3.350683 1.082981 6.586844 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409886 41 H 3.839187 2.163316 8.901712 3.399786 1.083112 42 H 3.411891 4.633992 7.088815 4.058795 5.147534 43 H 7.572326 8.317319 2.212293 8.917391 9.574536 44 H 5.567529 4.712714 8.037162 6.062602 5.266657 45 H 9.261744 9.535062 2.740362 10.627624 10.875136 46 H 7.295584 6.557471 2.672964 8.559990 7.927314 47 H 11.252228 11.157557 4.654904 12.617891 12.535412 48 H 9.716662 8.764523 4.630724 10.951173 10.098779 21 22 23 24 25 21 C 0.000000 22 C 6.886644 0.000000 23 C 4.793601 8.843800 0.000000 24 C 7.841136 2.537993 9.782997 0.000000 25 C 2.091132 7.715572 5.337631 8.014524 0.000000 26 C 8.966744 3.031834 11.090275 1.400496 9.217638 27 C 7.909649 3.763454 9.720909 1.400251 7.721182 28 C 9.996855 4.411925 12.188683 2.421671 10.036231 29 C 9.057130 4.946485 10.951179 2.421943 8.676032 30 C 10.038547 5.208142 12.127056 2.794186 9.791614 31 C 11.270363 6.619393 13.398719 4.229411 10.871949 32 H 4.832624 4.221261 4.845961 5.693921 5.970420 33 H 3.239215 3.841001 6.110764 4.615212 3.884417 34 H 2.644661 4.517358 5.147160 5.954854 4.136158 35 H 6.343079 4.880186 5.736287 4.917811 6.513312 36 H 6.020093 5.791844 4.338268 6.412946 6.495570 37 H 6.910550 4.657277 5.956001 5.393514 7.551893 38 H 3.705128 5.655952 5.087987 5.587567 3.185208 39 H 4.597531 7.261052 3.369265 7.389142 4.185254 40 H 4.720464 8.515669 2.161347 9.973192 6.024606 41 H 5.585728 9.420154 2.144185 9.811617 5.310994 42 H 1.080328 6.933996 4.875590 8.211507 3.150495 43 H 7.625592 1.079879 9.814001 2.942751 8.520092 44 H 3.135364 8.552938 5.900873 8.604917 1.080400 45 H 9.182704 2.744868 11.344055 2.162148 9.658371 46 H 7.219890 4.025234 8.806446 2.146489 6.912341 47 H 10.897068 5.075221 13.184308 3.404368 10.998801 48 H 9.324411 5.884771 11.092352 3.404938 8.705303 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804006 6.148837 8.073794 7.527301 8.390852 33 H 5.755576 4.825367 6.829817 6.063761 6.962667 34 H 7.021092 6.359782 8.228132 7.669727 8.514578 35 H 6.211713 4.761087 7.162911 5.941615 7.047788 36 H 7.669625 6.422071 8.738471 7.660662 8.735786 37 H 6.492785 5.654257 7.607117 6.900893 7.786338 38 H 6.947039 5.176100 7.788344 6.252166 7.487604 39 H 8.782171 6.970301 9.663035 8.043094 9.335703 40 H 11.150588 10.206539 12.381132 11.534256 12.557967 41 H 11.193352 9.448693 12.122110 10.523903 11.818873 42 H 9.268794 8.446095 10.381143 9.651237 10.555577 43 H 2.929756 4.299346 4.258232 5.300100 5.283164 44 H 9.811747 8.161060 10.523041 8.996769 10.151556 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276941 3.312128 0.000000 34 H 9.878817 2.593860 1.778320 0.000000 35 H 8.297138 3.058463 4.282397 4.730456 0.000000 36 H 10.023437 2.492838 4.743554 4.531047 1.775913 37 H 9.105254 2.474572 4.897819 4.856646 1.774434 38 H 8.654471 4.034882 2.571811 3.478964 3.480642 39 H 10.486091 4.305562 4.508529 4.617704 3.518801 40 H 13.917339 4.512083 6.141397 4.678343 6.463622 41 H 12.964221 5.796007 6.571738 6.158346 5.545969 42 H 11.835663 4.756153 3.632465 2.540782 6.741882 43 H 6.623133 5.156666 4.671502 5.291644 5.938287 44 H 11.136680 6.907491 4.774631 5.187817 7.120300 45 H 4.583693 6.828593 6.010780 7.074268 6.644149 46 H 4.597578 5.588909 4.280141 5.824732 3.959173 47 H 2.675652 8.947838 7.744612 9.086300 8.163098 48 H 2.675797 8.059328 6.514346 8.172766 6.186815 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149872 4.689407 2.394782 0.000000 40 H 4.973072 6.181352 6.023021 4.948314 0.000000 41 H 4.518751 6.285511 4.734763 2.494155 4.297952 42 H 6.246220 7.042825 4.522374 5.255231 4.316982 43 H 6.830491 5.623946 6.644437 8.318927 9.355307 44 H 7.183227 8.308081 3.709121 4.560069 6.823416 45 H 7.949799 6.655620 7.499283 9.293983 11.201533 46 H 5.630141 5.099350 4.217382 5.943321 9.439497 47 H 9.706579 8.493251 8.834692 10.723927 13.291034 48 H 7.930840 7.348437 6.307360 8.008302 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043181 0.000000 43 H 10.463364 7.604969 0.000000 44 H 5.541753 4.166383 9.360440 0.000000 45 H 11.636926 9.362822 2.295610 10.334189 0.000000 46 H 8.425453 7.825576 4.765766 7.322199 4.294797 47 H 13.175183 11.234765 4.715174 11.495834 2.455001 48 H 10.459435 10.012129 6.316030 8.902814 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0276601311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855399913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000002 -0.000001 -0.000003 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. 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 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3339 2794. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000417 -0.000003341 -0.000002370 2 9 0.000000383 -0.000002202 -0.000000309 3 9 -0.000000413 0.000001941 0.000000376 4 8 -0.000000422 0.000001761 0.000000613 5 7 -0.000000416 -0.000000753 0.000003069 6 7 -0.000000120 -0.000000530 -0.000001342 7 7 0.000000150 0.000000367 0.000003635 8 7 0.000000453 -0.000001047 0.000005624 9 7 -0.000000545 0.000001814 -0.000000413 10 6 0.000000053 -0.000000031 0.000000267 11 6 0.000000008 -0.000000215 -0.000001774 12 6 0.000000408 -0.000001395 0.000001316 13 6 -0.000000166 0.000000699 0.000000131 14 6 -0.000000281 0.000001066 -0.000003088 15 6 0.000000331 -0.000001174 -0.000001785 16 6 0.000000360 -0.000000532 0.000000005 17 6 -0.000000382 0.000002426 0.000000582 18 6 0.000000229 -0.000001367 -0.000001678 19 6 -0.000000244 -0.000000148 -0.000000211 20 6 -0.000000449 0.000002751 0.000000617 21 6 0.000000489 -0.000001459 0.000004250 22 6 0.000000584 -0.000003220 -0.000002044 23 6 -0.000000083 0.000001523 0.000000508 24 6 0.000000214 -0.000000864 -0.000001471 25 6 0.000000071 0.000000600 0.000005597 26 6 0.000000280 -0.000001637 -0.000002070 27 6 -0.000000180 0.000000955 -0.000000865 28 6 -0.000000102 -0.000001034 -0.000001758 29 6 -0.000000153 0.000001464 -0.000000344 30 6 -0.000000118 0.000000647 -0.000001046 31 6 -0.000000002 0.000001410 -0.000000799 32 1 0.000000205 -0.000001401 -0.000002054 33 1 0.000000272 -0.000001365 0.000001597 34 1 0.000000358 -0.000002487 0.000001048 35 1 -0.000000446 0.000002102 -0.000002572 36 1 -0.000000380 0.000001662 -0.000002992 37 1 -0.000000180 0.000000663 -0.000004357 38 1 -0.000000152 0.000001829 0.000001829 39 1 -0.000000557 0.000003249 0.000000740 40 1 0.000000248 -0.000001150 -0.000000181 41 1 -0.000000682 0.000004095 0.000000906 42 1 0.000000467 -0.000002701 0.000003575 43 1 0.000000727 -0.000004214 -0.000002255 44 1 -0.000000174 0.000001573 0.000006352 45 1 0.000000436 -0.000002993 -0.000002412 46 1 -0.000000300 0.000001576 -0.000000446 47 1 0.000000293 -0.000001752 -0.000002010 48 1 -0.000000487 0.000002838 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000079 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 1.46D-11 DEPred=-9.32D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00179 0.00314 0.00341 0.00491 0.00608 Eigenvalues --- 0.00840 0.00948 0.01146 0.01396 0.01494 Eigenvalues --- 0.01767 0.01856 0.01945 0.02086 0.02102 Eigenvalues --- 0.02148 0.02159 0.02166 0.02194 0.02204 Eigenvalues --- 0.02214 0.02216 0.02221 0.02229 0.02252 Eigenvalues --- 0.02260 0.02277 0.02289 0.02316 0.02462 Eigenvalues --- 0.02508 0.02608 0.02731 0.03330 0.03904 Eigenvalues --- 0.04923 0.05095 0.05290 0.05547 0.05613 Eigenvalues --- 0.05686 0.06002 0.06465 0.06524 0.06933 Eigenvalues --- 0.07635 0.08302 0.08432 0.09317 0.12375 Eigenvalues --- 0.14820 0.15048 0.15690 0.15944 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16075 0.16147 0.16372 0.17121 Eigenvalues --- 0.17464 0.19252 0.19700 0.21980 0.22201 Eigenvalues --- 0.22819 0.23007 0.23369 0.23924 0.24003 Eigenvalues --- 0.24211 0.24757 0.24854 0.24961 0.25148 Eigenvalues --- 0.25366 0.25704 0.25868 0.26539 0.27114 Eigenvalues --- 0.28209 0.28889 0.29506 0.30594 0.31872 Eigenvalues --- 0.32487 0.32666 0.33034 0.34514 0.34538 Eigenvalues --- 0.34584 0.34664 0.34684 0.34877 0.35075 Eigenvalues --- 0.35427 0.35489 0.35531 0.35573 0.35654 Eigenvalues --- 0.35730 0.35743 0.36001 0.36062 0.36235 Eigenvalues --- 0.36299 0.40285 0.41504 0.42046 0.42677 Eigenvalues --- 0.43034 0.43508 0.44499 0.45802 0.46252 Eigenvalues --- 0.46605 0.46846 0.47419 0.47712 0.47832 Eigenvalues --- 0.47971 0.48919 0.49756 0.50336 0.51936 Eigenvalues --- 0.52638 0.53696 0.54820 0.56370 0.60820 Eigenvalues --- 0.64772 0.64965 1.28592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.16669640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92243 0.07757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 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0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 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-3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92649 -0.00000 -0.00000 -0.00005 -0.00005 -2.92654 D90 0.21674 -0.00000 -0.00000 -0.00005 -0.00005 0.21669 D91 0.22983 -0.00000 -0.00000 -0.00006 -0.00006 0.22978 D92 -2.91012 -0.00000 -0.00000 -0.00005 -0.00006 -2.91018 D93 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13899 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 0.00000 -0.00000 -0.00000 -0.00000 0.02416 D103 0.00937 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.740849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702631 2.596023 2 9 0 -3.549741 -0.996928 1.767324 3 9 0 -6.992067 -0.956239 -1.398038 4 8 0 -0.814856 0.235608 -1.266426 5 7 0 -2.117996 2.018918 0.700422 6 7 0 1.555446 -1.053182 0.250004 7 7 0 -1.848175 2.725556 -0.421919 8 7 0 -3.657554 3.572040 0.624012 9 7 0 8.632065 0.992251 -1.669895 10 6 0 -1.513918 -0.222735 -0.135140 11 6 0 -0.878889 -1.581460 0.288205 12 6 0 -1.366037 0.817224 1.003272 13 6 0 -2.998720 -0.432970 -0.467665 14 6 0 -0.818769 -2.562049 -0.887497 15 6 0 0.489168 -1.409255 0.897559 16 6 0 -3.943089 -0.804521 0.487828 17 6 0 -3.470891 -0.248759 -1.767169 18 6 0 2.658562 -0.984793 1.075103 19 6 0 -5.286273 -0.986586 0.208976 20 6 0 -4.810129 -0.420902 -2.100111 21 6 0 -3.202408 2.529630 1.300682 22 6 0 2.416979 -1.301271 2.383376 23 6 0 -5.695603 -0.786903 -1.100037 24 6 0 3.953518 -0.574081 0.498793 25 6 0 -2.798466 3.644448 -0.421771 26 6 0 5.151757 -0.726289 1.207629 27 6 0 3.989672 -0.017044 -0.785382 28 6 0 6.357020 -0.323082 0.655865 29 6 0 5.189576 0.387661 -1.348644 30 6 0 6.378884 0.237062 -0.626873 31 6 0 7.624967 0.654444 -1.203885 32 1 0 -1.530683 -1.998299 1.060816 33 1 0 -0.311719 1.081035 1.105870 34 1 0 -1.733448 0.429157 1.952135 35 1 0 -0.159698 -2.178707 -1.667195 36 1 0 -1.814753 -2.714477 -1.309971 37 1 0 -0.436472 -3.527459 -0.547873 38 1 0 -1.011855 1.182605 -1.366722 39 1 0 -2.757870 0.030846 -2.532851 40 1 0 -5.983276 -1.271819 0.986472 41 1 0 -5.164108 -0.275474 -3.113364 42 1 0 -3.611533 2.120407 2.212966 43 1 0 3.101837 -1.308141 3.218277 44 1 0 -2.866368 4.390513 -1.200257 45 1 0 5.152419 -1.174091 2.195116 46 1 0 3.063255 0.096630 -1.335599 47 1 0 7.280156 -0.445700 1.210635 48 1 0 5.209129 0.820631 -2.342302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073538 3.504782 6.083721 2.957509 0.000000 6 N 2.560130 5.326196 8.705483 3.094976 4.809870 7 N 5.960931 4.641659 6.400629 2.825028 1.353436 8 N 7.158793 4.711077 5.976033 4.773517 2.188211 9 N 9.348245 12.812795 15.747509 9.485759 11.056051 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392220 3.829886 12 C 3.662979 2.939981 6.368962 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117752 6.399132 2.823205 5.019436 15 C 1.745161 4.152023 7.838614 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368674 17 C 6.250858 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246786 9.962524 4.363115 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133792 4.587296 21 C 5.942293 3.574214 5.813423 4.189628 1.340555 22 C 1.715644 6.006154 10.146343 5.111537 5.867025 23 C 7.497145 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621475 11.115298 5.148689 6.605118 25 C 7.097829 5.186417 6.301246 4.033403 2.089188 26 C 4.705953 8.723679 12.422352 6.530441 7.787344 27 C 4.968843 8.019927 11.038842 4.835155 6.607296 28 C 6.079921 9.991663 13.521004 7.446016 8.792772 29 C 6.287150 9.380939 12.255650 6.006921 7.762750 30 C 6.759634 10.287493 13.446227 7.222115 8.782579 31 C 8.190717 11.680292 14.706791 8.450441 10.020654 32 H 2.775465 2.361884 6.079356 3.304361 4.075887 33 H 3.335177 3.903874 7.419372 2.568206 2.075247 34 H 3.345015 2.316634 6.387180 3.352672 2.059612 35 H 4.387735 4.968392 6.946089 2.533529 5.201981 36 H 4.787810 3.928092 5.468432 3.115235 5.151569 37 H 3.827759 4.632081 7.092939 3.849696 5.928580 38 H 5.213103 4.584045 6.351265 0.972456 2.489187 39 H 6.457836 4.491645 4.493391 2.328317 3.849145 40 H 6.948557 2.570484 2.608283 5.836132 5.084404 41 H 8.352196 5.191126 2.597541 4.752723 5.393329 42 H 5.821939 3.149634 5.825213 4.845620 2.128084 43 H 2.452565 6.815102 11.105004 6.151115 6.682483 44 H 8.044079 6.188543 6.756350 4.634255 3.130033 45 H 4.439709 8.714470 12.666759 7.041158 8.080121 46 H 4.897778 7.386185 10.110487 3.881218 5.889477 47 H 6.780733 10.858197 14.517651 8.492894 9.729333 48 H 7.108161 9.844306 12.366005 6.147208 8.023766 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612381 10.695663 12.765268 0.000000 10 C 3.202964 2.981005 4.424003 10.333085 0.000000 11 C 2.491290 4.471485 5.864495 10.045715 1.558402 12 C 3.549773 2.430094 3.603318 10.350772 1.548989 13 C 4.651896 3.361865 4.203085 11.779294 1.536036 14 C 3.034385 5.406960 6.926067 10.127362 2.553755 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509290 4.204491 4.387979 12.884823 2.574380 17 C 5.475413 3.645471 4.511218 12.166804 2.548321 18 C 1.379249 6.026478 7.801380 6.864872 4.410783 19 C 6.842167 5.098877 4.858606 14.183303 3.864265 20 C 6.814937 4.635699 4.969191 13.523116 3.842575 21 C 6.047945 2.199929 1.323503 12.298073 3.533850 22 C 2.314100 6.502042 7.984013 7.766373 4.791463 23 C 7.380463 5.253563 5.111396 14.448951 4.328487 24 C 2.458085 6.737578 8.668011 5.389379 5.515268 25 C 6.440152 1.321899 1.355337 11.800382 4.085012 26 C 3.735954 7.973061 9.819379 4.831777 6.818198 27 C 2.840961 6.460218 8.564343 4.832479 5.545685 28 C 4.873693 8.819356 10.745450 3.509287 7.911222 29 C 4.223577 7.473588 9.607464 3.509909 6.839738 30 C 5.069438 8.597622 10.649737 2.595193 7.921461 31 C 6.470615 9.728381 11.796137 1.159968 9.242883 32 H 3.327891 4.961261 5.978549 10.939910 2.140846 33 H 2.962042 2.720162 4.199036 9.365043 2.164533 34 H 3.988910 3.304957 3.917117 10.994546 2.197698 35 H 2.807878 5.334179 7.110255 9.346126 2.829653 36 H 4.068374 5.512143 6.830557 11.090779 2.771193 37 H 3.275117 6.411627 7.883626 10.194364 3.500348 38 H 3.768764 1.993184 4.083154 9.650562 1.934901 39 H 5.246340 3.541898 4.828589 11.462967 2.713067 40 H 7.577764 5.921287 5.385474 15.026326 4.725859 41 H 7.554435 5.219720 5.571449 13.929290 4.711314 42 H 6.373583 3.227732 2.152703 12.893992 3.924781 43 H 3.356631 7.350126 8.731309 7.731071 5.807643 44 H 7.161670 2.101098 2.150310 11.999280 4.923988 45 H 4.091002 8.429973 10.129648 5.633763 7.125674 46 H 2.471779 5.645194 7.815870 5.650268 4.742743 47 H 5.836450 9.800435 11.667042 3.491821 8.899246 48 H 4.855989 7.557920 9.746145 3.492574 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492047 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831682 20 C 4.744007 4.798512 2.438489 4.688912 6.168097 21 C 4.829587 2.528447 3.456232 6.032831 5.413414 22 C 3.915481 4.550155 6.181599 4.770559 2.436343 23 C 5.075359 5.073685 2.792551 5.194211 6.529097 24 C 4.940782 5.521584 7.020510 5.352434 3.585841 25 C 5.612393 3.475025 4.082591 6.531211 6.171636 26 C 6.159979 6.701181 8.326038 6.588380 4.722533 27 C 5.225215 5.707793 7.007964 5.441377 4.126024 28 C 7.353711 7.814512 9.423601 7.673779 5.972426 29 C 6.586576 6.977972 8.276337 6.709223 5.510733 30 C 7.537882 7.935853 9.402859 7.727171 6.302620 31 C 8.918586 9.259384 10.704541 9.041162 7.719751 32 H 1.093397 2.820920 2.634699 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746182 1.089004 2.863496 4.224626 3.071142 35 H 2.167379 4.190734 3.542106 1.090530 2.755185 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780129 3.754701 39 H 3.753459 3.880690 2.130288 3.631859 4.938102 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624889 5.706665 3.422490 5.391185 7.023709 42 H 4.987571 2.864245 3.752474 6.271985 5.568174 43 H 4.950374 5.420823 7.181148 5.813847 3.495997 44 H 6.467616 4.458131 4.880595 7.254558 7.021237 45 H 6.338686 6.919256 8.607016 6.861780 4.846119 46 H 4.581837 5.060455 6.146652 4.726467 3.725669 47 H 8.289201 8.740402 10.414996 8.629814 6.866147 48 H 7.053621 7.377376 8.512024 7.063607 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510826 4.147679 6.837618 4.230614 4.780774 22 C 6.655098 7.280235 1.367515 8.010439 8.550309 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769316 1.475714 9.253535 9.142171 25 C 4.683039 4.173645 7.310928 5.294667 4.836392 26 C 9.123621 9.133866 2.510062 10.488924 10.501122 27 C 8.072786 7.528453 2.483908 9.379335 8.906633 28 C 10.312723 10.122473 3.780505 11.670742 11.502617 29 C 9.391459 8.693900 3.763538 10.679802 10.060447 30 C 10.434107 9.927456 4.269714 11.758906 11.304750 31 C 11.781782 11.146799 5.704916 13.091573 12.513641 32 H 2.751931 3.850039 4.310124 3.981665 4.820209 33 H 4.138133 4.472479 3.618171 5.461288 5.724493 34 H 2.923811 4.160710 4.696614 4.203035 5.158417 35 H 4.565804 3.833888 4.109528 5.587750 4.990371 36 H 3.377844 3.005260 5.356391 4.164644 3.854489 37 H 4.558885 4.630794 4.321855 5.527154 5.584712 38 H 3.997519 2.873329 4.912442 5.045678 4.187598 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411925 4.634027 7.088800 4.058835 5.147574 43 H 7.572316 8.317315 2.212293 8.917381 9.574532 44 H 5.567525 4.712716 8.037166 6.062597 5.266656 45 H 9.261733 9.535063 2.740363 10.627616 10.875139 46 H 7.295603 6.557486 2.672965 8.560006 7.927326 47 H 11.252219 11.157559 4.654904 12.617886 12.535416 48 H 9.716679 8.764538 4.630725 10.951188 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886619 0.000000 23 C 4.793628 8.843796 0.000000 24 C 7.841130 2.537994 9.783000 0.000000 25 C 2.091132 7.715559 5.337633 8.014532 0.000000 26 C 8.966701 3.031830 11.090275 1.400496 9.217610 27 C 7.909691 3.763460 9.720918 1.400251 7.721241 28 C 9.996820 4.411924 12.188685 2.421671 10.036211 29 C 9.057172 4.946490 10.951189 2.421943 8.676093 30 C 10.038550 5.208144 12.127062 2.794186 9.791635 31 C 11.270369 6.619396 13.398726 4.229411 10.871973 32 H 4.832633 4.221261 4.845960 5.693921 5.970422 33 H 3.239207 3.840989 6.110763 4.615214 3.884416 34 H 2.644659 4.517343 5.147158 5.954853 4.136157 35 H 6.343092 4.880193 5.736291 4.917812 6.513319 36 H 6.020113 5.791849 4.338273 6.412946 6.495577 37 H 6.910563 4.657286 5.956005 5.393511 7.551898 38 H 3.705137 5.655950 5.087984 5.587577 3.185214 39 H 4.597555 7.261052 3.369265 7.389149 4.185263 40 H 4.720484 8.515661 2.161347 9.973191 6.024603 41 H 5.585757 9.420153 2.144185 9.811623 5.311000 42 H 1.080328 6.933965 4.875632 8.211495 3.150495 43 H 7.625560 1.079879 9.813994 2.942754 8.520075 44 H 3.135364 8.552929 5.900869 8.604930 1.080400 45 H 9.182630 2.744859 11.344053 2.162149 9.658313 46 H 7.219972 4.025242 8.806459 2.146489 6.912444 47 H 10.897011 5.075216 13.184307 3.404368 10.998759 48 H 9.324482 5.884777 11.092365 3.404938 8.705399 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755549 4.825409 6.829797 6.063799 6.962677 34 H 7.021067 6.359811 8.228113 7.669754 8.514583 35 H 6.211737 4.761056 7.162930 5.941587 7.047785 36 H 7.669645 6.422047 8.738487 7.660639 8.735783 37 H 6.492814 5.654217 7.607138 6.900856 7.786330 38 H 6.947033 5.176136 7.788342 6.252201 7.487620 39 H 8.782177 6.970312 9.663042 8.043106 9.335714 40 H 11.150581 10.206547 12.381127 11.534265 12.557970 41 H 11.193358 9.448702 12.122118 10.523914 11.818883 42 H 9.268745 8.446129 10.381101 9.651269 10.555573 43 H 2.929749 4.299357 4.258229 5.300110 5.283169 44 H 9.811723 8.161125 10.523026 8.996838 10.151582 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276952 3.312129 0.000000 34 H 9.878823 2.593859 1.778320 0.000000 35 H 8.297133 3.058463 4.282396 4.730455 0.000000 36 H 10.023432 2.492838 4.743554 4.531047 1.775913 37 H 9.105243 2.474573 4.897820 4.856645 1.774434 38 H 8.654488 4.034882 2.571812 3.478964 3.480643 39 H 10.486101 4.305561 4.508529 4.617704 3.518804 40 H 13.917343 4.512082 6.141395 4.678340 6.463625 41 H 12.964231 5.796006 6.571737 6.158345 5.545974 42 H 11.835660 4.756167 3.632455 2.540780 6.741899 43 H 6.623138 5.156665 4.671487 5.291625 5.938294 44 H 11.136712 6.907491 4.774631 5.187816 7.120306 45 H 4.583693 6.828602 6.010729 7.074222 6.644192 46 H 4.597578 5.588900 4.280219 5.824786 3.959109 47 H 2.675653 8.947843 7.744577 9.086268 8.163127 48 H 2.675796 8.059321 6.514404 8.172810 6.186768 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815213 0.000000 39 H 3.149873 4.689408 2.394780 0.000000 40 H 4.973077 6.181356 6.023018 4.948314 0.000000 41 H 4.518754 6.285514 4.734760 2.494155 4.297952 42 H 6.246248 7.042843 4.522385 5.255262 4.317019 43 H 6.830496 5.623957 6.644433 8.318925 9.355295 44 H 7.183232 8.308086 3.709125 4.560075 6.823409 45 H 7.949837 6.655677 7.499265 9.293988 11.201521 46 H 5.630093 5.099276 4.217444 5.943335 9.439512 47 H 9.706605 8.493288 8.834682 10.723933 13.291025 48 H 7.930801 7.348378 6.307410 8.008317 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043221 0.000000 43 H 10.463361 7.604928 0.000000 44 H 5.541753 4.166383 9.360427 0.000000 45 H 11.636933 9.362740 2.295586 10.334135 0.000000 46 H 8.425462 7.825649 4.765780 7.322308 4.294798 47 H 13.175191 11.234699 4.715165 11.495796 2.454999 48 H 10.459447 10.012191 6.316043 8.902920 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627301 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 3103.0271884069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850683253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. 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 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000518 -0.000003298 -0.000002259 2 9 0.000000343 -0.000002213 -0.000000391 3 9 -0.000000407 0.000001934 0.000000401 4 8 -0.000000230 0.000001500 0.000000581 5 7 0.000000253 -0.000000917 0.000003331 6 7 0.000000048 -0.000000393 -0.000001553 7 7 -0.000000047 0.000000604 0.000004061 8 7 0.000000280 -0.000000649 0.000005361 9 7 -0.000000382 0.000001888 -0.000000483 10 6 -0.000000055 0.000000145 0.000000243 11 6 0.000000077 -0.000000471 -0.000001756 12 6 0.000000257 -0.000001258 0.000001418 13 6 -0.000000147 0.000000617 0.000000109 14 6 -0.000000283 0.000001205 -0.000002971 15 6 0.000000120 -0.000001153 -0.000001764 16 6 0.000000136 -0.000000544 -0.000000046 17 6 -0.000000307 0.000002332 0.000000629 18 6 0.000000188 -0.000001435 -0.000001700 19 6 -0.000000029 -0.000000163 -0.000000037 20 6 -0.000000507 0.000002768 0.000000623 21 6 0.000000423 -0.000001704 0.000003924 22 6 0.000000525 -0.000003198 -0.000002092 23 6 -0.000000126 0.000001523 0.000000425 24 6 0.000000106 -0.000000800 -0.000001540 25 6 -0.000000113 0.000000622 0.000005442 26 6 0.000000271 -0.000001661 -0.000001955 27 6 -0.000000166 0.000000848 -0.000000785 28 6 0.000000129 -0.000001050 -0.000001750 29 6 -0.000000289 0.000001569 -0.000000473 30 6 -0.000000133 0.000000595 -0.000000923 31 6 -0.000000153 0.000001332 -0.000000756 32 1 0.000000206 -0.000001394 -0.000002120 33 1 0.000000299 -0.000001427 0.000001584 34 1 0.000000439 -0.000002448 0.000001016 35 1 -0.000000409 0.000002106 -0.000002661 36 1 -0.000000357 0.000001697 -0.000002976 37 1 -0.000000193 0.000000684 -0.000004329 38 1 -0.000000239 0.000001754 0.000001868 39 1 -0.000000565 0.000003276 0.000000758 40 1 0.000000201 -0.000001147 -0.000000202 41 1 -0.000000683 0.000004096 0.000000886 42 1 0.000000509 -0.000002776 0.000003664 43 1 0.000000677 -0.000004258 -0.000002259 44 1 -0.000000149 0.000001564 0.000006400 45 1 0.000000464 -0.000003026 -0.000002509 46 1 -0.000000274 0.000001641 -0.000000412 47 1 0.000000259 -0.000001798 -0.000002058 48 1 -0.000000488 0.000002879 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 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= -3.68D-11 DEPred=-2.74D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00181 0.00322 0.00345 0.00487 0.00594 Eigenvalues --- 0.00833 0.00942 0.01177 0.01409 0.01498 Eigenvalues --- 0.01728 0.01852 0.01938 0.02093 0.02103 Eigenvalues --- 0.02151 0.02160 0.02181 0.02194 0.02205 Eigenvalues --- 0.02211 0.02216 0.02217 0.02232 0.02252 Eigenvalues --- 0.02261 0.02277 0.02288 0.02318 0.02471 Eigenvalues --- 0.02508 0.02620 0.02736 0.03399 0.03907 Eigenvalues --- 0.04930 0.05143 0.05306 0.05575 0.05613 Eigenvalues --- 0.05689 0.06012 0.06483 0.06549 0.06975 Eigenvalues --- 0.07618 0.08296 0.08392 0.09312 0.12411 Eigenvalues --- 0.14666 0.15220 0.15587 0.15942 0.15974 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16030 0.16077 0.16147 0.16375 0.17141 Eigenvalues --- 0.17481 0.19450 0.20118 0.21961 0.22250 Eigenvalues --- 0.22778 0.23039 0.23334 0.23909 0.23991 Eigenvalues --- 0.24223 0.24762 0.24795 0.24957 0.25093 Eigenvalues --- 0.25342 0.25710 0.25879 0.26500 0.27301 Eigenvalues --- 0.28286 0.29055 0.29580 0.30398 0.31897 Eigenvalues --- 0.32458 0.32764 0.33646 0.34506 0.34529 Eigenvalues --- 0.34552 0.34627 0.34699 0.34864 0.35053 Eigenvalues --- 0.35415 0.35489 0.35526 0.35572 0.35652 Eigenvalues --- 0.35725 0.35736 0.36009 0.36058 0.36230 Eigenvalues --- 0.36394 0.40330 0.41411 0.42044 0.42662 Eigenvalues --- 0.43055 0.43519 0.44320 0.45791 0.46278 Eigenvalues --- 0.46552 0.46836 0.47453 0.47710 0.47812 Eigenvalues --- 0.47989 0.49053 0.49733 0.50324 0.51872 Eigenvalues --- 0.52633 0.53669 0.54894 0.56379 0.61022 Eigenvalues --- 0.64876 0.65641 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.27403083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80969598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 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0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 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0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.538846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702633 2.596029 2 9 0 -3.549738 -0.996905 1.767335 3 9 0 -6.992070 -0.956248 -1.398021 4 8 0 -0.814857 0.235592 -1.266433 5 7 0 -2.117988 2.018926 0.700400 6 7 0 1.555444 -1.053178 0.250010 7 7 0 -1.848166 2.725554 -0.421946 8 7 0 -3.657553 3.572040 0.623967 9 7 0 8.632060 0.992274 -1.669881 10 6 0 -1.513917 -0.222737 -0.135141 11 6 0 -0.878890 -1.581460 0.288216 12 6 0 -1.366031 0.817233 1.003261 13 6 0 -2.998720 -0.432974 -0.467661 14 6 0 -0.818773 -2.562058 -0.887479 15 6 0 0.489167 -1.409253 0.897567 16 6 0 -3.943088 -0.804513 0.487838 17 6 0 -3.470893 -0.248778 -1.767166 18 6 0 2.658561 -0.984795 1.075106 19 6 0 -5.286273 -0.986579 0.208990 20 6 0 -4.810132 -0.420923 -2.100104 21 6 0 -3.202406 2.529638 1.300649 22 6 0 2.416983 -1.301276 2.383379 23 6 0 -5.695605 -0.786911 -1.100025 24 6 0 3.953517 -0.574080 0.498796 25 6 0 -2.798461 3.644442 -0.421813 26 6 0 5.151766 -0.726371 1.207596 27 6 0 3.989658 -0.016956 -0.785341 28 6 0 6.357029 -0.323159 0.655835 29 6 0 5.189562 0.387756 -1.348600 30 6 0 6.378881 0.237075 -0.626865 31 6 0 7.624963 0.654462 -1.203873 32 1 0 -1.530685 -1.998292 1.060830 33 1 0 -0.311713 1.081042 1.105853 34 1 0 -1.733440 0.429177 1.952129 35 1 0 -0.159700 -2.178723 -1.667180 36 1 0 -1.814756 -2.714487 -1.309953 37 1 0 -0.436477 -3.527465 -0.547848 38 1 0 -1.011854 1.182588 -1.366738 39 1 0 -2.757873 0.030817 -2.532852 40 1 0 -5.983275 -1.271803 0.986490 41 1 0 -5.164112 -0.275506 -3.113358 42 1 0 -3.611533 2.120422 2.212935 43 1 0 3.101844 -1.308147 3.218277 44 1 0 -2.866362 4.390500 -1.200306 45 1 0 5.152436 -1.174247 2.195050 46 1 0 3.063233 0.096781 -1.335530 47 1 0 7.280174 -0.445843 1.210575 48 1 0 5.209105 0.820796 -2.342229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754641 4.676620 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073553 3.504781 6.083724 2.957509 0.000000 6 N 2.560131 5.326192 8.705480 3.094972 4.809862 7 N 5.960946 4.641660 6.400636 2.825030 1.353436 8 N 7.158811 4.711069 5.976021 4.773513 2.188211 9 N 9.348242 12.812787 15.747511 9.485757 11.056030 10 C 3.851196 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372224 2.392219 3.829887 12 C 3.662993 2.939980 6.368964 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855147 14 C 3.920974 4.117756 6.399131 2.823202 5.019435 15 C 1.745161 4.152021 7.838612 3.014778 4.311443 16 C 5.233945 1.352351 3.588283 3.734316 3.368675 17 C 6.250861 3.613670 3.610466 2.745884 3.614099 18 C 2.534430 6.246784 9.962522 4.363116 5.654925 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108215 2.353794 4.133793 4.587300 21 C 5.942310 3.574205 5.813414 4.189624 1.340555 22 C 1.715644 6.006156 10.146344 5.111543 5.867037 23 C 7.497146 3.587561 1.341007 4.989479 4.890152 24 C 3.981740 7.621470 11.115298 5.148689 6.605112 25 C 7.097846 5.186414 6.301245 4.033401 2.089188 26 C 4.705954 8.723684 12.422352 6.530450 7.787376 27 C 4.968839 8.019910 11.038840 4.835141 6.607237 28 C 6.079920 9.991666 13.521004 7.446023 8.792796 29 C 6.287146 9.380922 12.255649 6.006908 7.762693 30 C 6.759632 10.287486 13.446227 7.222112 8.782563 31 C 8.190714 11.680284 14.706792 8.450439 10.020634 32 H 2.775465 2.361885 6.079352 3.304361 4.075889 33 H 3.335195 3.903874 7.419374 2.568205 2.075247 34 H 3.345029 2.316635 6.387182 3.352672 2.059612 35 H 4.387729 4.968395 6.946090 2.533525 5.201979 36 H 4.787805 3.928097 5.468431 3.115230 5.151569 37 H 3.827748 4.632084 7.092936 3.849693 5.928580 38 H 5.213114 4.584044 6.351266 0.972456 2.489188 39 H 6.457839 4.491645 4.493391 2.328317 3.849149 40 H 6.948558 2.570484 2.608282 5.836133 5.084405 41 H 8.352197 5.191126 2.597541 4.752723 5.393333 42 H 5.821956 3.149620 5.825198 4.845615 2.128084 43 H 2.452567 6.815105 11.105005 6.151122 6.682497 44 H 8.044095 6.188540 6.756350 4.634253 3.130034 45 H 4.439710 8.714484 12.666756 7.041172 8.080186 46 H 4.897772 7.386156 10.110484 3.881188 5.889372 47 H 6.780734 10.858207 14.517652 8.492906 9.729379 48 H 7.108156 9.844282 12.366005 6.147188 8.023678 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695641 12.765247 0.000000 10 C 3.202960 2.981007 4.423998 10.333080 0.000000 11 C 2.491290 4.471487 5.864491 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350756 1.548989 13 C 4.651893 3.361869 4.203076 11.779292 1.536036 14 C 3.034387 5.406960 6.926060 10.127373 2.553754 15 C 1.297330 4.929591 6.487174 8.869376 2.546891 16 C 5.509288 4.204495 4.387969 12.884819 2.574380 17 C 5.475411 3.645478 4.511209 12.166806 2.548321 18 C 1.379249 6.026479 7.801383 6.864871 4.410784 19 C 6.842164 5.098882 4.858595 14.183301 3.864265 20 C 6.814935 4.635707 4.969181 13.523119 3.842576 21 C 6.047938 2.199929 1.323503 12.298054 3.533845 22 C 2.314101 6.502054 7.984030 7.766369 4.791468 23 C 7.380460 5.253569 5.111385 14.448952 4.328487 24 C 2.458086 6.737572 8.668009 5.389378 5.515266 25 C 6.440145 1.321899 1.355337 11.800360 4.085010 26 C 3.735948 7.973095 9.819423 4.831777 6.818206 27 C 2.840969 6.460155 8.564280 4.832479 5.545670 28 C 4.873688 8.819381 10.745485 3.509286 7.911228 29 C 4.223584 7.473526 9.607400 3.509909 6.839724 30 C 5.069438 8.597605 10.649722 2.595193 7.921457 31 C 6.470616 9.728360 11.796120 1.159968 9.242878 32 H 3.327891 4.961264 5.978546 10.939912 2.140846 33 H 2.962033 2.720161 4.199040 9.365023 2.164533 34 H 3.988903 3.304958 3.917118 10.994528 2.197698 35 H 2.807880 5.334179 7.110247 9.346137 2.829652 36 H 4.068375 5.512143 6.830547 11.090789 2.771191 37 H 3.275122 6.411628 7.883620 10.194380 3.500347 38 H 3.768759 1.993187 4.083150 9.650554 1.934900 39 H 5.246338 3.541906 4.828581 11.462971 2.713067 40 H 7.577762 5.921291 5.385463 15.026323 4.725860 41 H 7.554433 5.219728 5.571439 13.929295 4.711314 42 H 6.373576 3.227731 2.152703 12.893974 3.924774 43 H 3.356631 7.350141 8.731330 7.731062 5.807649 44 H 7.161663 2.101098 2.150310 11.999257 4.923986 45 H 4.090989 8.430038 10.129731 5.633763 7.125688 46 H 2.471795 5.645079 7.815755 5.650269 4.742713 47 H 5.836444 9.800483 11.667107 3.491820 8.899257 48 H 4.855998 7.557821 9.746040 3.492575 7.152568 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900029 3.870701 2.495206 0.000000 16 C 3.167460 3.088194 1.393862 3.839506 4.492046 17 C 3.566387 3.638968 1.394844 3.627514 4.912187 18 C 3.672706 4.410194 5.889777 4.293175 2.217647 19 C 4.448053 4.387813 2.448925 4.862400 5.831681 20 C 4.744004 4.798514 2.438489 4.688909 6.168095 21 C 4.829583 2.528447 3.456223 6.032825 5.413414 22 C 3.915481 4.550165 6.181602 4.770554 2.436343 23 C 5.075358 5.073687 2.792551 5.194210 6.529095 24 C 4.940782 5.521578 7.020509 5.352436 3.585841 25 C 5.612392 3.475025 4.082588 6.531206 6.171636 26 C 6.159972 6.701205 8.326043 6.588355 4.722528 27 C 5.225224 5.707747 7.007954 5.441414 4.126028 28 C 7.353706 7.814528 9.423605 7.673761 5.972423 29 C 6.586584 6.977929 8.276328 6.709256 5.510737 30 C 7.537883 7.935839 9.402856 7.727178 6.302620 31 C 8.918587 9.259368 10.704539 9.041171 7.719751 32 H 1.093397 2.820923 2.634697 2.149549 2.110314 33 H 2.842382 1.091653 3.462398 4.183618 2.624188 34 H 2.746183 1.089004 2.863498 4.224627 3.071141 35 H 2.167379 4.190733 3.542107 1.090530 2.755184 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780125 3.754701 39 H 3.753457 3.880692 2.130288 3.631854 4.938101 40 H 5.161222 5.067869 3.424289 5.643456 6.474512 41 H 5.624886 5.706667 3.422490 5.391181 7.023708 42 H 4.987566 2.864244 3.752462 6.271977 5.568172 43 H 4.950375 5.420835 7.181152 5.813842 3.495998 44 H 6.467615 4.458131 4.880593 7.254553 7.021238 45 H 6.338670 6.919304 8.607024 6.861730 4.846109 46 H 4.581853 5.060372 6.146634 4.726536 3.725678 47 H 8.289192 8.740435 10.415004 8.629782 6.866142 48 H 7.053634 7.377311 8.512011 7.063661 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147671 6.837620 4.230603 4.780765 22 C 6.655099 7.280238 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899974 7.769317 1.475714 9.253533 9.142171 25 C 4.683036 4.173644 7.310930 5.294665 4.836391 26 C 9.123625 9.133869 2.510061 10.488926 10.501123 27 C 8.072775 7.528449 2.483908 9.379326 8.906632 28 C 10.312727 10.122476 3.780504 11.670744 11.502619 29 C 9.391448 8.693897 3.763537 10.679794 10.060447 30 C 10.434103 9.927456 4.269713 11.758903 11.304751 31 C 11.781778 11.146801 5.704915 13.091570 12.513643 32 H 2.751930 3.850035 4.310124 3.981662 4.820204 33 H 4.138133 4.472481 3.618171 5.461288 5.724494 34 H 2.923813 4.160712 4.696612 4.203037 5.158420 35 H 4.565806 3.833887 4.109525 5.587752 4.990371 36 H 3.377847 3.005255 5.356390 4.164646 3.854484 37 H 4.558885 4.630790 4.321853 5.527153 5.584708 38 H 3.997519 2.873330 4.912444 5.045678 4.187599 39 H 3.350683 1.082981 6.586850 3.865954 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409886 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411911 4.634015 7.088802 4.058818 5.147561 43 H 7.572319 8.317319 2.212292 8.917383 9.574535 44 H 5.567523 4.712715 8.037169 6.062595 5.266656 45 H 9.261741 9.535065 2.740361 10.627620 10.875137 46 H 7.295583 6.557478 2.672964 8.559992 7.927324 47 H 11.252227 11.157564 4.654903 12.617890 12.535419 48 H 9.716663 8.764534 4.630725 10.951177 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886635 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841127 2.537992 9.783000 0.000000 25 C 2.091132 7.715574 5.337631 8.014528 0.000000 26 C 8.966741 3.031834 11.090276 1.400496 9.217651 27 C 7.909632 3.763452 9.720914 1.400251 7.721175 28 C 9.996851 4.411925 12.188687 2.421671 10.036243 29 C 9.057113 4.946483 10.951186 2.421943 8.676027 30 C 10.038536 5.208140 12.127062 2.794185 9.791619 31 C 11.270352 6.619392 13.398726 4.229410 10.871953 32 H 4.832630 4.221261 4.845956 5.693921 5.970421 33 H 3.239210 3.841001 6.110764 4.615207 3.884417 34 H 2.644659 4.517350 5.147160 5.954846 4.136157 35 H 6.343086 4.880187 5.736292 4.917813 6.513314 36 H 6.020105 5.791845 4.338272 6.412947 6.495571 37 H 6.910558 4.657278 5.956002 5.393515 7.551894 38 H 3.705134 5.655960 5.087984 5.587577 3.185212 39 H 4.597549 7.261055 3.369265 7.389151 4.185262 40 H 4.720474 8.515661 2.161347 9.973189 6.024601 41 H 5.585749 9.420155 2.144185 9.811624 5.311000 42 H 1.080328 6.933980 4.875617 8.211492 3.150495 43 H 7.625579 1.079879 9.813997 2.942750 8.520093 44 H 3.135364 8.552943 5.900869 8.604926 1.080400 45 H 9.182707 2.744870 11.344053 2.162148 9.658390 46 H 7.219866 4.025232 8.806453 2.146489 6.912324 47 H 10.897068 5.075221 13.184310 3.404368 10.998818 48 H 9.324389 5.884769 11.092362 3.404938 8.705291 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804004 6.148840 8.073792 7.527303 8.390853 33 H 5.755580 4.825350 6.829818 6.063745 6.962660 34 H 7.021089 6.359767 8.228127 7.669712 8.514568 35 H 6.211709 4.761098 7.162909 5.941625 7.047792 36 H 7.669621 6.422080 8.738469 7.660671 8.735789 37 H 6.492779 5.654269 7.607112 6.900904 7.786341 38 H 6.947052 5.176104 7.788357 6.252171 7.487614 39 H 8.782179 6.970312 9.663046 8.043107 9.335716 40 H 11.150584 10.206538 12.381129 11.534256 12.557966 41 H 11.193358 9.448705 12.122119 10.523918 11.818886 42 H 9.268784 8.446073 10.381131 9.651214 10.555559 43 H 2.929757 4.299343 4.258232 5.300096 5.283161 44 H 9.811766 8.161058 10.523059 8.996769 10.151566 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312132 0.000000 34 H 9.878806 2.593863 1.778320 0.000000 35 H 8.297142 3.058463 4.282393 4.730455 0.000000 36 H 10.023441 2.492838 4.743553 4.531049 1.775913 37 H 9.105257 2.474572 4.897820 4.856647 1.774434 38 H 8.654481 4.034882 2.571812 3.478965 3.480639 39 H 10.486105 4.305557 4.508530 4.617706 3.518801 40 H 13.917339 4.512080 6.141396 4.678342 6.463629 41 H 12.964236 5.796001 6.571739 6.158348 5.545972 42 H 11.835644 4.756162 3.632459 2.540780 6.741892 43 H 6.623130 5.156666 4.671502 5.291635 5.938288 44 H 11.136691 6.907490 4.774632 5.187816 7.120301 45 H 4.583693 6.828588 6.010791 7.074269 6.644139 46 H 4.597578 5.588914 4.280114 5.824712 3.959193 47 H 2.675652 8.947836 7.744617 9.086298 8.163092 48 H 2.675797 8.059332 6.514324 8.172748 6.186830 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815210 0.000000 39 H 3.149864 4.689402 2.394782 0.000000 40 H 4.973081 6.181357 6.023018 4.948314 0.000000 41 H 4.518748 6.285508 4.734762 2.494155 4.297952 42 H 6.246238 7.042836 4.522381 5.255253 4.317003 43 H 6.830492 5.623948 6.644444 8.318930 9.355297 44 H 7.183225 8.308081 3.709124 4.560075 6.823407 45 H 7.949790 6.655606 7.499299 9.293989 11.201526 46 H 5.630156 5.099370 4.217378 5.943332 9.439497 47 H 9.706573 8.493242 8.834708 10.723938 13.291031 48 H 7.930854 7.348454 6.307361 8.008317 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463364 7.604948 0.000000 44 H 5.541754 4.166383 9.360445 0.000000 45 H 11.636929 9.362816 2.295615 10.334214 0.000000 46 H 8.425466 7.825550 4.765761 7.322185 4.294797 47 H 13.175192 11.234756 4.715175 11.495858 2.455001 48 H 10.459453 10.012103 6.316025 8.902806 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627303 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 3103.0275253896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854052737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 6.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2701 1950. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000459 -0.000003374 -0.000002298 2 9 0.000000359 -0.000002206 -0.000000323 3 9 -0.000000435 0.000001942 0.000000367 4 8 -0.000000378 0.000001710 0.000000529 5 7 -0.000000228 -0.000000764 0.000003105 6 7 -0.000000129 -0.000000475 -0.000001432 7 7 0.000000152 0.000000454 0.000003807 8 7 0.000000229 -0.000000950 0.000005489 9 7 -0.000000502 0.000001834 -0.000000435 10 6 -0.000000031 0.000000091 0.000000316 11 6 0.000000027 -0.000000235 -0.000001695 12 6 0.000000319 -0.000001375 0.000001269 13 6 -0.000000150 0.000000684 0.000000205 14 6 -0.000000243 0.000001069 -0.000003056 15 6 0.000000338 -0.000001215 -0.000001866 16 6 0.000000333 -0.000000489 -0.000000042 17 6 -0.000000432 0.000002398 0.000000524 18 6 0.000000280 -0.000001378 -0.000001688 19 6 -0.000000255 -0.000000170 -0.000000193 20 6 -0.000000428 0.000002764 0.000000603 21 6 0.000000527 -0.000001550 0.000004155 22 6 0.000000540 -0.000003236 -0.000002062 23 6 -0.000000055 0.000001504 0.000000548 24 6 0.000000130 -0.000000816 -0.000001474 25 6 0.000000094 0.000000557 0.000005620 26 6 0.000000269 -0.000001697 -0.000002033 27 6 -0.000000200 0.000000921 -0.000000786 28 6 -0.000000036 -0.000001052 -0.000001697 29 6 -0.000000172 0.000001498 -0.000000420 30 6 -0.000000123 0.000000642 -0.000001032 31 6 -0.000000023 0.000001399 -0.000000799 32 1 0.000000241 -0.000001408 -0.000002059 33 1 0.000000282 -0.000001421 0.000001577 34 1 0.000000397 -0.000002499 0.000001039 35 1 -0.000000441 0.000002091 -0.000002590 36 1 -0.000000359 0.000001674 -0.000002973 37 1 -0.000000188 0.000000662 -0.000004340 38 1 -0.000000187 0.000001824 0.000001840 39 1 -0.000000509 0.000003298 0.000000764 40 1 0.000000247 -0.000001154 -0.000000179 41 1 -0.000000686 0.000004100 0.000000906 42 1 0.000000476 -0.000002715 0.000003605 43 1 0.000000700 -0.000004221 -0.000002241 44 1 -0.000000158 0.000001592 0.000006363 45 1 0.000000450 -0.000002950 -0.000002447 46 1 -0.000000295 0.000001561 -0.000000463 47 1 0.000000280 -0.000001741 -0.000002007 48 1 -0.000000487 0.000002821 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000060 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= -3.18D-12 DEPred=-2.54D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00185 0.00319 0.00356 0.00513 0.00593 Eigenvalues --- 0.00833 0.00933 0.01194 0.01415 0.01497 Eigenvalues --- 0.01727 0.01851 0.01938 0.02091 0.02103 Eigenvalues --- 0.02151 0.02162 0.02176 0.02195 0.02205 Eigenvalues --- 0.02213 0.02217 0.02220 0.02230 0.02252 Eigenvalues --- 0.02261 0.02277 0.02289 0.02319 0.02470 Eigenvalues --- 0.02509 0.02612 0.02738 0.03350 0.03908 Eigenvalues --- 0.04937 0.05161 0.05302 0.05570 0.05613 Eigenvalues --- 0.05688 0.05993 0.06490 0.06537 0.06953 Eigenvalues --- 0.07624 0.08296 0.08422 0.09311 0.12420 Eigenvalues --- 0.14642 0.15263 0.15656 0.15947 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16078 0.16144 0.16395 0.17135 Eigenvalues --- 0.17485 0.19444 0.20019 0.21970 0.22216 Eigenvalues --- 0.22796 0.22960 0.23334 0.23916 0.24031 Eigenvalues --- 0.24207 0.24756 0.24838 0.24974 0.25122 Eigenvalues --- 0.25351 0.25729 0.25871 0.26519 0.27290 Eigenvalues --- 0.28317 0.28977 0.29569 0.30513 0.31883 Eigenvalues --- 0.32483 0.32816 0.33583 0.34514 0.34537 Eigenvalues --- 0.34562 0.34661 0.34772 0.34878 0.35051 Eigenvalues --- 0.35433 0.35489 0.35535 0.35576 0.35652 Eigenvalues --- 0.35725 0.35742 0.36010 0.36060 0.36231 Eigenvalues --- 0.36423 0.40327 0.41488 0.42049 0.42676 Eigenvalues --- 0.43029 0.43511 0.44321 0.45780 0.46337 Eigenvalues --- 0.46608 0.46850 0.47487 0.47717 0.47830 Eigenvalues --- 0.47993 0.49041 0.49735 0.50312 0.51966 Eigenvalues --- 0.52610 0.53659 0.54881 0.56347 0.61085 Eigenvalues --- 0.64939 0.65627 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.92136138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49120 0.50880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.144345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702632 2.596026 2 9 0 -3.549739 -0.996923 1.767329 3 9 0 -6.992070 -0.956241 -1.398028 4 8 0 -0.814857 0.235599 -1.266429 5 7 0 -2.117993 2.018921 0.700410 6 7 0 1.555445 -1.053180 0.250007 7 7 0 -1.848167 2.725555 -0.421932 8 7 0 -3.657554 3.572040 0.623984 9 7 0 8.632063 0.992264 -1.669888 10 6 0 -1.513918 -0.222737 -0.135140 11 6 0 -0.878889 -1.581461 0.288211 12 6 0 -1.366035 0.817228 1.003266 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818771 -2.562054 -0.887487 15 6 0 0.489168 -1.409254 0.897564 16 6 0 -3.943088 -0.804520 0.487833 17 6 0 -3.470893 -0.248766 -1.767166 18 6 0 2.658562 -0.984794 1.075105 19 6 0 -5.286273 -0.986585 0.208984 20 6 0 -4.810132 -0.420909 -2.100106 21 6 0 -3.202410 2.529633 1.300661 22 6 0 2.416981 -1.301274 2.383377 23 6 0 -5.695605 -0.786906 -1.100029 24 6 0 3.953518 -0.574081 0.498795 25 6 0 -2.798461 3.644446 -0.421794 26 6 0 5.151762 -0.726330 1.207613 27 6 0 3.989665 -0.017001 -0.785362 28 6 0 6.357025 -0.323120 0.655850 29 6 0 5.189570 0.387708 -1.348622 30 6 0 6.378883 0.237069 -0.626869 31 6 0 7.624965 0.654454 -1.203879 32 1 0 -1.530683 -1.998297 1.060824 33 1 0 -0.311718 1.081038 1.105863 34 1 0 -1.733448 0.429167 1.952132 35 1 0 -0.159700 -2.178715 -1.667188 36 1 0 -1.814754 -2.714483 -1.309961 37 1 0 -0.436473 -3.527462 -0.547861 38 1 0 -1.011852 1.182596 -1.366728 39 1 0 -2.757873 0.030836 -2.532850 40 1 0 -5.983274 -1.271815 0.986482 41 1 0 -5.164112 -0.275483 -3.113358 42 1 0 -3.611540 2.120414 2.212944 43 1 0 3.101842 -1.308145 3.218277 44 1 0 -2.866360 4.390508 -1.200284 45 1 0 5.152428 -1.174168 2.195083 46 1 0 3.063245 0.096704 -1.335566 47 1 0 7.280166 -0.445770 1.210606 48 1 0 5.209117 0.820712 -2.342266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073546 3.504786 6.083720 2.957508 0.000000 6 N 2.560130 5.326193 8.705483 3.094974 4.809867 7 N 5.960938 4.641665 6.400634 2.825029 1.353436 8 N 7.158804 4.711080 5.976023 4.773513 2.188211 9 N 9.348243 12.812791 15.747511 9.485759 11.056041 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662987 2.939982 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920977 4.117751 6.399133 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311444 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246785 9.962524 4.363116 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942304 3.574215 5.813412 4.189624 1.340555 22 C 1.715644 6.006155 10.146345 5.111540 5.867033 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621473 11.115299 5.148689 6.605116 25 C 7.097838 5.186422 6.301246 4.033401 2.089188 26 C 4.705954 8.723681 12.422353 6.530446 7.787361 27 C 4.968841 8.019919 11.038842 4.835149 6.607268 28 C 6.079920 9.991665 13.521005 7.446020 8.792785 29 C 6.287148 9.380931 12.255651 6.006915 7.762723 30 C 6.759633 10.287490 13.446228 7.222114 8.782572 31 C 8.190715 11.680288 14.706792 8.450441 10.020645 32 H 2.775464 2.361882 6.079357 3.304361 4.075889 33 H 3.335186 3.903875 7.419372 2.568207 2.075247 34 H 3.345025 2.316635 6.387177 3.352672 2.059612 35 H 4.387733 4.968391 6.946090 2.533525 5.201978 36 H 4.787807 3.928091 5.468433 3.115233 5.151569 37 H 3.827754 4.632080 7.092941 3.849694 5.928580 38 H 5.213106 4.584047 6.351268 0.972456 2.489186 39 H 6.457839 4.491645 4.493391 2.328317 3.849142 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393326 42 H 5.821952 3.149632 5.825196 4.845616 2.128084 43 H 2.452566 6.815103 11.105006 6.151119 6.682492 44 H 8.044087 6.188549 6.756353 4.634253 3.130033 45 H 4.439710 8.714477 12.666758 7.041165 8.080155 46 H 4.897775 7.386171 10.110487 3.881204 5.889426 47 H 6.780733 10.858201 14.517653 8.492900 9.729357 48 H 7.108158 9.844294 12.366006 6.147199 8.023723 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695649 12.765257 0.000000 10 C 3.202962 2.981007 4.424000 10.333083 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549771 2.430094 3.603318 10.350766 1.548989 13 C 4.651895 3.361869 4.203080 11.779294 1.536036 14 C 3.034386 5.406959 6.926063 10.127368 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509289 4.204497 4.387977 12.884821 2.574380 17 C 5.475414 3.645474 4.511208 12.166806 2.548321 18 C 1.379249 6.026477 7.801383 6.864871 4.410784 19 C 6.842166 5.098884 4.858601 14.183303 3.864265 20 C 6.814937 4.635702 4.969179 13.523119 3.842575 21 C 6.047942 2.199929 1.323503 12.298065 3.533847 22 C 2.314101 6.502047 7.984024 7.766371 4.791466 23 C 7.380462 5.253568 5.111387 14.448953 4.328487 24 C 2.458086 6.737573 8.668011 5.389378 5.515268 25 C 6.440147 1.321899 1.355336 11.800367 4.085012 26 C 3.735951 7.973076 9.819402 4.831777 6.818202 27 C 2.840965 6.460185 8.564312 4.832479 5.545679 28 C 4.873691 8.819366 10.745468 3.509287 7.911225 29 C 4.223581 7.473555 9.607432 3.509909 6.839732 30 C 5.069438 8.597612 10.649730 2.595193 7.921460 31 C 6.470616 9.728368 11.796128 1.159968 9.242882 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962039 2.720161 4.199038 9.365036 2.164533 34 H 3.988909 3.304957 3.917118 10.994540 2.197698 35 H 2.807880 5.334177 7.110248 9.346133 2.829651 36 H 4.068375 5.512144 6.830551 11.090785 2.771192 37 H 3.275119 6.411627 7.883623 10.194371 3.500348 38 H 3.768759 1.993185 4.083150 9.650555 1.934901 39 H 5.246341 3.541899 4.828576 11.462970 2.713067 40 H 7.577763 5.921293 5.385472 15.026325 4.725859 41 H 7.554436 5.219722 5.571434 13.929294 4.711314 42 H 6.373582 3.227732 2.152703 12.893987 3.924777 43 H 3.356631 7.350133 8.731323 7.731066 5.807646 44 H 7.161664 2.101098 2.150310 11.999263 4.923988 45 H 4.090996 8.430003 10.129691 5.633763 7.125682 46 H 2.471788 5.645135 7.815813 5.650269 4.742730 47 H 5.836447 9.800456 11.667075 3.491821 8.899252 48 H 4.855993 7.557868 9.746092 3.492574 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410196 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831682 20 C 4.744007 4.798510 2.438489 4.688914 6.168097 21 C 4.829585 2.528447 3.456225 6.032828 5.413415 22 C 3.915481 4.550162 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521583 7.020511 5.352435 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171636 26 C 6.159976 6.701195 8.326041 6.588367 4.722531 27 C 5.225220 5.707772 7.007960 5.441395 4.126026 28 C 7.353709 7.814522 9.423604 7.673770 5.972425 29 C 6.586581 6.977953 8.276333 6.709239 5.510735 30 C 7.537883 7.935848 9.402858 7.727175 6.302620 31 C 8.918587 9.259378 10.704541 9.041167 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938104 40 H 5.161222 5.067868 3.424289 5.643454 6.474512 41 H 5.624890 5.706663 3.422490 5.391187 7.023710 42 H 4.987570 2.864246 3.752464 6.271981 5.568176 43 H 4.950375 5.420831 7.181151 5.813845 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021237 45 H 6.338678 6.919281 8.607021 6.861755 4.846114 46 H 4.581846 5.060416 6.146644 4.726501 3.725674 47 H 8.289197 8.740420 10.415001 8.629798 6.866145 48 H 7.053628 7.377346 8.512019 7.063634 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147668 6.837621 4.230607 4.780762 22 C 6.655099 7.280237 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253534 9.142172 25 C 4.683042 4.173642 7.310928 5.294671 4.836389 26 C 9.123623 9.133869 2.510061 10.488926 10.501124 27 C 8.072781 7.528452 2.483908 9.379331 8.906634 28 C 10.312725 10.122476 3.780504 11.670744 11.502619 29 C 9.391454 8.693900 3.763538 10.679799 10.060448 30 C 10.434106 9.927457 4.269714 11.758905 11.304752 31 C 11.781781 11.146801 5.704916 13.091573 12.513643 32 H 2.751931 3.850040 4.310123 3.981664 4.820209 33 H 4.138133 4.472479 3.618173 5.461287 5.724492 34 H 2.923810 4.160708 4.696617 4.203033 5.158415 35 H 4.565803 3.833889 4.109527 5.587750 4.990373 36 H 3.377844 3.005262 5.356391 4.164645 3.854491 37 H 4.558885 4.630795 4.321853 5.527154 5.584714 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411916 4.634013 7.088806 4.058822 5.147557 43 H 7.572318 8.317318 2.212293 8.917383 9.574535 44 H 5.567530 4.712714 8.037165 6.062602 5.266655 45 H 9.261737 9.535065 2.740362 10.627618 10.875139 46 H 7.295594 6.557483 2.672965 8.560000 7.927326 47 H 11.252223 11.157563 4.654903 12.617888 12.535419 48 H 9.716672 8.764537 4.630725 10.951184 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841131 2.537993 9.783001 0.000000 25 C 2.091132 7.715567 5.337633 8.014528 0.000000 26 C 8.966724 3.031832 11.090277 1.400496 9.217629 27 C 7.909664 3.763456 9.720917 1.400251 7.721206 28 C 9.996838 4.411924 12.188687 2.421671 10.036225 29 C 9.057144 4.946486 10.951189 2.421943 8.676058 30 C 10.038546 5.208142 12.127063 2.794186 9.791624 31 C 11.270363 6.619394 13.398727 4.229411 10.871960 32 H 4.832633 4.221261 4.845960 5.693921 5.970424 33 H 3.239209 3.840996 6.110762 4.615213 3.884416 34 H 2.644659 4.517351 5.147155 5.954853 4.136157 35 H 6.343087 4.880191 5.736292 4.917814 6.513314 36 H 6.020107 5.791847 4.338274 6.412947 6.495575 37 H 6.910561 4.657281 5.956006 5.393512 7.551896 38 H 3.705134 5.655953 5.087986 5.587574 3.185212 39 H 4.597543 7.261055 3.369265 7.389151 4.185257 40 H 4.720480 8.515661 2.161347 9.973190 6.024608 41 H 5.585743 9.420156 2.144185 9.811626 5.310995 42 H 1.080328 6.933979 4.875616 8.211499 3.150495 43 H 7.625574 1.079879 9.813996 2.942752 8.520084 44 H 3.135364 8.552935 5.900872 8.604925 1.080400 45 H 9.182671 2.744864 11.344054 2.162148 9.658350 46 H 7.219921 4.025237 8.806457 2.146489 6.912383 47 H 10.897042 5.075218 13.184309 3.404368 10.998786 48 H 9.324437 5.884773 11.092364 3.404938 8.705342 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755566 4.825383 6.829810 6.063775 6.962671 34 H 7.021082 6.359793 8.228124 7.669737 8.514579 35 H 6.211724 4.761077 7.162921 5.941607 7.047789 36 H 7.669633 6.422064 8.738478 7.660655 8.735787 37 H 6.492795 5.654241 7.607124 6.900879 7.786335 38 H 6.947040 5.176118 7.788347 6.252184 7.487615 39 H 8.782179 6.970314 9.663045 8.043108 9.335716 40 H 11.150582 10.206543 12.381128 11.534261 12.557968 41 H 11.193360 9.448705 12.122120 10.523918 11.818887 42 H 9.268770 8.446106 10.381121 9.651246 10.555571 43 H 2.929753 4.299350 4.258230 5.300103 5.283165 44 H 9.811741 8.161089 10.523038 8.996800 10.151570 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276945 3.312130 0.000000 34 H 9.878818 2.593863 1.778320 0.000000 35 H 8.297138 3.058463 4.282395 4.730455 0.000000 36 H 10.023437 2.492838 4.743554 4.531048 1.775913 37 H 9.105249 2.474573 4.897820 4.856647 1.774434 38 H 8.654482 4.034882 2.571811 3.478964 3.480639 39 H 10.486104 4.305562 4.508528 4.617702 3.518805 40 H 13.917341 4.512081 6.141394 4.678338 6.463625 41 H 12.964235 5.796007 6.571736 6.158343 5.545975 42 H 11.835656 4.756167 3.632458 2.540781 6.741894 43 H 6.623134 5.156665 4.671496 5.291635 5.938292 44 H 11.136697 6.907493 4.774631 5.187816 7.120301 45 H 4.583693 6.828595 6.010761 7.074249 6.644167 46 H 4.597578 5.588907 4.280171 5.824753 3.959151 47 H 2.675653 8.947839 7.744599 9.086286 8.163111 48 H 2.675797 8.059326 6.514368 8.172782 6.186800 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149874 4.689410 2.394782 0.000000 40 H 4.973077 6.181356 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246241 7.042840 4.522381 5.255249 4.317008 43 H 6.830494 5.623952 6.644437 8.318929 9.355296 44 H 7.183230 8.308083 3.709124 4.560070 6.823416 45 H 7.949814 6.655641 7.499279 9.293990 11.201524 46 H 5.630125 5.099321 4.217410 5.943335 9.439505 47 H 9.706590 8.493264 8.834692 10.723937 13.291028 48 H 7.930828 7.348414 6.307384 8.008318 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043203 0.000000 43 H 10.463364 7.604946 0.000000 44 H 5.541750 4.166382 9.360435 0.000000 45 H 11.636933 9.362784 2.295600 10.334171 0.000000 46 H 8.425466 7.825603 4.765771 7.322244 4.294798 47 H 13.175193 11.234733 4.715170 11.495823 2.455000 48 H 10.459451 10.012150 6.316034 8.902859 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0272952709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851751741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000531 -0.000003397 -0.000002223 2 9 0.000000363 -0.000002198 -0.000000404 3 9 -0.000000317 0.000001934 0.000000418 4 8 -0.000000252 0.000001642 0.000000591 5 7 0.000000251 -0.000000886 0.000003114 6 7 0.000000238 -0.000000343 -0.000001572 7 7 -0.000000025 0.000000557 0.000004020 8 7 0.000000246 -0.000000709 0.000005450 9 7 -0.000000445 0.000001857 -0.000000441 10 6 -0.000000029 0.000000177 0.000000129 11 6 0.000000007 -0.000000374 -0.000001740 12 6 0.000000234 -0.000001251 0.000001473 13 6 -0.000000132 0.000000653 0.000000205 14 6 -0.000000256 0.000001119 -0.000002996 15 6 0.000000024 -0.000001238 -0.000001723 16 6 0.000000083 -0.000000567 -0.000000014 17 6 -0.000000369 0.000002318 0.000000566 18 6 0.000000315 -0.000001490 -0.000001672 19 6 0.000000066 -0.000000156 0.000000042 20 6 -0.000000460 0.000002775 0.000000621 21 6 0.000000356 -0.000001622 0.000004085 22 6 0.000000510 -0.000003106 -0.000002233 23 6 -0.000000277 0.000001537 0.000000309 24 6 0.000000042 -0.000000773 -0.000001518 25 6 -0.000000005 0.000000553 0.000005425 26 6 0.000000108 -0.000001752 -0.000002016 27 6 -0.000000173 0.000000859 -0.000000628 28 6 0.000000152 -0.000001197 -0.000001454 29 6 -0.000000597 0.000001635 -0.000000619 30 6 -0.000000316 0.000000542 -0.000000868 31 6 0.000000299 0.000001495 -0.000000967 32 1 0.000000193 -0.000001353 -0.000002109 33 1 0.000000286 -0.000001446 0.000001567 34 1 0.000000441 -0.000002506 0.000001061 35 1 -0.000000406 0.000002114 -0.000002649 36 1 -0.000000350 0.000001695 -0.000002969 37 1 -0.000000199 0.000000676 -0.000004310 38 1 -0.000000260 0.000001736 0.000001857 39 1 -0.000000545 0.000003270 0.000000752 40 1 0.000000184 -0.000001138 -0.000000207 41 1 -0.000000677 0.000004080 0.000000891 42 1 0.000000534 -0.000002784 0.000003652 43 1 0.000000656 -0.000004240 -0.000002252 44 1 -0.000000146 0.000001563 0.000006378 45 1 0.000000489 -0.000003036 -0.000002555 46 1 -0.000000244 0.000001669 -0.000000404 47 1 0.000000320 -0.000001827 -0.000002085 48 1 -0.000000450 0.000002929 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000097 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= -9.55D-12 DEPred=-2.14D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00117 0.00326 0.00381 0.00501 0.00616 Eigenvalues --- 0.00838 0.00964 0.01173 0.01450 0.01503 Eigenvalues --- 0.01742 0.01860 0.01940 0.02096 0.02103 Eigenvalues --- 0.02151 0.02161 0.02179 0.02195 0.02205 Eigenvalues --- 0.02211 0.02216 0.02217 0.02244 0.02253 Eigenvalues --- 0.02266 0.02278 0.02289 0.02320 0.02470 Eigenvalues --- 0.02510 0.02615 0.02739 0.03509 0.03905 Eigenvalues --- 0.04933 0.05166 0.05347 0.05585 0.05614 Eigenvalues --- 0.05692 0.06049 0.06521 0.06573 0.06946 Eigenvalues --- 0.07612 0.08328 0.08381 0.09322 0.12404 Eigenvalues --- 0.14738 0.15169 0.15583 0.15947 0.15973 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16030 0.16088 0.16142 0.16386 0.17136 Eigenvalues --- 0.17444 0.19468 0.20471 0.21967 0.22289 Eigenvalues --- 0.22787 0.23119 0.23398 0.23905 0.23998 Eigenvalues --- 0.24236 0.24784 0.24832 0.24993 0.25115 Eigenvalues --- 0.25363 0.25739 0.25895 0.26466 0.27446 Eigenvalues --- 0.28306 0.29055 0.29589 0.30414 0.31891 Eigenvalues --- 0.32522 0.32823 0.33757 0.34516 0.34533 Eigenvalues --- 0.34563 0.34662 0.34744 0.34867 0.35097 Eigenvalues --- 0.35431 0.35490 0.35536 0.35577 0.35659 Eigenvalues --- 0.35724 0.35742 0.36007 0.36053 0.36238 Eigenvalues --- 0.36431 0.40683 0.41509 0.42138 0.42663 Eigenvalues --- 0.43171 0.43495 0.44503 0.45865 0.46226 Eigenvalues --- 0.46557 0.46847 0.47459 0.47740 0.47850 Eigenvalues --- 0.47987 0.49204 0.49810 0.50439 0.51887 Eigenvalues --- 0.52597 0.53664 0.54911 0.56351 0.61033 Eigenvalues --- 0.64690 0.65824 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.28354850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34355 0.65645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 -0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92651 0.00000 0.00002 0.00000 0.00003 -2.92648 D90 0.21672 0.00000 0.00002 0.00000 0.00003 0.21675 D91 0.22981 0.00000 0.00003 0.00000 0.00003 0.22984 D92 -2.91014 0.00000 0.00003 0.00000 0.00003 -2.91011 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.363593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702640 2.596026 2 9 0 -3.549736 -0.996909 1.767335 3 9 0 -6.992073 -0.956241 -1.398015 4 8 0 -0.814858 0.235589 -1.266436 5 7 0 -2.117986 2.018922 0.700398 6 7 0 1.555444 -1.053182 0.250008 7 7 0 -1.848163 2.725550 -0.421949 8 7 0 -3.657543 3.572044 0.623971 9 7 0 8.632058 0.992284 -1.669877 10 6 0 -1.513917 -0.222741 -0.135143 11 6 0 -0.878891 -1.581464 0.288212 12 6 0 -1.366029 0.817229 1.003258 13 6 0 -2.998720 -0.432975 -0.467661 14 6 0 -0.818774 -2.562062 -0.887483 15 6 0 0.489167 -1.409258 0.897564 16 6 0 -3.943088 -0.804514 0.487838 17 6 0 -3.470896 -0.248775 -1.767166 18 6 0 2.658560 -0.984798 1.075106 19 6 0 -5.286273 -0.986578 0.208993 20 6 0 -4.810136 -0.420917 -2.100101 21 6 0 -3.202398 2.529640 1.300652 22 6 0 2.416981 -1.301281 2.383377 23 6 0 -5.695607 -0.786906 -1.100021 24 6 0 3.953516 -0.574080 0.498797 25 6 0 -2.798454 3.644442 -0.421812 26 6 0 5.151763 -0.726359 1.207602 27 6 0 3.989658 -0.016966 -0.785345 28 6 0 6.357025 -0.323144 0.655842 29 6 0 5.189562 0.387748 -1.348603 30 6 0 6.378879 0.237079 -0.626862 31 6 0 7.624961 0.654470 -1.203870 32 1 0 -1.530685 -1.998296 1.060827 33 1 0 -0.311711 1.081037 1.105851 34 1 0 -1.733440 0.429173 1.952126 35 1 0 -0.159702 -2.178726 -1.667184 36 1 0 -1.814758 -2.714490 -1.309956 37 1 0 -0.436478 -3.527469 -0.547853 38 1 0 -1.011852 1.182586 -1.366740 39 1 0 -2.757876 0.030820 -2.532852 40 1 0 -5.983274 -1.271802 0.986494 41 1 0 -5.164118 -0.275498 -3.113354 42 1 0 -3.611525 2.120427 2.212938 43 1 0 3.101842 -1.308152 3.218276 44 1 0 -2.866354 4.390500 -1.200305 45 1 0 5.152433 -1.174225 2.195060 46 1 0 3.063234 0.096761 -1.335539 47 1 0 7.280169 -0.445817 1.210587 48 1 0 5.209106 0.820779 -2.342235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600388 4.266424 6.292516 0.000000 5 N 5.073553 3.504783 6.083721 2.957508 0.000000 6 N 2.560131 5.326190 8.705482 3.094974 4.809860 7 N 5.960946 4.641661 6.400632 2.825028 1.353436 8 N 7.158809 4.711076 5.976025 4.773513 2.188211 9 N 9.348242 12.812783 15.747512 9.485756 11.056022 10 C 3.851196 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662993 2.939981 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920974 4.117756 6.399135 2.823202 5.019435 15 C 1.745161 4.152019 7.838613 3.014780 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368675 17 C 6.250861 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246781 9.962523 4.363118 5.654921 19 C 6.542093 2.333259 2.343746 4.864580 4.394605 20 C 7.399412 4.108216 2.353794 4.133793 4.587296 21 C 5.942309 3.574212 5.813416 4.189625 1.340555 22 C 1.715644 6.006152 10.146343 5.111545 5.867035 23 C 7.497144 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621467 11.115298 5.148689 6.605107 25 C 7.097845 5.186418 6.301246 4.033401 2.089188 26 C 4.705954 8.723679 12.422352 6.530450 7.787366 27 C 4.968840 8.019908 11.038842 4.835143 6.607238 28 C 6.079920 9.991661 13.521005 7.446022 8.792785 29 C 6.287147 9.380920 12.255651 6.006909 7.762692 30 C 6.759632 10.287483 13.446228 7.222113 8.782556 31 C 8.190714 11.680281 14.706793 8.450439 10.020628 32 H 2.775463 2.361884 6.079354 3.304361 4.075890 33 H 3.335195 3.903873 7.419372 2.568206 2.075247 34 H 3.345029 2.316633 6.387178 3.352672 2.059612 35 H 4.387730 4.968394 6.946094 2.533525 5.201978 36 H 4.787805 3.928098 5.468436 3.115230 5.151569 37 H 3.827748 4.632084 7.092941 3.849693 5.928580 38 H 5.213114 4.584046 6.351267 0.972456 2.489186 39 H 6.457841 4.491645 4.493392 2.328317 3.849144 40 H 6.948554 2.570483 2.608283 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752723 5.393328 42 H 5.821955 3.149630 5.825202 4.845617 2.128084 43 H 2.452567 6.815100 11.105004 6.151124 6.682495 44 H 8.044095 6.188544 6.756351 4.634253 3.130033 45 H 4.439710 8.714478 12.666756 7.041171 8.080173 46 H 4.897773 7.386157 10.110486 3.881192 5.889379 47 H 6.780734 10.858200 14.517653 8.492904 9.729366 48 H 7.108157 9.844281 12.366007 6.147189 8.023680 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979097 2.254852 0.000000 9 N 7.612382 10.695633 12.765234 0.000000 10 C 3.202960 2.981006 4.424000 10.333078 0.000000 11 C 2.491290 4.471486 5.864494 10.045718 1.558402 12 C 3.549764 2.430094 3.603318 10.350751 1.548989 13 C 4.651894 3.361867 4.203081 11.779291 1.536036 14 C 3.034389 5.406958 6.926064 10.127376 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204494 4.387975 12.884817 2.574380 17 C 5.475413 3.645473 4.511211 12.166807 2.548321 18 C 1.379249 6.026476 7.801378 6.864871 4.410783 19 C 6.842164 5.098880 4.858601 14.183300 3.864265 20 C 6.814937 4.635702 4.969183 13.523121 3.842575 21 C 6.047935 2.199929 1.323503 12.298043 3.533847 22 C 2.314101 6.502052 7.984025 7.766369 4.791467 23 C 7.380462 5.253566 5.111389 14.448953 4.328487 24 C 2.458086 6.737567 8.668001 5.389378 5.515265 25 C 6.440142 1.321899 1.355336 11.800348 4.085011 26 C 3.735949 7.973084 9.819408 4.831777 6.818203 27 C 2.840968 6.460155 8.564278 4.832479 5.545670 28 C 4.873689 8.819370 10.745468 3.509287 7.911225 29 C 4.223583 7.473525 9.607396 3.509909 6.839723 30 C 5.069438 8.597598 10.649711 2.595193 7.921456 31 C 6.470616 9.728353 11.796107 1.159968 9.242877 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962030 2.720161 4.199038 9.365017 2.164533 34 H 3.988901 3.304957 3.917118 10.994523 2.197698 35 H 2.807882 5.334176 7.110249 9.346141 2.829652 36 H 4.068377 5.512142 6.830552 11.090792 2.771192 37 H 3.275124 6.411626 7.883624 10.194383 3.500348 38 H 3.768758 1.993184 4.083151 9.650550 1.934901 39 H 5.246341 3.541900 4.828581 11.462972 2.713067 40 H 7.577761 5.921290 5.385470 15.026321 4.725859 41 H 7.554436 5.219723 5.571440 13.929299 4.711314 42 H 6.373574 3.227732 2.152703 12.893963 3.924778 43 H 3.356631 7.350139 8.731324 7.731063 5.807648 44 H 7.161660 2.101098 2.150310 11.999244 4.923987 45 H 4.090991 8.430025 10.129712 5.633764 7.125685 46 H 2.471793 5.645086 7.815761 5.650269 4.742715 47 H 5.836445 9.800469 11.667086 3.491821 8.899254 48 H 4.855997 7.557823 9.746041 3.492575 7.152568 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839508 4.492045 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410191 5.889776 4.293177 2.217647 19 C 4.448054 4.387811 2.448925 4.862403 5.831680 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456227 6.032829 5.413414 22 C 3.915481 4.550163 6.181602 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521575 7.020509 5.352438 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171636 26 C 6.159973 6.701197 8.326041 6.588361 4.722529 27 C 5.225223 5.707747 7.007954 5.441412 4.126027 28 C 7.353707 7.814520 9.423603 7.673767 5.972423 29 C 6.586583 6.977928 8.276328 6.709255 5.510736 30 C 7.537883 7.935835 9.402856 7.727181 6.302620 31 C 8.918588 9.259363 10.704539 9.041174 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071141 35 H 2.167379 4.190732 3.542108 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780126 3.754702 39 H 3.753458 3.880689 2.130287 3.631858 4.938104 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624888 5.706665 3.422489 5.391186 7.023710 42 H 4.987570 2.864246 3.752467 6.271983 5.568174 43 H 4.950375 5.420833 7.181151 5.813844 3.495998 44 H 6.467616 4.458131 4.880594 7.254554 7.021237 45 H 6.338673 6.919294 8.607022 6.861739 4.846110 46 H 4.581851 5.060378 6.146636 4.726529 3.725677 47 H 8.289194 8.740425 10.415002 8.629790 6.866143 48 H 7.053633 7.377313 8.512012 7.063657 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147672 6.837615 4.230608 4.780767 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769318 1.475714 9.253532 9.142172 25 C 4.683039 4.173643 7.310926 5.294668 4.836390 26 C 9.123622 9.133870 2.510061 10.488925 10.501125 27 C 8.072774 7.528451 2.483908 9.379326 8.906634 28 C 10.312724 10.122477 3.780504 11.670742 11.502620 29 C 9.391448 8.693899 3.763537 10.679794 10.060449 30 C 10.434101 9.927458 4.269713 11.758902 11.304753 31 C 11.781776 11.146802 5.704916 13.091569 12.513645 32 H 2.751930 3.850037 4.310123 3.981663 4.820206 33 H 4.138132 4.472479 3.618167 5.461287 5.724493 34 H 2.923810 4.160709 4.696610 4.203033 5.158416 35 H 4.565807 3.833890 4.109528 5.587754 4.990375 36 H 3.377849 3.005260 5.356392 4.164650 3.854490 37 H 4.558887 4.630794 4.321856 5.527157 5.584713 38 H 3.997520 2.873331 4.912442 5.045679 4.187601 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411918 4.634018 7.088798 4.058825 5.147563 43 H 7.572316 8.317319 2.212292 8.917381 9.574535 44 H 5.567527 4.712714 8.037164 6.062598 5.266655 45 H 9.261737 9.535066 2.740361 10.627618 10.875139 46 H 7.295584 6.557481 2.672964 8.559993 7.927326 47 H 11.252223 11.157564 4.654903 12.617888 12.535420 48 H 9.716663 8.764536 4.630725 10.951178 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793621 8.843796 0.000000 24 C 7.841120 2.537992 9.783000 0.000000 25 C 2.091132 7.715570 5.337632 8.014521 0.000000 26 C 8.966727 3.031834 11.090276 1.400496 9.217638 27 C 7.909631 3.763453 9.720915 1.400251 7.721174 28 C 9.996836 4.411925 12.188686 2.421671 10.036228 29 C 9.057110 4.946484 10.951187 2.421943 8.676024 30 C 10.038527 5.208141 12.127062 2.794186 9.791609 31 C 11.270341 6.619393 13.398727 4.229411 10.871942 32 H 4.832634 4.221260 4.845957 5.693921 5.970423 33 H 3.239208 3.840999 6.110762 4.615202 3.884416 34 H 2.644659 4.517349 5.147156 5.954842 4.136157 35 H 6.343088 4.880190 5.736295 4.917817 6.513314 36 H 6.020110 5.791846 4.338277 6.412950 6.495574 37 H 6.910562 4.657279 5.956006 5.393517 7.551896 38 H 3.705135 5.655959 5.087986 5.587574 3.185211 39 H 4.597548 7.261057 3.369265 7.389153 4.185260 40 H 4.720479 8.515658 2.161347 9.973187 6.024604 41 H 5.585749 9.420156 2.144185 9.811627 5.310998 42 H 1.080328 6.933976 4.875621 8.211486 3.150495 43 H 7.625574 1.079879 9.813995 2.942750 8.520089 44 H 3.135364 8.552940 5.900870 8.604919 1.080400 45 H 9.182689 2.744868 11.344053 2.162148 9.658373 46 H 7.219872 4.025233 8.806454 2.146489 6.912332 47 H 10.897049 5.075220 13.184310 3.404368 10.998800 48 H 9.324389 5.884770 11.092363 3.404938 8.705292 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148838 8.073792 7.527302 8.390852 33 H 5.755570 4.825351 6.829808 6.063744 6.962654 34 H 7.021082 6.359767 8.228120 7.669712 8.514564 35 H 6.211717 4.761096 7.162916 5.941625 7.047796 36 H 7.669627 6.422079 8.738475 7.660670 8.735792 37 H 6.492787 5.654265 7.607120 6.900902 7.786344 38 H 6.947047 5.176104 7.788351 6.252170 7.487610 39 H 8.782181 6.970315 9.663048 8.043109 9.335718 40 H 11.150580 10.206537 12.381125 11.534255 12.557964 41 H 11.193361 9.448708 12.122122 10.523921 11.818890 42 H 9.268771 8.446072 10.381117 9.651211 10.555550 43 H 2.929756 4.299345 4.258231 5.300098 5.283162 44 H 9.811752 8.161058 10.523044 8.996766 10.151556 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276928 3.312132 0.000000 34 H 9.878802 2.593864 1.778320 0.000000 35 H 8.297146 3.058463 4.282393 4.730454 0.000000 36 H 10.023444 2.492838 4.743554 4.531049 1.775913 37 H 9.105260 2.474573 4.897819 4.856647 1.774434 38 H 8.654477 4.034882 2.571811 3.478964 3.480639 39 H 10.486107 4.305559 4.508529 4.617703 3.518805 40 H 13.917337 4.512080 6.141394 4.678338 6.463630 41 H 12.964239 5.796003 6.571737 6.158344 5.545977 42 H 11.835634 4.756168 3.632457 2.540781 6.741896 43 H 6.623131 5.156665 4.671500 5.291633 5.938291 44 H 11.136680 6.907492 4.774631 5.187816 7.120301 45 H 4.583694 6.828590 6.010778 7.074259 6.644150 46 H 4.597578 5.588911 4.280121 5.824716 3.959185 47 H 2.675653 8.947836 7.744605 9.086288 8.163102 48 H 2.675797 8.059330 6.514327 8.172750 6.186827 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149869 4.689407 2.394782 0.000000 40 H 4.973083 6.181359 6.023019 4.948314 0.000000 41 H 4.518754 6.285514 4.734763 2.494156 4.297952 42 H 6.246246 7.042842 4.522382 5.255254 4.317010 43 H 6.830493 5.623950 6.644443 8.318932 9.355293 44 H 7.183228 8.308082 3.709123 4.560072 6.823411 45 H 7.949798 6.655618 7.499292 9.293991 11.201523 46 H 5.630151 5.099361 4.217383 5.943335 9.439497 47 H 9.706581 8.493252 8.834700 10.723939 13.291027 48 H 7.930851 7.348448 6.307362 8.008319 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043211 0.000000 43 H 10.463365 7.604943 0.000000 44 H 5.541752 4.166382 9.360442 0.000000 45 H 11.636932 9.362799 2.295611 10.334196 0.000000 46 H 8.425469 7.825556 4.765764 7.322193 4.294797 47 H 13.175195 11.234737 4.715173 11.495839 2.455001 48 H 10.459456 10.012104 6.316027 8.902807 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0275856854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854655824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000526 -0.000003392 -0.000002241 2 9 0.000000369 -0.000002216 -0.000000370 3 9 -0.000000333 0.000001939 0.000000409 4 8 -0.000000289 0.000001575 0.000000571 5 7 0.000000189 -0.000000873 0.000003250 6 7 -0.000000108 -0.000000437 -0.000001544 7 7 -0.000000008 0.000000569 0.000004014 8 7 0.000000227 -0.000000746 0.000005513 9 7 -0.000000346 0.000001882 -0.000000492 10 6 -0.000000004 0.000000161 0.000000191 11 6 0.000000034 -0.000000368 -0.000001698 12 6 0.000000271 -0.000001317 0.000001459 13 6 -0.000000079 0.000000628 0.000000209 14 6 -0.000000256 0.000001131 -0.000002987 15 6 0.000000281 -0.000001119 -0.000001881 16 6 0.000000095 -0.000000556 -0.000000093 17 6 -0.000000388 0.000002320 0.000000549 18 6 0.000000153 -0.000001451 -0.000001776 19 6 -0.000000006 -0.000000169 -0.000000025 20 6 -0.000000475 0.000002785 0.000000631 21 6 0.000000369 -0.000001639 0.000004027 22 6 0.000000495 -0.000003186 -0.000001994 23 6 -0.000000216 0.000001524 0.000000385 24 6 0.000000161 -0.000000781 -0.000001472 25 6 0.000000002 0.000000618 0.000005381 26 6 0.000000305 -0.000001678 -0.000001918 27 6 -0.000000168 0.000000864 -0.000000845 28 6 0.000000126 -0.000001005 -0.000001721 29 6 -0.000000199 0.000001552 -0.000000511 30 6 -0.000000136 0.000000600 -0.000000969 31 6 -0.000000262 0.000001318 -0.000000702 32 1 0.000000183 -0.000001350 -0.000002121 33 1 0.000000265 -0.000001438 0.000001569 34 1 0.000000447 -0.000002479 0.000001038 35 1 -0.000000415 0.000002110 -0.000002643 36 1 -0.000000353 0.000001693 -0.000002976 37 1 -0.000000205 0.000000683 -0.000004317 38 1 -0.000000252 0.000001753 0.000001860 39 1 -0.000000537 0.000003293 0.000000762 40 1 0.000000200 -0.000001148 -0.000000207 41 1 -0.000000681 0.000004098 0.000000889 42 1 0.000000550 -0.000002774 0.000003609 43 1 0.000000692 -0.000004249 -0.000002230 44 1 -0.000000145 0.000001586 0.000006371 45 1 0.000000450 -0.000002966 -0.000002511 46 1 -0.000000294 0.000001592 -0.000000432 47 1 0.000000252 -0.000001758 -0.000002044 48 1 -0.000000489 0.000002822 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 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= -3.46D-11 DEPred=-4.36D-11 R= 7.92D-01 Trust test= 7.92D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00310 0.00357 0.00516 0.00590 Eigenvalues --- 0.00840 0.00931 0.01192 0.01421 0.01487 Eigenvalues --- 0.01733 0.01854 0.01937 0.02084 0.02103 Eigenvalues --- 0.02151 0.02162 0.02170 0.02195 0.02206 Eigenvalues --- 0.02213 0.02217 0.02219 0.02236 0.02253 Eigenvalues --- 0.02263 0.02277 0.02289 0.02320 0.02475 Eigenvalues --- 0.02511 0.02609 0.02742 0.03361 0.03904 Eigenvalues --- 0.04936 0.05168 0.05307 0.05567 0.05613 Eigenvalues --- 0.05687 0.05987 0.06500 0.06549 0.07012 Eigenvalues --- 0.07620 0.08229 0.08419 0.09316 0.12407 Eigenvalues --- 0.14508 0.15218 0.15619 0.15956 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16027 0.16079 0.16143 0.16379 0.17138 Eigenvalues --- 0.17441 0.19374 0.20225 0.21955 0.22133 Eigenvalues --- 0.22754 0.22851 0.23307 0.23896 0.24033 Eigenvalues --- 0.24200 0.24756 0.24810 0.24984 0.25139 Eigenvalues --- 0.25328 0.25738 0.25841 0.26530 0.27231 Eigenvalues --- 0.28346 0.28976 0.29584 0.30470 0.31868 Eigenvalues --- 0.32381 0.32811 0.33317 0.34511 0.34534 Eigenvalues --- 0.34565 0.34664 0.34839 0.34880 0.35036 Eigenvalues --- 0.35434 0.35488 0.35540 0.35575 0.35646 Eigenvalues --- 0.35712 0.35748 0.36012 0.36062 0.36203 Eigenvalues --- 0.36462 0.40313 0.41494 0.42050 0.42675 Eigenvalues --- 0.43064 0.43517 0.44145 0.45710 0.46240 Eigenvalues --- 0.46602 0.46853 0.47507 0.47723 0.47820 Eigenvalues --- 0.48007 0.48983 0.49742 0.50237 0.52033 Eigenvalues --- 0.52594 0.53627 0.54900 0.56352 0.61125 Eigenvalues --- 0.64965 0.65539 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.87586465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77665 0.22335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 0.00000 1.92557 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 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0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.926407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702638 2.596027 2 9 0 -3.549738 -0.996913 1.767333 3 9 0 -6.992071 -0.956242 -1.398020 4 8 0 -0.814858 0.235591 -1.266433 5 7 0 -2.117988 2.018923 0.700401 6 7 0 1.555444 -1.053180 0.250009 7 7 0 -1.848163 2.725552 -0.421944 8 7 0 -3.657547 3.572043 0.623972 9 7 0 8.632059 0.992279 -1.669882 10 6 0 -1.513918 -0.222740 -0.135142 11 6 0 -0.878891 -1.581463 0.288214 12 6 0 -1.366032 0.817229 1.003261 13 6 0 -2.998720 -0.432975 -0.467661 14 6 0 -0.818773 -2.562060 -0.887482 15 6 0 0.489167 -1.409256 0.897565 16 6 0 -3.943088 -0.804516 0.487837 17 6 0 -3.470895 -0.248773 -1.767166 18 6 0 2.658561 -0.984797 1.075106 19 6 0 -5.286273 -0.986580 0.208989 20 6 0 -4.810134 -0.420916 -2.100103 21 6 0 -3.202403 2.529638 1.300652 22 6 0 2.416982 -1.301280 2.383377 23 6 0 -5.695606 -0.786907 -1.100024 24 6 0 3.953517 -0.574080 0.498796 25 6 0 -2.798454 3.644444 -0.421808 26 6 0 5.151763 -0.726354 1.207603 27 6 0 3.989660 -0.016973 -0.785349 28 6 0 6.357026 -0.323140 0.655842 29 6 0 5.189563 0.387740 -1.348608 30 6 0 6.378880 0.237077 -0.626865 31 6 0 7.624962 0.654466 -1.203874 32 1 0 -1.530685 -1.998296 1.060828 33 1 0 -0.311714 1.081038 1.105855 34 1 0 -1.733443 0.429172 1.952128 35 1 0 -0.159702 -2.178723 -1.667184 36 1 0 -1.814757 -2.714489 -1.309955 37 1 0 -0.436477 -3.527467 -0.547853 38 1 0 -1.011851 1.182589 -1.366735 39 1 0 -2.757874 0.030825 -2.532851 40 1 0 -5.983274 -1.271806 0.986489 41 1 0 -5.164115 -0.275495 -3.113356 42 1 0 -3.611532 2.120423 2.212937 43 1 0 3.101843 -1.308152 3.218276 44 1 0 -2.866353 4.390503 -1.200300 45 1 0 5.152433 -1.174214 2.195064 46 1 0 3.063236 0.096750 -1.335544 47 1 0 7.280169 -0.445809 1.210589 48 1 0 5.209108 0.820766 -2.342242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073553 3.504785 6.083721 2.957508 0.000000 6 N 2.560131 5.326192 8.705482 3.094973 4.809862 7 N 5.960945 4.641664 6.400635 2.825029 1.353436 8 N 7.158810 4.711078 5.976024 4.773513 2.188211 9 N 9.348243 12.812786 15.747510 9.485756 11.056028 10 C 3.851196 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662993 2.939981 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920974 4.117754 6.399133 2.823202 5.019435 15 C 1.745161 4.152021 7.838614 3.014779 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368676 17 C 6.250862 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246783 9.962524 4.363117 5.654923 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133792 4.587296 21 C 5.942310 3.574213 5.813414 4.189624 1.340555 22 C 1.715644 6.006155 10.146344 5.111544 5.867036 23 C 7.497146 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621470 11.115298 5.148689 6.605110 25 C 7.097845 5.186421 6.301248 4.033401 2.089188 26 C 4.705954 8.723681 12.422353 6.530449 7.787367 27 C 4.968840 8.019911 11.038841 4.835144 6.607245 28 C 6.079920 9.991664 13.521004 7.446021 8.792787 29 C 6.287147 9.380924 12.255649 6.006910 7.762699 30 C 6.759632 10.287486 13.446227 7.222112 8.782561 31 C 8.190715 11.680284 14.706792 8.450439 10.020633 32 H 2.775464 2.361883 6.079355 3.304361 4.075889 33 H 3.335194 3.903874 7.419372 2.568207 2.075247 34 H 3.345030 2.316634 6.387178 3.352672 2.059612 35 H 4.387731 4.968393 6.946091 2.533524 5.201978 36 H 4.787805 3.928094 5.468434 3.115232 5.151569 37 H 3.827749 4.632082 7.092941 3.849693 5.928580 38 H 5.213112 4.584047 6.351268 0.972456 2.489186 39 H 6.457840 4.491645 4.493392 2.328316 3.849144 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393328 42 H 5.821958 3.149629 5.825197 4.845616 2.128084 43 H 2.452567 6.815103 11.105006 6.151123 6.682497 44 H 8.044094 6.188547 6.756354 4.634253 3.130033 45 H 4.439710 8.714480 12.666757 7.041169 8.080171 46 H 4.897773 7.386161 10.110485 3.881193 5.889389 47 H 6.780734 10.858203 14.517653 8.492903 9.729366 48 H 7.108157 9.844285 12.366005 6.147191 8.023689 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612382 10.695636 12.765240 0.000000 10 C 3.202960 2.981007 4.424000 10.333080 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350756 1.548989 13 C 4.651894 3.361869 4.203080 11.779291 1.536036 14 C 3.034388 5.406959 6.926063 10.127374 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204497 4.387976 12.884818 2.574380 17 C 5.475413 3.645475 4.511209 12.166805 2.548321 18 C 1.379249 6.026476 7.801380 6.864871 4.410783 19 C 6.842164 5.098883 4.858601 14.183300 3.864265 20 C 6.814937 4.635704 4.969181 13.523119 3.842575 21 C 6.047937 2.199929 1.323503 12.298050 3.533846 22 C 2.314101 6.502051 7.984027 7.766370 4.791467 23 C 7.380461 5.253568 5.111388 14.448952 4.328487 24 C 2.458086 6.737568 8.668004 5.389378 5.515266 25 C 6.440143 1.321899 1.355336 11.800352 4.085012 26 C 3.735949 7.973082 9.819409 4.831777 6.818203 27 C 2.840968 6.460161 8.564286 4.832479 5.545672 28 C 4.873689 8.819369 10.745470 3.509287 7.911225 29 C 4.223582 7.473530 9.607404 3.509909 6.839725 30 C 5.069438 8.597600 10.649716 2.595193 7.921457 31 C 6.470616 9.728355 11.796113 1.159968 9.242878 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962033 2.720161 4.199038 9.365023 2.164533 34 H 3.988904 3.304957 3.917118 10.994529 2.197698 35 H 2.807882 5.334177 7.110248 9.346139 2.829651 36 H 4.068377 5.512144 6.830551 11.090791 2.771192 37 H 3.275122 6.411627 7.883623 10.194380 3.500348 38 H 3.768757 1.993185 4.083150 9.650550 1.934901 39 H 5.246340 3.541901 4.828578 11.462970 2.713067 40 H 7.577762 5.921293 5.385471 15.026322 4.725859 41 H 7.554435 5.219724 5.571437 13.929295 4.711314 42 H 6.373577 3.227732 2.152703 12.893972 3.924777 43 H 3.356631 7.350138 8.731327 7.731064 5.807649 44 H 7.161660 2.101098 2.150310 11.999247 4.923988 45 H 4.090992 8.430020 10.129710 5.633764 7.125685 46 H 2.471792 5.645095 7.815772 5.650269 4.742718 47 H 5.836445 9.800466 11.667086 3.491821 8.899254 48 H 4.855996 7.557832 9.746051 3.492575 7.152571 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839506 4.492046 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410194 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831681 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829585 2.528447 3.456226 6.032828 5.413415 22 C 3.915481 4.550164 6.181602 4.770555 2.436343 23 C 5.075359 5.073684 2.792551 5.194212 6.529096 24 C 4.940782 5.521578 7.020509 5.352437 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171636 26 C 6.159974 6.701198 8.326041 6.588361 4.722529 27 C 5.225222 5.707753 7.007955 5.441408 4.126027 28 C 7.353707 7.814522 9.423604 7.673767 5.972423 29 C 6.586583 6.977934 8.276329 6.709252 5.510736 30 C 7.537883 7.935839 9.402856 7.727179 6.302620 31 C 8.918588 9.259368 10.704539 9.041173 7.719751 32 H 1.093397 2.820923 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754700 39 H 3.753459 3.880689 2.130287 3.631859 4.938103 40 H 5.161222 5.067868 3.424289 5.643456 6.474511 41 H 5.624889 5.706664 3.422490 5.391186 7.023710 42 H 4.987569 2.864246 3.752464 6.271981 5.568175 43 H 4.950375 5.420834 7.181152 5.813843 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021237 45 H 6.338674 6.919293 8.607022 6.861742 4.846111 46 H 4.581850 5.060386 6.146637 4.726524 3.725676 47 H 8.289194 8.740426 10.415002 8.629791 6.866143 48 H 7.053632 7.377321 8.512013 7.063653 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147670 6.837618 4.230607 4.780764 22 C 6.655099 7.280238 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899974 7.769317 1.475714 9.253533 9.142172 25 C 4.683042 4.173643 7.310926 5.294670 4.836391 26 C 9.123623 9.133869 2.510061 10.488926 10.501124 27 C 8.072776 7.528450 2.483908 9.379327 8.906633 28 C 10.312725 10.122476 3.780504 11.670743 11.502619 29 C 9.391449 8.693898 3.763538 10.679795 10.060447 30 C 10.434103 9.927456 4.269713 11.758903 11.304751 31 C 11.781778 11.146801 5.704916 13.091570 12.513643 32 H 2.751930 3.850038 4.310123 3.981664 4.820207 33 H 4.138132 4.472479 3.618170 5.461287 5.724493 34 H 2.923810 4.160708 4.696613 4.203034 5.158416 35 H 4.565804 3.833889 4.109528 5.587751 4.990373 36 H 3.377846 3.005260 5.356391 4.164647 3.854490 37 H 4.558886 4.630794 4.321854 5.527155 5.584713 38 H 3.997521 2.873332 4.912441 5.045680 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411915 4.634014 7.088803 4.058822 5.147559 43 H 7.572319 8.317319 2.212292 8.917383 9.574535 44 H 5.567529 4.712716 8.037164 6.062601 5.266657 45 H 9.261738 9.535066 2.740361 10.627619 10.875139 46 H 7.295586 6.557480 2.672965 8.559994 7.927325 47 H 11.252224 11.157563 4.654903 12.617889 12.535419 48 H 9.716665 8.764535 4.630725 10.951178 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841124 2.537993 9.783000 0.000000 25 C 2.091132 7.715571 5.337634 8.014523 0.000000 26 C 8.966729 3.031834 11.090276 1.400496 9.217636 27 C 7.909639 3.763454 9.720915 1.400251 7.721180 28 C 9.996839 4.411925 12.188686 2.421671 10.036228 29 C 9.057119 4.946484 10.951187 2.421943 8.676030 30 C 10.038533 5.208141 12.127062 2.794186 9.791612 31 C 11.270348 6.619393 13.398726 4.229411 10.871946 32 H 4.832633 4.221260 4.845958 5.693921 5.970424 33 H 3.239209 3.841000 6.110763 4.615206 3.884416 34 H 2.644659 4.517352 5.147156 5.954847 4.136157 35 H 6.343087 4.880190 5.736293 4.917816 6.513314 36 H 6.020108 5.791846 4.338275 6.412949 6.495575 37 H 6.910561 4.657279 5.956006 5.393516 7.551896 38 H 3.705134 5.655957 5.087987 5.587573 3.185211 39 H 4.597545 7.261056 3.369265 7.389151 4.185259 40 H 4.720479 8.515660 2.161347 9.973188 6.024607 41 H 5.585746 9.420156 2.144185 9.811626 5.310998 42 H 1.080328 6.933981 4.875617 8.211491 3.150495 43 H 7.625578 1.079879 9.813997 2.942751 8.520090 44 H 3.135364 8.552940 5.900873 8.604920 1.080400 45 H 9.182689 2.744868 11.344053 2.162148 9.658369 46 H 7.219883 4.025234 8.806454 2.146489 6.912341 47 H 10.897051 5.075220 13.184310 3.404368 10.998797 48 H 9.324400 5.884771 11.092362 3.404938 8.705302 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148838 8.073793 7.527302 8.390852 33 H 5.755571 4.825359 6.829810 6.063753 6.962660 34 H 7.021084 6.359774 8.228123 7.669719 8.514569 35 H 6.211718 4.761092 7.162917 5.941621 7.047794 36 H 7.669628 6.422076 8.738475 7.660667 8.735791 37 H 6.492787 5.654260 7.607119 6.900897 7.786342 38 H 6.947044 5.176105 7.788349 6.252171 7.487610 39 H 8.782180 6.970313 9.663046 8.043107 9.335716 40 H 11.150582 10.206539 12.381127 11.534256 12.557966 41 H 11.193360 9.448705 12.122120 10.523918 11.818887 42 H 9.268775 8.446082 10.381122 9.651221 10.555558 43 H 2.929755 4.299346 4.258231 5.300099 5.283163 44 H 9.811749 8.161063 10.523042 8.996772 10.151558 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312131 0.000000 34 H 9.878808 2.593863 1.778320 0.000000 35 H 8.297145 3.058463 4.282394 4.730454 0.000000 36 H 10.023443 2.492838 4.743554 4.531049 1.775913 37 H 9.105257 2.474573 4.897820 4.856647 1.774434 38 H 8.654477 4.034882 2.571811 3.478964 3.480639 39 H 10.486104 4.305560 4.508529 4.617703 3.518804 40 H 13.917338 4.512080 6.141394 4.678338 6.463627 41 H 12.964236 5.796005 6.571737 6.158344 5.545975 42 H 11.835642 4.756167 3.632458 2.540781 6.741894 43 H 6.623132 5.156665 4.671501 5.291637 5.938291 44 H 11.136682 6.907493 4.774631 5.187816 7.120301 45 H 4.583694 6.828591 6.010776 7.074260 6.644153 46 H 4.597578 5.588911 4.280133 5.824725 3.959179 47 H 2.675653 8.947837 7.744606 9.086291 8.163103 48 H 2.675797 8.059330 6.514337 8.172758 6.186821 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149871 4.689407 2.394782 0.000000 40 H 4.973080 6.181357 6.023020 4.948314 0.000000 41 H 4.518755 6.285514 4.734764 2.494156 4.297952 42 H 6.246242 7.042841 4.522381 5.255251 4.317007 43 H 6.830492 5.623949 6.644441 8.318931 9.355296 44 H 7.183230 8.308083 3.709123 4.560072 6.823415 45 H 7.949801 6.655622 7.499288 9.293990 11.201524 46 H 5.630146 5.099353 4.217387 5.943333 9.439499 47 H 9.706582 8.493254 8.834697 10.723937 13.291028 48 H 7.930847 7.348441 6.307365 8.008317 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463365 7.604949 0.000000 44 H 5.541753 4.166382 9.360441 0.000000 45 H 11.636931 9.362800 2.295609 10.334191 0.000000 46 H 8.425466 7.825567 4.765766 7.322202 4.294797 47 H 13.175193 11.234741 4.715172 11.495835 2.455001 48 H 10.459453 10.012115 6.316029 8.902816 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0274423120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853222107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2293 1676. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000003395 -0.000002251 2 9 0.000000382 -0.000002205 -0.000000366 3 9 -0.000000333 0.000001944 0.000000420 4 8 -0.000000263 0.000001630 0.000000605 5 7 0.000000156 -0.000000860 0.000003198 6 7 -0.000000119 -0.000000407 -0.000001522 7 7 -0.000000016 0.000000473 0.000003940 8 7 0.000000246 -0.000000729 0.000005562 9 7 -0.000000351 0.000001901 -0.000000480 10 6 -0.000000035 0.000000142 0.000000188 11 6 0.000000022 -0.000000340 -0.000001684 12 6 0.000000259 -0.000001312 0.000001439 13 6 -0.000000102 0.000000654 0.000000205 14 6 -0.000000242 0.000001123 -0.000002994 15 6 0.000000335 -0.000001193 -0.000001893 16 6 0.000000071 -0.000000547 -0.000000112 17 6 -0.000000363 0.000002312 0.000000587 18 6 0.000000096 -0.000001515 -0.000001832 19 6 0.000000027 -0.000000151 0.000000006 20 6 -0.000000486 0.000002774 0.000000626 21 6 0.000000416 -0.000001598 0.000004070 22 6 0.000000504 -0.000003162 -0.000001954 23 6 -0.000000228 0.000001528 0.000000361 24 6 0.000000185 -0.000000768 -0.000001466 25 6 -0.000000022 0.000000582 0.000005400 26 6 0.000000343 -0.000001743 -0.000001927 27 6 -0.000000173 0.000000933 -0.000000857 28 6 0.000000132 -0.000001039 -0.000001741 29 6 -0.000000210 0.000001596 -0.000000483 30 6 -0.000000146 0.000000611 -0.000000965 31 6 -0.000000259 0.000001300 -0.000000707 32 1 0.000000197 -0.000001349 -0.000002124 33 1 0.000000263 -0.000001440 0.000001569 34 1 0.000000452 -0.000002481 0.000001034 35 1 -0.000000417 0.000002103 -0.000002637 36 1 -0.000000344 0.000001694 -0.000002971 37 1 -0.000000205 0.000000681 -0.000004318 38 1 -0.000000259 0.000001751 0.000001845 39 1 -0.000000550 0.000003272 0.000000750 40 1 0.000000191 -0.000001136 -0.000000209 41 1 -0.000000680 0.000004089 0.000000883 42 1 0.000000564 -0.000002750 0.000003619 43 1 0.000000693 -0.000004230 -0.000002226 44 1 -0.000000146 0.000001576 0.000006364 45 1 0.000000449 -0.000003008 -0.000002530 46 1 -0.000000303 0.000001617 -0.000000415 47 1 0.000000253 -0.000001794 -0.000002060 48 1 -0.000000497 0.000002864 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001756 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 0.000000051 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= 3.23D-11 DEPred=-2.93D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00319 0.00382 0.00484 0.00628 Eigenvalues --- 0.00842 0.00949 0.01176 0.01423 0.01502 Eigenvalues --- 0.01742 0.01870 0.01939 0.02096 0.02103 Eigenvalues --- 0.02150 0.02161 0.02178 0.02194 0.02206 Eigenvalues --- 0.02213 0.02217 0.02219 0.02240 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02322 0.02470 Eigenvalues --- 0.02510 0.02630 0.02740 0.03450 0.03913 Eigenvalues --- 0.04940 0.05160 0.05329 0.05583 0.05613 Eigenvalues --- 0.05689 0.06031 0.06494 0.06559 0.06953 Eigenvalues --- 0.07633 0.08345 0.08428 0.09318 0.12375 Eigenvalues --- 0.14726 0.15300 0.15651 0.15951 0.15975 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16029 0.16078 0.16141 0.16401 0.17116 Eigenvalues --- 0.17486 0.19420 0.20235 0.21968 0.22268 Eigenvalues --- 0.22794 0.23105 0.23393 0.23923 0.24007 Eigenvalues --- 0.24199 0.24786 0.24857 0.24905 0.25079 Eigenvalues --- 0.25348 0.25759 0.25888 0.26523 0.27367 Eigenvalues --- 0.28322 0.29022 0.29578 0.30428 0.31900 Eigenvalues --- 0.32500 0.32698 0.33529 0.34517 0.34533 Eigenvalues --- 0.34565 0.34650 0.34678 0.34885 0.35086 Eigenvalues --- 0.35409 0.35490 0.35532 0.35583 0.35660 Eigenvalues --- 0.35735 0.35751 0.36006 0.36066 0.36255 Eigenvalues --- 0.36337 0.40417 0.41539 0.42055 0.42685 Eigenvalues --- 0.43087 0.43512 0.44447 0.45849 0.46421 Eigenvalues --- 0.46637 0.46840 0.47476 0.47713 0.47836 Eigenvalues --- 0.47991 0.49138 0.49791 0.50406 0.51945 Eigenvalues --- 0.52584 0.53663 0.54934 0.56369 0.61035 Eigenvalues --- 0.64909 0.65296 1.28650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.32050701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36427 0.63573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 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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=-7.000985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702646 2.596024 2 9 0 -3.549735 -0.996905 1.767336 3 9 0 -6.992075 -0.956236 -1.398012 4 8 0 -0.814858 0.235585 -1.266439 5 7 0 -2.117982 2.018921 0.700396 6 7 0 1.555443 -1.053184 0.250007 7 7 0 -1.848163 2.725547 -0.421953 8 7 0 -3.657536 3.572047 0.623974 9 7 0 8.632056 0.992293 -1.669872 10 6 0 -1.513917 -0.222743 -0.135145 11 6 0 -0.878892 -1.581466 0.288211 12 6 0 -1.366026 0.817228 1.003255 13 6 0 -2.998721 -0.432975 -0.467662 14 6 0 -0.818775 -2.562064 -0.887485 15 6 0 0.489166 -1.409261 0.897562 16 6 0 -3.943088 -0.804511 0.487839 17 6 0 -3.470897 -0.248777 -1.767166 18 6 0 2.658559 -0.984801 1.075105 19 6 0 -5.286274 -0.986573 0.208995 20 6 0 -4.810137 -0.420918 -2.100100 21 6 0 -3.202391 2.529643 1.300654 22 6 0 2.416980 -1.301286 2.383376 23 6 0 -5.695608 -0.786903 -1.100019 24 6 0 3.953515 -0.574081 0.498797 25 6 0 -2.798452 3.644442 -0.421812 26 6 0 5.151761 -0.726355 1.207604 27 6 0 3.989658 -0.016969 -0.785346 28 6 0 6.357023 -0.323138 0.655845 29 6 0 5.189561 0.387747 -1.348603 30 6 0 6.378877 0.237083 -0.626860 31 6 0 7.624959 0.654476 -1.203866 32 1 0 -1.530686 -1.998298 1.060825 33 1 0 -0.311707 1.081035 1.105846 34 1 0 -1.733435 0.429172 1.952124 35 1 0 -0.159703 -2.178729 -1.667186 36 1 0 -1.814759 -2.714491 -1.309958 37 1 0 -0.436481 -3.527472 -0.547855 38 1 0 -1.011853 1.182582 -1.366744 39 1 0 -2.757877 0.030816 -2.532853 40 1 0 -5.983274 -1.271795 0.986497 41 1 0 -5.164119 -0.275499 -3.113353 42 1 0 -3.611514 2.120431 2.212943 43 1 0 3.101841 -1.308158 3.218275 44 1 0 -2.866354 4.390499 -1.200306 45 1 0 5.152430 -1.174219 2.195063 46 1 0 3.063234 0.096754 -1.335542 47 1 0 7.280167 -0.445807 1.210592 48 1 0 5.209106 0.820777 -2.342236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600390 4.266424 6.292515 0.000000 5 N 5.073554 3.504780 6.083720 2.957509 0.000000 6 N 2.560131 5.326189 8.705482 3.094974 4.809858 7 N 5.960949 4.641657 6.400628 2.825028 1.353436 8 N 7.158809 4.711074 5.976028 4.773516 2.188211 9 N 9.348242 12.812780 15.747512 9.485755 11.056014 10 C 3.851197 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108525 6.372226 2.392219 3.829887 12 C 3.662994 2.939980 6.368962 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920974 4.117759 6.399136 2.823201 5.019435 15 C 1.745161 4.152020 7.838613 3.014781 4.311442 16 C 5.233942 1.352351 3.588283 3.734315 3.368673 17 C 6.250861 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246779 9.962523 4.363118 5.654918 19 C 6.542093 2.333259 2.343746 4.864580 4.394604 20 C 7.399411 4.108216 2.353794 4.133792 4.587297 21 C 5.942308 3.574210 5.813420 4.189627 1.340555 22 C 1.715644 6.006150 10.146342 5.111546 5.867033 23 C 7.497144 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621465 11.115298 5.148689 6.605103 25 C 7.097847 5.186414 6.301244 4.033403 2.089188 26 C 4.705954 8.723677 12.422352 6.530449 7.787360 27 C 4.968840 8.019907 11.038842 4.835143 6.607234 28 C 6.079920 9.991658 13.521004 7.446021 8.792778 29 C 6.287147 9.380919 12.255651 6.006909 7.762687 30 C 6.759632 10.287480 13.446228 7.222112 8.782550 31 C 8.190714 11.680278 14.706793 8.450438 10.020620 32 H 2.775463 2.361886 6.079353 3.304361 4.075890 33 H 3.335198 3.903873 7.419372 2.568206 2.075247 34 H 3.345028 2.316633 6.387179 3.352672 2.059612 35 H 4.387730 4.968397 6.946096 2.533524 5.201978 36 H 4.787804 3.928102 5.468438 3.115229 5.151569 37 H 3.827747 4.632087 7.092943 3.849693 5.928580 38 H 5.213116 4.584045 6.351265 0.972456 2.489187 39 H 6.457840 4.491645 4.493392 2.328316 3.849147 40 H 6.948554 2.570484 2.608283 5.836132 5.084402 41 H 8.352196 5.191126 2.597541 4.752723 5.393330 42 H 5.821953 3.149630 5.825210 4.845620 2.128084 43 H 2.452567 6.815099 11.105003 6.151125 6.682494 44 H 8.044097 6.188540 6.756347 4.634255 3.130033 45 H 4.439710 8.714475 12.666756 7.041170 8.080165 46 H 4.897773 7.386156 10.110486 3.881192 5.889378 47 H 6.780734 10.858197 14.517652 8.492903 9.729357 48 H 7.108157 9.844280 12.366007 6.147189 8.023676 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612382 10.695628 12.765224 0.000000 10 C 3.202959 2.981005 4.424002 10.333076 0.000000 11 C 2.491290 4.471485 5.864495 10.045718 1.558402 12 C 3.549761 2.430094 3.603318 10.350744 1.548989 13 C 4.651893 3.361865 4.203083 11.779289 1.536036 14 C 3.034389 5.406957 6.926066 10.127378 2.553754 15 C 1.297330 4.929591 6.487174 8.869376 2.546891 16 C 5.509286 4.204490 4.387976 12.884815 2.574380 17 C 5.475413 3.645472 4.511217 12.166806 2.548321 18 C 1.379249 6.026475 7.801374 6.864871 4.410782 19 C 6.842164 5.098876 4.858602 14.183298 3.864265 20 C 6.814937 4.635699 4.969188 13.523121 3.842575 21 C 6.047932 2.199929 1.323503 12.298032 3.533849 22 C 2.314101 6.502053 7.984022 7.766369 4.791467 23 C 7.380462 5.253562 5.111392 14.448952 4.328487 24 C 2.458086 6.737565 8.667995 5.389378 5.515264 25 C 6.440141 1.321899 1.355336 11.800341 4.085012 26 C 3.735949 7.973081 9.819399 4.831777 6.818201 27 C 2.840968 6.460155 8.564274 4.832479 5.545669 28 C 4.873689 8.819365 10.745459 3.509287 7.911223 29 C 4.223583 7.473523 9.607391 3.509909 6.839722 30 C 5.069439 8.597594 10.649703 2.595193 7.921454 31 C 6.470617 9.728348 11.796098 1.159968 9.242875 32 H 3.327891 4.961263 5.978551 10.939912 2.140846 33 H 2.962026 2.720163 4.199037 9.365008 2.164533 34 H 3.988897 3.304957 3.917117 10.994515 2.197698 35 H 2.807883 5.334176 7.110252 9.346144 2.829652 36 H 4.068378 5.512140 6.830555 11.090795 2.771192 37 H 3.275125 6.411626 7.883625 10.194388 3.500348 38 H 3.768758 1.993185 4.083153 9.650548 1.934901 39 H 5.246341 3.541900 4.828588 11.462972 2.713067 40 H 7.577761 5.921285 5.385469 15.026319 4.725859 41 H 7.554436 5.219721 5.571447 13.929299 4.711314 42 H 6.373570 3.227732 2.152703 12.893950 3.924780 43 H 3.356632 7.350141 8.731321 7.731063 5.807648 44 H 7.161660 2.101098 2.150310 11.999238 4.923987 45 H 4.090992 8.430021 10.129702 5.633764 7.125684 46 H 2.471793 5.645088 7.815761 5.650269 4.742715 47 H 5.836446 9.800464 11.667074 3.491821 8.899252 48 H 4.855997 7.557822 9.746037 3.492575 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839510 4.492045 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672706 4.410188 5.889776 4.293178 2.217647 19 C 4.448055 4.387811 2.448925 4.862405 5.831680 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829587 2.528447 3.456230 6.032831 5.413413 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194214 6.529096 24 C 4.940782 5.521570 7.020508 5.352439 3.585841 25 C 5.612393 3.475025 4.082590 6.531208 6.171636 26 C 6.159974 6.701191 8.326040 6.588363 4.722529 27 C 5.225222 5.707743 7.007954 5.441412 4.126027 28 C 7.353707 7.814513 9.423602 7.673770 5.972423 29 C 6.586583 6.977923 8.276327 6.709256 5.510736 30 C 7.537884 7.935829 9.402854 7.727183 6.302620 31 C 8.918588 9.259357 10.704537 9.041177 7.719751 32 H 1.093397 2.820924 2.634697 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183617 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071139 35 H 2.167379 4.190732 3.542109 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780125 3.754703 39 H 3.753457 3.880690 2.130287 3.631856 4.938103 40 H 5.161223 5.067867 3.424289 5.643461 6.474511 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987571 2.864245 3.752472 6.271986 5.568172 43 H 4.950375 5.420831 7.181151 5.813844 3.495998 44 H 6.467616 4.458131 4.880593 7.254555 7.021238 45 H 6.338674 6.919288 8.607021 6.861743 4.846111 46 H 4.581850 5.060375 6.146635 4.726528 3.725676 47 H 8.289194 8.740417 10.415000 8.629793 6.866143 48 H 7.053632 7.377309 8.512011 7.063658 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147678 6.837611 4.230610 4.780773 22 C 6.655096 7.280238 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899971 7.769318 1.475714 9.253531 9.142172 25 C 4.683037 4.173645 7.310924 5.294665 4.836391 26 C 9.123620 9.133869 2.510061 10.488923 10.501124 27 C 8.072773 7.528451 2.483908 9.379326 8.906634 28 C 10.312722 10.122476 3.780504 11.670741 11.502620 29 C 9.391446 8.693899 3.763538 10.679793 10.060449 30 C 10.434100 9.927457 4.269713 11.758901 11.304753 31 C 11.781775 11.146802 5.704916 13.091568 12.513645 32 H 2.751930 3.850035 4.310123 3.981663 4.820204 33 H 4.138132 4.472480 3.618163 5.461287 5.724493 34 H 2.923811 4.160710 4.696605 4.203034 5.158417 35 H 4.565809 3.833891 4.109528 5.587757 4.990376 36 H 3.377852 3.005259 5.356392 4.164653 3.854490 37 H 4.558889 4.630793 4.321857 5.527159 5.584713 38 H 3.997518 2.873330 4.912443 5.045678 4.187599 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411922 4.634025 7.088791 4.058831 5.147572 43 H 7.572315 8.317319 2.212293 8.917379 9.574534 44 H 5.567523 4.712715 8.037164 6.062594 5.266654 45 H 9.261736 9.535066 2.740361 10.627616 10.875139 46 H 7.295584 6.557481 2.672965 8.559993 7.927326 47 H 11.252221 11.157564 4.654903 12.617886 12.535420 48 H 9.716662 8.764536 4.630725 10.951177 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793625 8.843795 0.000000 24 C 7.841113 2.537993 9.782999 0.000000 25 C 2.091132 7.715571 5.337630 8.014518 0.000000 26 C 8.966718 3.031833 11.090276 1.400496 9.217632 27 C 7.909626 3.763454 9.720915 1.400251 7.721173 28 C 9.996826 4.411925 12.188686 2.421671 10.036222 29 C 9.057104 4.946484 10.951187 2.421943 8.676021 30 C 10.038518 5.208141 12.127062 2.794186 9.791604 31 C 11.270331 6.619393 13.398726 4.229411 10.871936 32 H 4.832635 4.221260 4.845957 5.693921 5.970423 33 H 3.239207 3.840999 6.110763 4.615196 3.884416 34 H 2.644659 4.517345 5.147158 5.954837 4.136157 35 H 6.343090 4.880190 5.736298 4.917818 6.513315 36 H 6.020113 5.791846 4.338278 6.412951 6.495574 37 H 6.910563 4.657280 5.956007 5.393520 7.551897 38 H 3.705137 5.655961 5.087984 5.587574 3.185213 39 H 4.597555 7.261057 3.369265 7.389153 4.185264 40 H 4.720480 8.515657 2.161347 9.973186 6.024600 41 H 5.585756 9.420156 2.144185 9.811627 5.310999 42 H 1.080328 6.933970 4.875629 8.211477 3.150494 43 H 7.625570 1.079879 9.813994 2.942751 8.520090 44 H 3.135364 8.552942 5.900867 8.604918 1.080400 45 H 9.182679 2.744868 11.344052 2.162148 9.658367 46 H 7.219870 4.025234 8.806454 2.146489 6.912333 47 H 10.897037 5.075219 13.184309 3.404368 10.998792 48 H 9.324384 5.884770 11.092363 3.404938 8.705291 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148838 8.073793 7.527302 8.390853 33 H 5.755563 4.825346 6.829800 6.063738 6.962647 34 H 7.021074 6.359762 8.228112 7.669706 8.514557 35 H 6.211719 4.761096 7.162919 5.941626 7.047798 36 H 7.669629 6.422079 8.738477 7.660671 8.735794 37 H 6.492792 5.654267 7.607125 6.900905 7.786349 38 H 6.947046 5.176104 7.788350 6.252169 7.487609 39 H 8.782181 6.970315 9.663047 8.043110 9.335718 40 H 11.150579 10.206537 12.381124 11.534254 12.557963 41 H 11.193361 9.448708 12.122122 10.523922 11.818890 42 H 9.268759 8.446066 10.381104 9.651203 10.555539 43 H 2.929755 4.299345 4.258230 5.300099 5.283162 44 H 9.811748 8.161058 10.523039 8.996765 10.151552 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276919 3.312134 0.000000 34 H 9.878794 2.593865 1.778320 0.000000 35 H 8.297149 3.058463 4.282391 4.730454 0.000000 36 H 10.023447 2.492838 4.743553 4.531050 1.775913 37 H 9.105265 2.474572 4.897819 4.856647 1.774434 38 H 8.654475 4.034882 2.571811 3.478964 3.480638 39 H 10.486107 4.305557 4.508529 4.617704 3.518804 40 H 13.917335 4.512081 6.141394 4.678339 6.463633 41 H 12.964240 5.796001 6.571737 6.158346 5.545978 42 H 11.835622 4.756170 3.632456 2.540780 6.741898 43 H 6.623131 5.156665 4.671500 5.291630 5.938290 44 H 11.136675 6.907492 4.774632 5.187816 7.120302 45 H 4.583694 6.828591 6.010771 7.074251 6.644153 46 H 4.597578 5.588911 4.280118 5.824713 3.959184 47 H 2.675652 8.947837 7.744596 9.086280 8.163105 48 H 2.675797 8.059330 6.514321 8.172745 6.186827 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815209 0.000000 39 H 3.149866 4.689404 2.394781 0.000000 40 H 4.973087 6.181362 6.023017 4.948314 0.000000 41 H 4.518753 6.285513 4.734761 2.494156 4.297952 42 H 6.246250 7.042844 4.522384 5.255262 4.317014 43 H 6.830493 5.623950 6.644446 8.318932 9.355291 44 H 7.183228 8.308083 3.709125 4.560075 6.823406 45 H 7.949802 6.655624 7.499291 9.293991 11.201521 46 H 5.630149 5.099360 4.217384 5.943335 9.439497 47 H 9.706585 8.493259 8.834699 10.723939 13.291025 48 H 7.930851 7.348450 6.307362 8.008320 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043220 0.000000 43 H 10.463365 7.604936 0.000000 44 H 5.541752 4.166382 9.360443 0.000000 45 H 11.636932 9.362786 2.295609 10.334192 0.000000 46 H 8.425469 7.825553 4.765765 7.322196 4.294797 47 H 13.175195 11.234723 4.715172 11.495833 2.455001 48 H 10.459457 10.012097 6.316028 8.902807 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0276693472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855492477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2601 159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000528 -0.000003375 -0.000002232 2 9 0.000000364 -0.000002229 -0.000000407 3 9 -0.000000343 0.000001926 0.000000398 4 8 -0.000000261 0.000001643 0.000000551 5 7 0.000000212 -0.000000873 0.000003159 6 7 0.000000172 -0.000000347 -0.000001584 7 7 0.000000053 0.000000671 0.000004081 8 7 0.000000202 -0.000000767 0.000005421 9 7 -0.000000277 0.000001884 -0.000000541 10 6 -0.000000031 0.000000199 0.000000154 11 6 0.000000032 -0.000000403 -0.000001724 12 6 0.000000239 -0.000001264 0.000001448 13 6 -0.000000117 0.000000635 0.000000237 14 6 -0.000000262 0.000001113 -0.000002984 15 6 0.000000042 -0.000001226 -0.000001735 16 6 0.000000137 -0.000000552 -0.000000018 17 6 -0.000000422 0.000002353 0.000000507 18 6 0.000000347 -0.000001472 -0.000001634 19 6 -0.000000009 -0.000000192 -0.000000017 20 6 -0.000000437 0.000002798 0.000000619 21 6 0.000000312 -0.000001682 0.000004041 22 6 0.000000492 -0.000003128 -0.000002204 23 6 -0.000000227 0.000001518 0.000000377 24 6 0.000000028 -0.000000775 -0.000001497 25 6 0.000000044 0.000000562 0.000005412 26 6 0.000000191 -0.000001681 -0.000001953 27 6 -0.000000161 0.000000834 -0.000000725 28 6 0.000000159 -0.000001020 -0.000001708 29 6 -0.000000272 0.000001544 -0.000000516 30 6 -0.000000059 0.000000617 -0.000001009 31 6 -0.000000357 0.000001298 -0.000000643 32 1 0.000000184 -0.000001354 -0.000002103 33 1 0.000000285 -0.000001442 0.000001569 34 1 0.000000433 -0.000002510 0.000001061 35 1 -0.000000408 0.000002119 -0.000002653 36 1 -0.000000354 0.000001695 -0.000002971 37 1 -0.000000200 0.000000680 -0.000004313 38 1 -0.000000241 0.000001745 0.000001871 39 1 -0.000000544 0.000003303 0.000000770 40 1 0.000000201 -0.000001161 -0.000000202 41 1 -0.000000680 0.000004100 0.000000900 42 1 0.000000511 -0.000002806 0.000003637 43 1 0.000000663 -0.000004248 -0.000002263 44 1 -0.000000135 0.000001585 0.000006389 45 1 0.000000464 -0.000002972 -0.000002510 46 1 -0.000000267 0.000001605 -0.000000433 47 1 0.000000258 -0.000001774 -0.000002044 48 1 -0.000000485 0.000002829 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000055 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= -4.23D-11 DEPred=-7.00D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00318 0.00321 0.00535 0.00609 Eigenvalues --- 0.00846 0.00937 0.01210 0.01412 0.01490 Eigenvalues --- 0.01730 0.01846 0.01946 0.02091 0.02103 Eigenvalues --- 0.02151 0.02161 0.02176 0.02194 0.02206 Eigenvalues --- 0.02212 0.02216 0.02217 0.02234 0.02253 Eigenvalues --- 0.02264 0.02278 0.02289 0.02319 0.02472 Eigenvalues --- 0.02511 0.02630 0.02737 0.03372 0.03900 Eigenvalues --- 0.04934 0.05185 0.05311 0.05580 0.05613 Eigenvalues --- 0.05687 0.05979 0.06503 0.06546 0.07037 Eigenvalues --- 0.07619 0.08277 0.08409 0.09317 0.12426 Eigenvalues --- 0.14535 0.15266 0.15553 0.15941 0.15976 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16074 0.16144 0.16389 0.17115 Eigenvalues --- 0.17415 0.19384 0.20126 0.21958 0.22168 Eigenvalues --- 0.22778 0.22896 0.23281 0.23866 0.23982 Eigenvalues --- 0.24180 0.24747 0.24805 0.24976 0.25147 Eigenvalues --- 0.25353 0.25773 0.25868 0.26508 0.27278 Eigenvalues --- 0.28325 0.29011 0.29596 0.30480 0.31885 Eigenvalues --- 0.32398 0.32882 0.33519 0.34512 0.34532 Eigenvalues --- 0.34567 0.34663 0.34839 0.34892 0.35062 Eigenvalues --- 0.35448 0.35488 0.35540 0.35576 0.35648 Eigenvalues --- 0.35716 0.35744 0.36013 0.36056 0.36211 Eigenvalues --- 0.36482 0.40258 0.41500 0.42058 0.42653 Eigenvalues --- 0.43026 0.43521 0.44161 0.45709 0.46285 Eigenvalues --- 0.46574 0.46837 0.47455 0.47742 0.47843 Eigenvalues --- 0.47999 0.49042 0.49786 0.50184 0.51970 Eigenvalues --- 0.52573 0.53623 0.54906 0.56357 0.61142 Eigenvalues --- 0.64867 0.65561 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.79194320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61189 0.38811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13841 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 -0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92649 0.00000 -0.00000 0.00001 0.00001 -2.92648 D90 0.21675 -0.00000 -0.00000 0.00001 0.00001 0.21675 D91 0.22983 -0.00000 -0.00000 0.00001 0.00001 0.22984 D92 -2.91012 -0.00000 -0.00000 0.00001 0.00001 -2.91011 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 -0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-1.127917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702633 2.596031 2 9 0 -3.549739 -0.996917 1.767332 3 9 0 -6.992068 -0.956246 -1.398026 4 8 0 -0.814856 0.235594 -1.266429 5 7 0 -2.117991 2.018925 0.700402 6 7 0 1.555444 -1.053177 0.250011 7 7 0 -1.848160 2.725556 -0.421941 8 7 0 -3.657556 3.572038 0.623962 9 7 0 8.632059 0.992271 -1.669888 10 6 0 -1.513918 -0.222738 -0.135138 11 6 0 -0.878890 -1.581460 0.288219 12 6 0 -1.366034 0.817232 1.003264 13 6 0 -2.998719 -0.432974 -0.467661 14 6 0 -0.818773 -2.562059 -0.887476 15 6 0 0.489168 -1.409252 0.897569 16 6 0 -3.943088 -0.804518 0.487835 17 6 0 -3.470892 -0.248771 -1.767165 18 6 0 2.658562 -0.984794 1.075107 19 6 0 -5.286273 -0.986585 0.208986 20 6 0 -4.810131 -0.420915 -2.100105 21 6 0 -3.202413 2.529635 1.300645 22 6 0 2.416984 -1.301276 2.383379 23 6 0 -5.695604 -0.786910 -1.100028 24 6 0 3.953518 -0.574079 0.498796 25 6 0 -2.798456 3.644443 -0.421811 26 6 0 5.151766 -0.726365 1.207597 27 6 0 3.989658 -0.016962 -0.785344 28 6 0 6.357029 -0.323153 0.655835 29 6 0 5.189562 0.387749 -1.348605 30 6 0 6.378881 0.237074 -0.626868 31 6 0 7.624962 0.654460 -1.203879 32 1 0 -1.530684 -1.998291 1.060834 33 1 0 -0.311717 1.081041 1.105861 34 1 0 -1.733448 0.429174 1.952131 35 1 0 -0.159702 -2.178724 -1.667178 36 1 0 -1.814757 -2.714489 -1.309948 37 1 0 -0.436476 -3.527466 -0.547845 38 1 0 -1.011848 1.182591 -1.366731 39 1 0 -2.757871 0.030829 -2.532849 40 1 0 -5.983274 -1.271813 0.986485 41 1 0 -5.164111 -0.275493 -3.113358 42 1 0 -3.611547 2.120417 2.212927 43 1 0 3.101847 -1.308147 3.218278 44 1 0 -2.866352 4.390503 -1.200303 45 1 0 5.152437 -1.174234 2.195054 46 1 0 3.063233 0.096770 -1.335535 47 1 0 7.280174 -0.445832 1.210577 48 1 0 5.209105 0.820783 -2.342236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754645 4.676620 0.000000 4 O 4.600386 4.266424 6.292516 0.000000 5 N 5.073555 3.504788 6.083722 2.957508 0.000000 6 N 2.560131 5.326192 8.705481 3.094971 4.809863 7 N 5.960944 4.641669 6.400641 2.825029 1.353436 8 N 7.158814 4.711079 5.976016 4.773509 2.188211 9 N 9.348242 12.812789 15.747508 9.485755 11.056033 10 C 3.851196 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662994 2.939983 6.368962 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920974 4.117748 6.399130 2.823204 5.019435 15 C 1.745161 4.152021 7.838614 3.014777 4.311444 16 C 5.233947 1.352351 3.588283 3.734316 3.368678 17 C 6.250863 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246785 9.962524 4.363115 5.654926 19 C 6.542098 2.333259 2.343746 4.864580 4.394609 20 C 7.399415 4.108215 2.353794 4.133793 4.587295 21 C 5.942315 3.574213 5.813406 4.189621 1.340555 22 C 1.715644 6.006158 10.146346 5.111542 5.867039 23 C 7.497149 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621472 11.115298 5.148687 6.605114 25 C 7.097846 5.186424 6.301248 4.033399 2.089188 26 C 4.705954 8.723686 12.422352 6.530448 7.787376 27 C 4.968840 8.019912 11.038839 4.835140 6.607243 28 C 6.079921 9.991668 13.521004 7.446020 8.792796 29 C 6.287147 9.380924 12.255647 6.006907 7.762698 30 C 6.759632 10.287488 13.446225 7.222111 8.782566 31 C 8.190714 11.680286 14.706790 8.450437 10.020638 32 H 2.775464 2.361880 6.079356 3.304361 4.075888 33 H 3.335193 3.903875 7.419372 2.568207 2.075246 34 H 3.345034 2.316635 6.387177 3.352672 2.059613 35 H 4.387730 4.968388 6.946087 2.533526 5.201979 36 H 4.787804 3.928087 5.468430 3.115234 5.151569 37 H 3.827747 4.632076 7.092938 3.849695 5.928580 38 H 5.213110 4.584048 6.351271 0.972456 2.489185 39 H 6.457842 4.491645 4.493392 2.328317 3.849141 40 H 6.948560 2.570483 2.608283 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752723 5.393326 42 H 5.821965 3.149626 5.825184 4.845612 2.128084 43 H 2.452567 6.815108 11.105008 6.151121 6.682500 44 H 8.044094 6.188552 6.756357 4.634251 3.130034 45 H 4.439711 8.714485 12.666758 7.041169 8.080183 46 H 4.897772 7.386159 10.110482 3.881188 5.889380 47 H 6.780734 10.858208 14.517652 8.492903 9.729378 48 H 7.108157 9.844284 12.366002 6.147187 8.023685 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695637 12.765250 0.000000 10 C 3.202960 2.981008 4.423996 10.333081 0.000000 11 C 2.491290 4.471487 5.864491 10.045717 1.558402 12 C 3.549769 2.430094 3.603318 10.350761 1.548989 13 C 4.651893 3.361873 4.203074 11.779291 1.536036 14 C 3.034388 5.406961 6.926058 10.127372 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509287 4.204502 4.387973 12.884819 2.574380 17 C 5.475412 3.645478 4.511199 12.166803 2.548321 18 C 1.379249 6.026475 7.801385 6.864871 4.410784 19 C 6.842164 5.098890 4.858597 14.183300 3.864265 20 C 6.814935 4.635708 4.969169 13.523116 3.842576 21 C 6.047940 2.199929 1.323503 12.298060 3.533843 22 C 2.314101 6.502050 7.984033 7.766370 4.791468 23 C 7.380461 5.253574 5.111380 14.448950 4.328487 24 C 2.458086 6.737567 8.668010 5.389378 5.515266 25 C 6.440142 1.321899 1.355337 11.800356 4.085010 26 C 3.735948 7.973087 9.819423 4.831777 6.818205 27 C 2.840969 6.460154 8.564284 4.832479 5.545671 28 C 4.873689 8.819373 10.745485 3.509287 7.911227 29 C 4.223583 7.473525 9.607404 3.509909 6.839724 30 C 5.069438 8.597601 10.649724 2.595193 7.921457 31 C 6.470616 9.728356 11.796122 1.159968 9.242879 32 H 3.327891 4.961265 5.978546 10.939911 2.140846 33 H 2.962036 2.720159 4.199040 9.365030 2.164533 34 H 3.988908 3.304957 3.917119 10.994537 2.197698 35 H 2.807881 5.334179 7.110244 9.346137 2.829652 36 H 4.068376 5.512147 6.830544 11.090789 2.771192 37 H 3.275122 6.411629 7.883619 10.194378 3.500348 38 H 3.768754 1.993185 4.083147 9.650548 1.934901 39 H 5.246339 3.541901 4.828566 11.462966 2.713067 40 H 7.577762 5.921300 5.385469 15.026323 4.725859 41 H 7.554433 5.219727 5.571424 13.929291 4.711315 42 H 6.373581 3.227732 2.152703 12.893985 3.924772 43 H 3.356631 7.350137 8.731335 7.731063 5.807649 44 H 7.161658 2.101098 2.150310 11.999248 4.923987 45 H 4.090990 8.430028 10.129729 5.633764 7.125688 46 H 2.471794 5.645082 7.815761 5.650269 4.742715 47 H 5.836444 9.800474 11.667105 3.491821 8.899256 48 H 4.855997 7.557823 9.746046 3.492575 7.152569 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839502 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672706 4.410197 5.889777 4.293175 2.217647 19 C 4.448053 4.387812 2.448925 4.862396 5.831681 20 C 4.744007 4.798511 2.438489 4.688913 6.168097 21 C 4.829582 2.528447 3.456219 6.032823 5.413416 22 C 3.915481 4.550167 6.181604 4.770554 2.436343 23 C 5.075359 5.073685 2.792551 5.194209 6.529097 24 C 4.940782 5.521582 7.020509 5.352436 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159973 6.701207 8.326043 6.588357 4.722529 27 C 5.225223 5.707753 7.007954 5.441412 4.126028 28 C 7.353706 7.814531 9.423605 7.673763 5.972423 29 C 6.586583 6.977936 8.276327 6.709254 5.510736 30 C 7.537883 7.935844 9.402856 7.727178 6.302619 31 C 8.918587 9.259374 10.704538 9.041171 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190734 3.542105 1.090530 2.755185 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780128 3.754698 39 H 3.753461 3.880688 2.130288 3.631862 4.938104 40 H 5.161220 5.067869 3.424289 5.643450 6.474512 41 H 5.624890 5.706664 3.422490 5.391187 7.023710 42 H 4.987565 2.864245 3.752454 6.271974 5.568177 43 H 4.950375 5.420838 7.181154 5.813842 3.495998 44 H 6.467615 4.458131 4.880596 7.254554 7.021235 45 H 6.338672 6.919304 8.607024 6.861734 4.846110 46 H 4.581852 5.060381 6.146634 4.726532 3.725677 47 H 8.289193 8.740436 10.415003 8.629784 6.866143 48 H 7.053633 7.377319 8.512010 7.063657 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147659 6.837625 4.230602 4.780753 22 C 6.655101 7.280239 1.367515 8.010442 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769316 1.475714 9.253533 9.142170 25 C 4.683044 4.173639 7.310927 5.294673 4.836387 26 C 9.123625 9.133868 2.510061 10.488927 10.501123 27 C 8.072775 7.528448 2.483908 9.379326 8.906630 28 C 10.312727 10.122475 3.780504 11.670745 11.502617 29 C 9.391448 8.693895 3.763537 10.679793 10.060444 30 C 10.434103 9.927454 4.269713 11.758903 11.304749 31 C 11.781778 11.146798 5.704915 13.091570 12.513640 32 H 2.751929 3.850040 4.310123 3.981663 4.820209 33 H 4.138133 4.472479 3.618174 5.461288 5.724492 34 H 2.923811 4.160708 4.696619 4.203034 5.158415 35 H 4.565801 3.833888 4.109527 5.587747 4.990371 36 H 3.377840 3.005262 5.356390 4.164641 3.854490 37 H 4.558882 4.630795 4.321853 5.527151 5.584713 38 H 3.997522 2.873333 4.912438 5.045683 4.187603 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411907 4.634001 7.088811 4.058811 5.147544 43 H 7.572322 8.317320 2.212292 8.917386 9.574537 44 H 5.567532 4.712713 8.037163 6.062605 5.266656 45 H 9.261742 9.535065 2.740361 10.627621 10.875138 46 H 7.295583 6.557477 2.672964 8.559991 7.927321 47 H 11.252227 11.157563 4.654903 12.617891 12.535418 48 H 9.716663 8.764531 4.630725 10.951176 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886640 0.000000 23 C 4.793610 8.843799 0.000000 24 C 7.841132 2.537992 9.782999 0.000000 25 C 2.091132 7.715572 5.337634 8.014524 0.000000 26 C 8.966744 3.031834 11.090276 1.400496 9.217644 27 C 7.909639 3.763453 9.720913 1.400251 7.721175 28 C 9.996855 4.411925 12.188686 2.421671 10.036236 29 C 9.057121 4.946484 10.951184 2.421943 8.676026 30 C 10.038542 5.208141 12.127060 2.794186 9.791615 31 C 11.270358 6.619393 13.398724 4.229411 10.871949 32 H 4.832629 4.221260 4.845960 5.693921 5.970422 33 H 3.239211 3.841002 6.110763 4.615211 3.884416 34 H 2.644660 4.517358 5.147156 5.954853 4.136157 35 H 6.343083 4.880189 5.736289 4.917815 6.513312 36 H 6.020101 5.791845 4.338271 6.412948 6.495573 37 H 6.910556 4.657277 5.956003 5.393514 7.551895 38 H 3.705131 5.655954 5.087989 5.587570 3.185209 39 H 4.597535 7.261056 3.369265 7.389149 4.185252 40 H 4.720476 8.515663 2.161347 9.973189 6.024611 41 H 5.585734 9.420157 2.144185 9.811624 5.310993 42 H 1.080328 6.933991 4.875603 8.211502 3.150495 43 H 7.625586 1.079879 9.813999 2.942750 8.520092 44 H 3.135364 8.552939 5.900875 8.604919 1.080400 45 H 9.182708 2.744869 11.344054 2.162148 9.658381 46 H 7.219875 4.025233 8.806451 2.146489 6.912328 47 H 10.897070 5.075221 13.184310 3.404368 10.998810 48 H 9.324397 5.884770 11.092359 3.404938 8.705293 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435226 32 H 6.804004 6.148839 8.073792 7.527302 8.390852 33 H 5.755581 4.825360 6.829821 6.063755 6.962666 34 H 7.021095 6.359776 8.228134 7.669722 8.514576 35 H 6.211713 4.761096 7.162912 5.941624 7.047793 36 H 7.669623 6.422079 8.738471 7.660669 8.735789 37 H 6.492780 5.654265 7.607113 6.900900 7.786340 38 H 6.947044 5.176099 7.788349 6.252166 7.487608 39 H 8.782178 6.970310 9.663043 8.043104 9.335713 40 H 11.150584 10.206538 12.381129 11.534256 12.557966 41 H 11.193358 9.448702 12.122118 10.523914 11.818883 42 H 9.268792 8.446084 10.381140 9.651226 10.555570 43 H 2.929757 4.299344 4.258232 5.300098 5.283162 44 H 9.811755 8.161055 10.523049 8.996765 10.151558 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276940 3.312129 0.000000 34 H 9.878815 2.593861 1.778320 0.000000 35 H 8.297143 3.058463 4.282397 4.730455 0.000000 36 H 10.023441 2.492838 4.743554 4.531047 1.775913 37 H 9.105255 2.474573 4.897820 4.856646 1.774434 38 H 8.654475 4.034882 2.571810 3.478963 3.480641 39 H 10.486101 4.305563 4.508528 4.617702 3.518806 40 H 13.917339 4.512079 6.141395 4.678339 6.463622 41 H 12.964232 5.796007 6.571736 6.158343 5.545974 42 H 11.835655 4.756162 3.632461 2.540782 6.741889 43 H 6.623131 5.156666 4.671503 5.291643 5.938289 44 H 11.136683 6.907492 4.774630 5.187816 7.120300 45 H 4.583693 6.828589 6.010789 7.074273 6.644145 46 H 4.597578 5.588912 4.280127 5.824722 3.959188 47 H 2.675652 8.947836 7.744618 9.086304 8.163096 48 H 2.675797 8.059331 6.514336 8.172758 6.186827 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815212 0.000000 39 H 3.149877 4.689411 2.394783 0.000000 40 H 4.973072 6.181351 6.023023 4.948314 0.000000 41 H 4.518756 6.285516 4.734765 2.494155 4.297952 42 H 6.246232 7.042834 4.522378 5.255238 4.316999 43 H 6.830492 5.623947 6.644438 8.318931 9.355300 44 H 7.183229 8.308082 3.709122 4.560066 6.823421 45 H 7.949793 6.655610 7.499290 9.293989 11.201528 46 H 5.630153 5.099363 4.217377 5.943330 9.439496 47 H 9.706576 8.493244 8.834699 10.723936 13.291031 48 H 7.930851 7.348448 6.307359 8.008313 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043190 0.000000 43 H 10.463366 7.604961 0.000000 44 H 5.541750 4.166382 9.360441 0.000000 45 H 11.636930 9.362823 2.295613 10.334202 0.000000 46 H 8.425463 7.825562 4.765763 7.322186 4.294797 47 H 13.175190 11.234764 4.715174 11.495846 2.455001 48 H 10.459448 10.012115 6.316027 8.902804 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0274622302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853421149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1276 576. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003381 -0.000002260 2 9 0.000000367 -0.000002195 -0.000000368 3 9 -0.000000338 0.000001955 0.000000416 4 8 -0.000000307 0.000001617 0.000000603 5 7 0.000000130 -0.000000899 0.000003132 6 7 0.000000040 -0.000000439 -0.000001476 7 7 -0.000000119 0.000000434 0.000003797 8 7 0.000000398 -0.000000744 0.000005507 9 7 -0.000000454 0.000001880 -0.000000430 10 6 0.000000019 0.000000117 0.000000181 11 6 0.000000027 -0.000000328 -0.000001734 12 6 0.000000294 -0.000001335 0.000001429 13 6 -0.000000108 0.000000669 0.000000187 14 6 -0.000000249 0.000001119 -0.000003009 15 6 0.000000206 -0.000001208 -0.000001823 16 6 0.000000146 -0.000000560 0.000000006 17 6 -0.000000389 0.000002326 0.000000535 18 6 0.000000236 -0.000001401 -0.000001735 19 6 -0.000000045 -0.000000137 -0.000000051 20 6 -0.000000459 0.000002764 0.000000631 21 6 0.000000358 -0.000001482 0.000004139 22 6 0.000000547 -0.000003193 -0.000002134 23 6 -0.000000213 0.000001530 0.000000366 24 6 0.000000092 -0.000000806 -0.000001509 25 6 -0.000000011 0.000000592 0.000005525 26 6 0.000000199 -0.000001681 -0.000001998 27 6 -0.000000170 0.000000840 -0.000000744 28 6 0.000000073 -0.000001051 -0.000001574 29 6 -0.000000385 0.000001513 -0.000000541 30 6 -0.000000217 0.000000602 -0.000000935 31 6 0.000000101 0.000001407 -0.000000875 32 1 0.000000180 -0.000001369 -0.000002092 33 1 0.000000292 -0.000001425 0.000001581 34 1 0.000000417 -0.000002489 0.000001050 35 1 -0.000000414 0.000002113 -0.000002633 36 1 -0.000000360 0.000001687 -0.000002980 37 1 -0.000000194 0.000000680 -0.000004329 38 1 -0.000000264 0.000001771 0.000001848 39 1 -0.000000535 0.000003265 0.000000747 40 1 0.000000201 -0.000001128 -0.000000200 41 1 -0.000000674 0.000004086 0.000000899 42 1 0.000000544 -0.000002759 0.000003653 43 1 0.000000691 -0.000004231 -0.000002235 44 1 -0.000000154 0.000001557 0.000006377 45 1 0.000000455 -0.000002961 -0.000002474 46 1 -0.000000261 0.000001570 -0.000000443 47 1 0.000000286 -0.000001728 -0.000002028 48 1 -0.000000461 0.000002837 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000086 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 3.77D-11 DEPred=-1.13D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00308 0.00377 0.00476 0.00639 Eigenvalues --- 0.00841 0.00944 0.01163 0.01420 0.01502 Eigenvalues --- 0.01743 0.01868 0.01953 0.02094 0.02103 Eigenvalues --- 0.02150 0.02161 0.02174 0.02195 0.02206 Eigenvalues --- 0.02213 0.02217 0.02231 0.02231 0.02252 Eigenvalues --- 0.02264 0.02277 0.02289 0.02323 0.02470 Eigenvalues --- 0.02510 0.02691 0.02779 0.03363 0.03916 Eigenvalues --- 0.04950 0.05134 0.05297 0.05569 0.05614 Eigenvalues --- 0.05687 0.05995 0.06483 0.06530 0.06949 Eigenvalues --- 0.07661 0.08324 0.08440 0.09319 0.12364 Eigenvalues --- 0.14709 0.15263 0.15671 0.15944 0.15963 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16078 0.16132 0.16400 0.17103 Eigenvalues --- 0.17627 0.19408 0.19722 0.21979 0.22213 Eigenvalues --- 0.22810 0.23024 0.23371 0.23937 0.24019 Eigenvalues --- 0.24236 0.24780 0.24846 0.24954 0.25153 Eigenvalues --- 0.25398 0.25771 0.25872 0.26598 0.27281 Eigenvalues --- 0.28354 0.28949 0.29583 0.30485 0.31917 Eigenvalues --- 0.32511 0.32661 0.33418 0.34515 0.34535 Eigenvalues --- 0.34573 0.34641 0.34689 0.34868 0.35064 Eigenvalues --- 0.35431 0.35489 0.35540 0.35580 0.35657 Eigenvalues --- 0.35730 0.35752 0.36020 0.36063 0.36263 Eigenvalues --- 0.36329 0.40472 0.41440 0.42079 0.42676 Eigenvalues --- 0.43046 0.43519 0.44390 0.45869 0.46256 Eigenvalues --- 0.46611 0.46835 0.47474 0.47755 0.47844 Eigenvalues --- 0.48015 0.49089 0.49819 0.50329 0.51974 Eigenvalues --- 0.52562 0.53661 0.54915 0.56370 0.61019 Eigenvalues --- 0.64816 0.65074 1.28689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.62331428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79701736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 0.00000 0.00000 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0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.219527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762546 -1.702655 2.596012 2 9 0 -3.549737 -0.996891 1.767332 3 9 0 -6.992076 -0.956219 -1.398015 4 8 0 -0.814858 0.235592 -1.266444 5 7 0 -2.117976 2.018915 0.700413 6 7 0 1.555443 -1.053192 0.249998 7 7 0 -1.848179 2.725543 -0.421939 8 7 0 -3.657530 3.572044 0.624029 9 7 0 8.632057 0.992293 -1.669867 10 6 0 -1.513916 -0.222743 -0.135152 11 6 0 -0.878892 -1.581470 0.288193 12 6 0 -1.366017 0.817219 1.003256 13 6 0 -2.998720 -0.432970 -0.467667 14 6 0 -0.818774 -2.562059 -0.887509 15 6 0 0.489164 -1.409271 0.897550 16 6 0 -3.943089 -0.804499 0.487835 17 6 0 -3.470896 -0.248776 -1.767172 18 6 0 2.658556 -0.984806 1.075099 19 6 0 -5.286275 -0.986557 0.208992 20 6 0 -4.810136 -0.420912 -2.100106 21 6 0 -3.202371 2.529637 1.300696 22 6 0 2.416972 -1.301290 2.383370 23 6 0 -5.695609 -0.786890 -1.100023 24 6 0 3.953513 -0.574084 0.498795 25 6 0 -2.798466 3.644440 -0.421775 26 6 0 5.151749 -0.726285 1.207635 27 6 0 3.989667 -0.017044 -0.785379 28 6 0 6.357012 -0.323067 0.655878 29 6 0 5.189571 0.387671 -1.348635 30 6 0 6.378877 0.237081 -0.626859 31 6 0 7.624959 0.654475 -1.203863 32 1 0 -1.530690 -1.998307 1.060803 33 1 0 -0.311697 1.081026 1.105838 34 1 0 -1.733416 0.429157 1.952126 35 1 0 -0.159695 -2.178722 -1.667204 36 1 0 -1.814756 -2.714479 -1.309989 37 1 0 -0.436486 -3.527472 -0.547883 38 1 0 -1.011865 1.182586 -1.366750 39 1 0 -2.757875 0.030811 -2.532861 40 1 0 -5.983278 -1.271773 0.986494 41 1 0 -5.164118 -0.275497 -3.113360 42 1 0 -3.611476 2.120422 2.212992 43 1 0 3.101829 -1.308163 3.218273 44 1 0 -2.866383 4.390499 -1.200266 45 1 0 5.152411 -1.174089 2.195121 46 1 0 3.063252 0.096624 -1.335600 47 1 0 7.280147 -0.445679 1.210652 48 1 0 5.209125 0.820643 -2.342293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754632 4.676620 0.000000 4 O 4.600388 4.266424 6.292515 0.000000 5 N 5.073538 3.504760 6.083722 2.957513 0.000000 6 N 2.560131 5.326193 8.705482 3.094977 4.809857 7 N 5.960944 4.641630 6.400607 2.825031 1.353436 8 N 7.158787 4.711043 5.976037 4.773529 2.188211 9 N 9.348244 12.812778 15.747512 9.485755 11.056012 10 C 3.851191 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108536 6.372225 2.392219 3.829886 12 C 3.662979 2.939973 6.368966 2.406990 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117778 6.399140 2.823200 5.019437 15 C 1.745161 4.152024 7.838611 3.014783 4.311439 16 C 5.233937 1.352351 3.588283 3.734316 3.368663 17 C 6.250853 3.613670 3.610466 2.745883 3.614109 18 C 2.534430 6.246778 9.962520 4.363118 5.654909 19 C 6.542087 2.333259 2.343746 4.864579 4.394596 20 C 7.399404 4.108216 2.353794 4.133792 4.587307 21 C 5.942281 3.574187 5.813441 4.189638 1.340555 22 C 1.715644 6.006145 10.146336 5.111543 5.867015 23 C 7.497138 3.587561 1.341006 4.989479 4.890150 24 C 3.981741 7.621464 11.115297 5.148689 6.605095 25 C 7.097836 5.186381 6.301228 4.033412 2.089188 26 C 4.705953 8.723666 12.422350 6.530442 7.787317 27 C 4.968843 8.019916 11.038843 4.835154 6.607270 28 C 6.079920 9.991648 13.521002 7.446015 8.792741 29 C 6.287150 9.380926 12.255652 6.006917 7.762719 30 C 6.759634 10.287478 13.446228 7.222112 8.782546 31 C 8.190716 11.680276 14.706793 8.450437 10.020617 32 H 2.775465 2.361899 6.079348 3.304360 4.075887 33 H 3.335190 3.903872 7.419374 2.568200 2.075247 34 H 3.345002 2.316632 6.387191 3.352671 2.059612 35 H 4.387730 4.968415 6.946108 2.533527 5.201984 36 H 4.787809 3.928126 5.468443 3.115222 5.151570 37 H 3.827756 4.632105 7.092942 3.849694 5.928580 38 H 5.213121 4.584035 6.351251 0.972456 2.489195 39 H 6.457833 4.491645 4.493391 2.328317 3.849167 40 H 6.948550 2.570485 2.608281 5.836132 5.084390 41 H 8.352188 5.191126 2.597542 4.752722 5.393345 42 H 5.821915 3.149614 5.825251 4.845630 2.128083 43 H 2.452565 6.815089 11.104994 6.151121 6.682472 44 H 8.044090 6.188504 6.756319 4.634263 3.130033 45 H 4.439708 8.714458 12.666754 7.041160 8.080096 46 H 4.897777 7.386175 10.110490 3.881216 5.889455 47 H 6.780733 10.858182 14.517649 8.492893 9.729301 48 H 7.108161 9.844293 12.366010 6.147203 8.023735 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979097 2.254853 0.000000 9 N 7.612382 10.695645 12.765227 0.000000 10 C 3.202959 2.981001 4.424007 10.333074 0.000000 11 C 2.491290 4.471484 5.864496 10.045716 1.558402 12 C 3.549755 2.430095 3.603318 10.350735 1.548989 13 C 4.651894 3.361851 4.203090 11.779288 1.536036 14 C 3.034387 5.406956 6.926074 10.127374 2.553755 15 C 1.297330 4.929596 6.487171 8.869376 2.546890 16 C 5.509289 4.204466 4.387963 12.884814 2.574381 17 C 5.475412 3.645467 4.511245 12.166806 2.548320 18 C 1.379249 6.026481 7.801364 6.864872 4.410779 19 C 6.842165 5.098850 4.858591 14.183297 3.864265 20 C 6.814937 4.635690 4.969216 13.523121 3.842576 21 C 6.047927 2.199929 1.323503 12.298023 3.533855 22 C 2.314101 6.502051 7.983999 7.766372 4.791461 23 C 7.380463 5.253542 5.111402 14.448952 4.328487 24 C 2.458086 6.737575 8.667989 5.389378 5.515261 25 C 6.440151 1.321899 1.355337 11.800359 4.085012 26 C 3.735955 7.973057 9.819350 4.831777 6.818190 27 C 2.840961 6.460211 8.564322 4.832479 5.545677 28 C 4.873693 8.819347 10.745415 3.509286 7.911213 29 C 4.223577 7.473576 9.607436 3.509909 6.839728 30 C 5.069438 8.597610 10.649703 2.595193 7.921451 31 C 6.470616 9.728365 11.796099 1.159968 9.242872 32 H 3.327891 4.961258 5.978547 10.939911 2.140845 33 H 2.962019 2.720169 4.199037 9.364995 2.164532 34 H 3.988883 3.304958 3.917116 10.994497 2.197699 35 H 2.807877 5.334181 7.110267 9.346135 2.829656 36 H 4.068375 5.512132 6.830564 11.090787 2.771191 37 H 3.275126 6.411625 7.883630 10.194390 3.500348 38 H 3.768772 1.993190 4.083166 9.650561 1.934899 39 H 5.246339 3.541909 4.828629 11.462973 2.713067 40 H 7.577765 5.921255 5.385447 15.026319 4.725860 41 H 7.554434 5.219716 5.571485 13.929300 4.711314 42 H 6.373557 3.227731 2.152703 12.893927 3.924788 43 H 3.356632 7.350137 8.731291 7.731069 5.807641 44 H 7.161675 2.101097 2.150310 11.999269 4.923986 45 H 4.091003 8.429970 10.129618 5.633762 7.125668 46 H 2.471778 5.645189 7.815856 5.650269 4.742735 47 H 5.836452 9.800426 11.667005 3.491820 8.899237 48 H 4.855988 7.557906 9.746119 3.492575 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532137 3.910753 3.075948 0.000000 15 C 1.507497 2.900022 3.870700 2.495207 0.000000 16 C 3.167466 3.088192 1.393862 3.839523 4.492046 17 C 3.566382 3.638974 1.394844 3.627511 4.912185 18 C 3.672706 4.410175 5.889773 4.293179 2.217647 19 C 4.448058 4.387812 2.448925 4.862416 5.831681 20 C 4.744001 4.798519 2.438490 4.688910 6.168093 21 C 4.829588 2.528447 3.456243 6.032839 5.413405 22 C 3.915480 4.550143 6.181595 4.770559 2.436343 23 C 5.075358 5.073689 2.792552 5.194219 6.529095 24 C 4.940782 5.521558 7.020506 5.352439 3.585841 25 C 5.612393 3.475025 4.082582 6.531211 6.171639 26 C 6.159980 6.701153 8.326033 6.588387 4.722534 27 C 5.225214 5.707763 7.007960 5.441382 4.126023 28 C 7.353712 7.814480 9.423596 7.673788 5.972427 29 C 6.586576 6.977939 8.276332 6.709229 5.510733 30 C 7.537882 7.935819 9.402853 7.727179 6.302620 31 C 8.918586 9.259347 10.704536 9.041172 7.719751 32 H 1.093397 2.820925 2.634694 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183614 2.624184 34 H 2.746179 1.089004 2.863504 4.224626 3.071125 35 H 2.167379 4.190732 3.542119 1.090530 2.755183 36 H 2.171114 4.245629 2.704914 1.092567 3.447440 37 H 2.163716 4.705996 4.018385 1.092479 2.726330 38 H 3.224364 2.424013 2.714031 3.780122 3.754712 39 H 3.753448 3.880699 2.130288 3.631842 4.938098 40 H 5.161229 5.067867 3.424290 5.643477 6.474513 41 H 5.624881 5.706674 3.422490 5.391177 7.023705 42 H 4.987572 2.864243 3.752494 6.271995 5.568157 43 H 4.950374 5.420811 7.181143 5.813848 3.495997 44 H 6.467616 4.458131 4.880581 7.254557 7.021244 45 H 6.338687 6.919231 8.607011 6.861787 4.846120 46 H 4.581835 5.060428 6.146648 4.726469 3.725668 47 H 8.289203 8.740370 10.414991 8.629824 6.866148 48 H 7.053621 7.377343 8.512020 7.063614 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796354 0.000000 19 C 1.383853 2.783010 7.991902 0.000000 20 C 2.756148 1.390698 8.135187 2.424581 0.000000 21 C 3.510821 4.147709 6.837593 4.230614 4.780805 22 C 6.655090 7.280231 1.367515 8.010430 8.550305 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899970 7.769316 1.475714 9.253529 9.142171 25 C 4.683013 4.173653 7.310926 5.294638 4.836393 26 C 9.123613 9.133865 2.510062 10.488917 10.501122 27 C 8.072780 7.528454 2.483908 9.379331 8.906636 28 C 10.312715 10.122473 3.780505 11.670735 11.502618 29 C 9.391452 8.693901 3.763538 10.679797 10.060451 30 C 10.434099 9.927456 4.269714 11.758900 11.304753 31 C 11.781773 11.146801 5.704916 13.091567 12.513645 32 H 2.751934 3.850026 4.310124 3.981663 4.820196 33 H 4.138132 4.472482 3.618150 5.461288 5.724496 34 H 2.923817 4.160721 4.696582 4.203043 5.158431 35 H 4.565825 3.833894 4.109525 5.587772 4.990382 36 H 3.377869 3.005247 5.356392 4.164669 3.854483 37 H 4.558899 4.630783 4.321864 5.527166 5.584705 38 H 3.997507 2.873319 4.912454 5.045664 4.187586 39 H 3.350684 1.082981 6.586849 3.865954 2.145486 40 H 2.151599 3.865393 8.647052 1.082437 3.409886 41 H 3.839188 2.163316 8.901715 3.399787 1.083112 42 H 3.411935 4.634066 7.088762 4.058853 5.147619 43 H 7.572307 8.317311 2.212294 8.917370 9.574526 44 H 5.567494 4.712716 8.037173 6.062559 5.266647 45 H 9.261725 9.535061 2.740363 10.627608 10.875137 46 H 7.295598 6.557488 2.672964 8.560003 7.927330 47 H 11.252211 11.157559 4.654904 12.617878 12.535417 48 H 9.716673 8.764541 4.630725 10.951185 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886596 0.000000 23 C 4.793646 8.843789 0.000000 24 C 7.841097 2.537993 9.782999 0.000000 25 C 2.091132 7.715561 5.337616 8.014525 0.000000 26 C 8.966662 3.031829 11.090273 1.400497 9.217600 27 C 7.909660 3.763460 9.720918 1.400251 7.721233 28 C 9.996775 4.411923 12.188683 2.421671 10.036196 29 C 9.057134 4.946490 10.951190 2.421943 8.676080 30 C 10.038506 5.208143 12.127062 2.794186 9.791619 31 C 11.270321 6.619395 13.398726 4.229411 10.871953 32 H 4.832633 4.221261 4.845952 5.693922 5.970417 33 H 3.239204 3.840983 6.110765 4.615182 3.884420 34 H 2.644657 4.517315 5.147170 5.954815 4.136156 35 H 6.343103 4.880189 5.736309 4.917814 6.513327 36 H 6.020125 5.791850 4.338284 6.412949 6.495572 37 H 6.910567 4.657290 5.956007 5.393526 7.551898 38 H 3.705149 5.655967 5.087970 5.587587 3.185223 39 H 4.597593 7.261051 3.369264 7.389151 4.185288 40 H 4.720474 8.515652 2.161346 9.973186 6.024566 41 H 5.585796 9.420149 2.144185 9.811626 5.311011 42 H 1.080327 6.933926 4.875669 8.211449 3.150494 43 H 7.625533 1.079879 9.813986 2.942753 8.520077 44 H 3.135364 8.552938 5.900842 8.604933 1.080400 45 H 9.182591 2.744858 11.344049 2.162149 9.658303 46 H 7.219948 4.025242 8.806461 2.146489 6.912440 47 H 10.896963 5.075215 13.184305 3.404368 10.998743 48 H 9.324446 5.884778 11.092368 3.404938 8.705385 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435225 32 H 6.804013 6.148832 8.073799 7.527296 8.390853 33 H 5.755517 4.825370 6.829760 6.063756 6.962633 34 H 7.021026 6.359773 8.228069 7.669713 8.514538 35 H 6.211740 4.761058 7.162934 5.941591 7.047790 36 H 7.669651 6.422048 8.738494 7.660642 8.735788 37 H 6.492832 5.654232 7.607158 6.900874 7.786351 38 H 6.947042 5.176141 7.788348 6.252202 7.487623 39 H 8.782179 6.970316 9.663045 8.043111 9.335718 40 H 11.150574 10.206543 12.381119 11.534260 12.557963 41 H 11.193361 9.448707 12.122122 10.523921 11.818890 42 H 9.268689 8.446086 10.381040 9.651220 10.555514 43 H 2.929747 4.299357 4.258227 5.300110 5.283168 44 H 9.811724 8.161128 10.523022 8.996835 10.151577 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276906 3.312138 0.000000 34 H 9.878776 2.593864 1.778320 0.000000 35 H 8.297139 3.058463 4.282385 4.730452 0.000000 36 H 10.023439 2.492840 4.743550 4.531054 1.775913 37 H 9.105267 2.474570 4.897817 4.856643 1.774434 38 H 8.654488 4.034881 2.571817 3.478969 3.480640 39 H 10.486107 4.305545 4.508533 4.617715 3.518798 40 H 13.917335 4.512086 6.141395 4.678347 6.463652 41 H 12.964240 5.795991 6.571741 6.158360 5.545979 42 H 11.835598 4.756169 3.632448 2.540776 6.741910 43 H 6.623137 5.156666 4.671484 5.291597 5.938290 44 H 11.136703 6.907485 4.774636 5.187815 7.120314 45 H 4.583692 6.828605 6.010703 7.074182 6.644194 46 H 4.597578 5.588898 4.280181 5.824753 3.959109 47 H 2.675652 8.947846 7.744540 9.086222 8.163133 48 H 2.675797 8.059320 6.514359 8.172770 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979318 4.815210 0.000000 39 H 3.149843 4.689388 2.394775 0.000000 40 H 4.973109 6.181375 6.023004 4.948314 0.000000 41 H 4.518739 6.285500 4.734749 2.494155 4.297952 42 H 6.246269 7.042848 4.522396 5.255305 4.317028 43 H 6.830497 5.623961 6.644452 8.318925 9.355283 44 H 7.183222 8.308084 3.709132 4.560094 6.823362 45 H 7.949844 6.655693 7.499276 9.293988 11.201513 46 H 5.630090 5.099287 4.217448 5.943340 9.439510 47 H 9.706614 8.493310 8.834688 10.723936 13.291017 48 H 7.930803 7.348396 6.307409 8.008323 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043273 0.000000 43 H 10.463357 7.604883 0.000000 44 H 5.541754 4.166382 9.360437 0.000000 45 H 11.636933 9.362683 2.295583 10.334135 0.000000 46 H 8.425468 7.825616 4.765781 7.322313 4.294798 47 H 13.175195 11.234634 4.715163 11.495791 2.455000 48 H 10.459456 10.012145 6.316043 8.902917 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0280046740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9858845762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000002 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 3.22D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000443 -0.000003295 -0.000002328 2 9 0.000000357 -0.000002238 -0.000000310 3 9 -0.000000686 0.000001924 0.000000274 4 8 -0.000000409 0.000001729 0.000000416 5 7 -0.000000396 -0.000000677 0.000003509 6 7 -0.000000258 -0.000000519 -0.000001335 7 7 0.000000043 0.000000651 0.000003960 8 7 0.000000539 -0.000000873 0.000005379 9 7 -0.000000584 0.000001792 -0.000000423 10 6 -0.000000069 0.000000110 0.000000471 11 6 0.000000185 -0.000000446 -0.000001750 12 6 0.000000343 -0.000001376 0.000001119 13 6 -0.000000200 0.000000549 0.000000392 14 6 -0.000000346 0.000001216 -0.000002922 15 6 0.000000300 -0.000001046 -0.000001910 16 6 0.000000703 -0.000000397 -0.000000154 17 6 -0.000000511 0.000002423 0.000000348 18 6 0.000000467 -0.000001273 -0.000001522 19 6 -0.000000698 -0.000000183 -0.000000518 20 6 -0.000000355 0.000002771 0.000000564 21 6 0.000000541 -0.000001981 0.000004100 22 6 0.000000524 -0.000003246 -0.000002130 23 6 0.000000314 0.000001452 0.000000965 24 6 0.000000116 -0.000000909 -0.000001574 25 6 0.000000074 0.000000643 0.000005227 26 6 0.000000202 -0.000001540 -0.000002110 27 6 -0.000000173 0.000000812 -0.000000655 28 6 -0.000000041 -0.000001000 -0.000002012 29 6 -0.000000061 0.000001532 -0.000000322 30 6 -0.000000138 0.000000567 -0.000000907 31 6 0.000000042 0.000001446 -0.000000818 32 1 0.000000201 -0.000001504 -0.000002011 33 1 0.000000317 -0.000001373 0.000001572 34 1 0.000000356 -0.000002456 0.000001029 35 1 -0.000000454 0.000002088 -0.000002603 36 1 -0.000000412 0.000001666 -0.000003022 37 1 -0.000000168 0.000000646 -0.000004369 38 1 -0.000000071 0.000001818 0.000001877 39 1 -0.000000538 0.000003288 0.000000817 40 1 0.000000323 -0.000001147 -0.000000133 41 1 -0.000000684 0.000004094 0.000000935 42 1 0.000000417 -0.000002748 0.000003645 43 1 0.000000717 -0.000004268 -0.000002273 44 1 -0.000000202 0.000001629 0.000006375 45 1 0.000000468 -0.000003063 -0.000002421 46 1 -0.000000318 0.000001646 -0.000000458 47 1 0.000000266 -0.000001798 -0.000002031 48 1 -0.000000488 0.000002864 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000113 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= -2.86D-11 DEPred=-5.22D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00317 0.00361 0.00483 0.00599 Eigenvalues --- 0.00840 0.00941 0.01175 0.01437 0.01501 Eigenvalues --- 0.01739 0.01863 0.01948 0.02097 0.02103 Eigenvalues --- 0.02150 0.02160 0.02178 0.02196 0.02206 Eigenvalues --- 0.02212 0.02217 0.02227 0.02234 0.02252 Eigenvalues --- 0.02264 0.02277 0.02289 0.02323 0.02469 Eigenvalues --- 0.02510 0.02699 0.02774 0.03405 0.03909 Eigenvalues --- 0.04939 0.05142 0.05299 0.05575 0.05613 Eigenvalues --- 0.05689 0.06001 0.06500 0.06545 0.06971 Eigenvalues --- 0.07631 0.08326 0.08400 0.09316 0.12382 Eigenvalues --- 0.14564 0.15210 0.15613 0.15951 0.15963 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16082 0.16139 0.16387 0.17128 Eigenvalues --- 0.17595 0.19446 0.20003 0.21951 0.22233 Eigenvalues --- 0.22769 0.23002 0.23326 0.23899 0.24003 Eigenvalues --- 0.24222 0.24766 0.24804 0.24966 0.25106 Eigenvalues --- 0.25339 0.25804 0.25940 0.26550 0.27344 Eigenvalues --- 0.28337 0.29085 0.29639 0.30451 0.31924 Eigenvalues --- 0.32422 0.32755 0.33762 0.34512 0.34529 Eigenvalues --- 0.34566 0.34654 0.34736 0.34879 0.35046 Eigenvalues --- 0.35428 0.35490 0.35535 0.35581 0.35655 Eigenvalues --- 0.35724 0.35751 0.36014 0.36059 0.36224 Eigenvalues --- 0.36458 0.40334 0.41416 0.42061 0.42655 Eigenvalues --- 0.42990 0.43524 0.44256 0.45737 0.46400 Eigenvalues --- 0.46587 0.46837 0.47460 0.47739 0.47854 Eigenvalues --- 0.48003 0.49088 0.49802 0.50333 0.51970 Eigenvalues --- 0.52565 0.53637 0.54909 0.56395 0.61188 Eigenvalues --- 0.64732 0.65483 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.51224504D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61815 0.38185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.662503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702649 2.596019 2 9 0 -3.549736 -0.996909 1.767332 3 9 0 -6.992076 -0.956230 -1.398015 4 8 0 -0.814859 0.235591 -1.266439 5 7 0 -2.117983 2.018918 0.700405 6 7 0 1.555443 -1.053186 0.250003 7 7 0 -1.848169 2.725547 -0.421943 8 7 0 -3.657534 3.572048 0.623998 9 7 0 8.632057 0.992290 -1.669873 10 6 0 -1.513917 -0.222742 -0.135147 11 6 0 -0.878892 -1.581467 0.288203 12 6 0 -1.366026 0.817224 1.003258 13 6 0 -2.998721 -0.432974 -0.467664 14 6 0 -0.818774 -2.562060 -0.887497 15 6 0 0.489166 -1.409264 0.897557 16 6 0 -3.943088 -0.804511 0.487836 17 6 0 -3.470897 -0.248772 -1.767167 18 6 0 2.658559 -0.984802 1.075102 19 6 0 -5.286275 -0.986572 0.208992 20 6 0 -4.810137 -0.420912 -2.100102 21 6 0 -3.202386 2.529640 1.300672 22 6 0 2.416977 -1.301288 2.383373 23 6 0 -5.695609 -0.786899 -1.100021 24 6 0 3.953515 -0.574083 0.498795 25 6 0 -2.798455 3.644444 -0.421794 26 6 0 5.151756 -0.726316 1.207621 27 6 0 3.989664 -0.017012 -0.785365 28 6 0 6.357018 -0.323100 0.655862 29 6 0 5.189568 0.387703 -1.348622 30 6 0 6.378879 0.237080 -0.626861 31 6 0 7.624961 0.654473 -1.203867 32 1 0 -1.530686 -1.998303 1.060815 33 1 0 -0.311707 1.081031 1.105848 34 1 0 -1.733434 0.429164 1.952126 35 1 0 -0.159701 -2.178721 -1.667195 36 1 0 -1.814758 -2.714485 -1.309971 37 1 0 -0.436479 -3.527469 -0.547871 38 1 0 -1.011856 1.182587 -1.366740 39 1 0 -2.757877 0.030822 -2.532854 40 1 0 -5.983275 -1.271795 0.986493 41 1 0 -5.164120 -0.275491 -3.113355 42 1 0 -3.611505 2.120427 2.212962 43 1 0 3.101837 -1.308162 3.218274 44 1 0 -2.866361 4.390504 -1.200285 45 1 0 5.152421 -1.174146 2.195095 46 1 0 3.063245 0.096681 -1.335574 47 1 0 7.280157 -0.445737 1.210624 48 1 0 5.209117 0.820701 -2.342269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754637 4.676621 0.000000 4 O 4.600388 4.266424 6.292515 0.000000 5 N 5.073548 3.504777 6.083720 2.957510 0.000000 6 N 2.560130 5.326191 8.705483 3.094976 4.809859 7 N 5.960945 4.641652 6.400623 2.825028 1.353436 8 N 7.158801 4.711072 5.976036 4.773520 2.188211 9 N 9.348244 12.812782 15.747513 9.485757 11.056019 10 C 3.851194 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372227 2.392219 3.829887 12 C 3.662988 2.939979 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117762 6.399138 2.823200 5.019436 15 C 1.745161 4.152020 7.838613 3.014781 4.311441 16 C 5.233939 1.352351 3.588283 3.734315 3.368671 17 C 6.250858 3.613670 3.610466 2.745883 3.614099 18 C 2.534430 6.246780 9.962523 4.363119 5.654917 19 C 6.542091 2.333259 2.343746 4.864580 4.394602 20 C 7.399409 4.108216 2.353794 4.133792 4.587298 21 C 5.942299 3.574210 5.813428 4.189631 1.340555 22 C 1.715644 6.006148 10.146341 5.111545 5.867028 23 C 7.497142 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621466 11.115299 5.148691 6.605103 25 C 7.097842 5.186410 6.301242 4.033405 2.089188 26 C 4.705953 8.723672 12.422352 6.530447 7.787342 27 C 4.968842 8.019914 11.038844 4.835151 6.607260 28 C 6.079920 9.991655 13.521005 7.446019 8.792763 29 C 6.287149 9.380925 12.255653 6.006916 7.762711 30 C 6.759633 10.287482 13.446229 7.222114 8.782554 31 C 8.190716 11.680280 14.706794 8.450440 10.020625 32 H 2.775464 2.361889 6.079353 3.304361 4.075890 33 H 3.335193 3.903873 7.419372 2.568205 2.075247 34 H 3.345020 2.316633 6.387180 3.352672 2.059612 35 H 4.387732 4.968400 6.946099 2.533523 5.201978 36 H 4.787806 3.928106 5.468440 3.115227 5.151569 37 H 3.827752 4.632091 7.092944 3.849692 5.928580 38 H 5.213115 4.584043 6.351263 0.972456 2.489188 39 H 6.457838 4.491645 4.493392 2.328316 3.849150 40 H 6.948552 2.570483 2.608283 5.836132 5.084400 41 H 8.352194 5.191126 2.597541 4.752722 5.393332 42 H 5.821942 3.149632 5.825223 4.845624 2.128084 43 H 2.452566 6.815096 11.105001 6.151124 6.682488 44 H 8.044093 6.188535 6.756344 4.634257 3.130033 45 H 4.439709 8.714467 12.666757 7.041166 8.080133 46 H 4.897776 7.386169 10.110489 3.881207 5.889426 47 H 6.780733 10.858191 14.517652 8.492899 9.729332 48 H 7.108159 9.844289 12.366010 6.147199 8.023714 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979097 2.254852 0.000000 9 N 7.612382 10.695637 12.765228 0.000000 10 C 3.202960 2.981004 4.424005 10.333078 0.000000 11 C 2.491290 4.471485 5.864497 10.045717 1.558402 12 C 3.549762 2.430094 3.603318 10.350746 1.548989 13 C 4.651895 3.361861 4.203089 11.779291 1.536036 14 C 3.034388 5.406956 6.926070 10.127375 2.553754 15 C 1.297330 4.929592 6.487173 8.869377 2.546891 16 C 5.509288 4.204485 4.387978 12.884816 2.574380 17 C 5.475414 3.645470 4.511227 12.166808 2.548321 18 C 1.379249 6.026478 7.801372 6.864872 4.410782 19 C 6.842165 5.098870 4.858605 14.183300 3.864265 20 C 6.814938 4.635696 4.969199 13.523122 3.842575 21 C 6.047933 2.199929 1.323503 12.298034 3.533852 22 C 2.314101 6.502051 7.984015 7.766371 4.791465 23 C 7.380463 5.253557 5.111400 14.448954 4.328487 24 C 2.458086 6.737570 8.667995 5.389379 5.515264 25 C 6.440145 1.321899 1.355336 11.800349 4.085013 26 C 3.735952 7.973066 9.819375 4.831777 6.818197 27 C 2.840964 6.460186 8.564303 4.832479 5.545676 28 C 4.873692 8.819354 10.745438 3.509287 7.911220 29 C 4.223580 7.473552 9.607418 3.509909 6.839728 30 C 5.069439 8.597603 10.649706 2.595193 7.921455 31 C 6.470617 9.728357 11.796101 1.159968 9.242876 32 H 3.327891 4.961262 5.978553 10.939911 2.140846 33 H 2.962027 2.720164 4.199035 9.365011 2.164533 34 H 3.988896 3.304957 3.917117 10.994516 2.197698 35 H 2.807882 5.334175 7.110257 9.346140 2.829652 36 H 4.068377 5.512137 6.830561 11.090791 2.771191 37 H 3.275124 6.411625 7.883629 10.194384 3.500348 38 H 3.768762 1.993185 4.083157 9.650552 1.934901 39 H 5.246342 3.541900 4.828600 11.462974 2.713067 40 H 7.577762 5.921278 5.385470 15.026320 4.725859 41 H 7.554437 5.219718 5.571460 13.929300 4.711314 42 H 6.373569 3.227732 2.152703 12.893949 3.924785 43 H 3.356631 7.350139 8.731311 7.731067 5.807646 44 H 7.161665 2.101098 2.150310 11.999250 4.923988 45 H 4.090998 8.429992 10.129660 5.633763 7.125677 46 H 2.471785 5.645143 7.815815 5.650269 4.742729 47 H 5.836449 9.800442 11.667039 3.491821 8.899246 48 H 4.855992 7.557868 9.746084 3.492575 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393861 3.839513 4.492045 17 C 3.566387 3.638968 1.394844 3.627517 4.912188 18 C 3.672707 4.410186 5.889776 4.293178 2.217647 19 C 4.448056 4.387811 2.448925 4.862408 5.831681 20 C 4.744005 4.798513 2.438489 4.688913 6.168096 21 C 4.829589 2.528447 3.456237 6.032835 5.413412 22 C 3.915481 4.550157 6.181599 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194216 6.529096 24 C 4.940782 5.521570 7.020509 5.352439 3.585841 25 C 5.612394 3.475025 4.082591 6.531210 6.171637 26 C 6.159977 6.701176 8.326038 6.588376 4.722532 27 C 5.225218 5.707761 7.007959 5.441395 4.126025 28 C 7.353710 7.814502 9.423600 7.673779 5.972425 29 C 6.586579 6.977939 8.276332 6.709241 5.510734 30 C 7.537883 7.935830 9.402856 7.727180 6.302620 31 C 8.918587 9.259359 10.704539 9.041174 7.719751 32 H 1.093397 2.820925 2.634697 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863497 4.224627 3.071137 35 H 2.167379 4.190731 3.542111 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224363 2.424009 2.714040 3.780124 3.754704 39 H 3.753456 3.880691 2.130287 3.631853 4.938102 40 H 5.161225 5.067866 3.424289 5.643465 6.474511 41 H 5.624887 5.706666 3.422490 5.391185 7.023709 42 H 4.987574 2.864245 3.752481 6.271991 5.568170 43 H 4.950374 5.420826 7.181149 5.813845 3.495998 44 H 6.467617 4.458131 4.880593 7.254556 7.021239 45 H 6.338682 6.919262 8.607017 6.861767 4.846116 46 H 4.581842 5.060411 6.146645 4.726495 3.725672 47 H 8.289199 8.740398 10.414996 8.629810 6.866146 48 H 7.053626 7.377335 8.512018 7.063632 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147688 6.837607 4.230615 4.780783 22 C 6.655094 7.280236 1.367515 8.010435 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769319 1.475714 9.253532 9.142173 25 C 4.683034 4.173648 7.310925 5.294662 4.836393 26 C 9.123617 9.133869 2.510061 10.488922 10.501125 27 C 8.072779 7.528454 2.483908 9.379330 8.906637 28 C 10.312720 10.122476 3.780505 11.670740 11.502620 29 C 9.391451 8.693902 3.763538 10.679797 10.060451 30 C 10.434101 9.927459 4.269714 11.758902 11.304754 31 C 11.781776 11.146803 5.704916 13.091570 12.513646 32 H 2.751931 3.850034 4.310124 3.981664 4.820203 33 H 4.138132 4.472480 3.618162 5.461287 5.724493 34 H 2.923811 4.160711 4.696602 4.203035 5.158419 35 H 4.565812 3.833891 4.109529 5.587760 4.990377 36 H 3.377855 3.005257 5.356393 4.164657 3.854489 37 H 4.558892 4.630791 4.321859 5.527162 5.584712 38 H 3.997517 2.873329 4.912445 5.045676 4.187598 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411931 4.634038 7.088786 4.058841 5.147586 43 H 7.572313 8.317317 2.212293 8.917377 9.574532 44 H 5.567520 4.712717 8.037166 6.062589 5.266655 45 H 9.261731 9.535065 2.740362 10.627613 10.875139 46 H 7.295593 6.557487 2.672965 8.560000 7.927330 47 H 11.252217 11.157563 4.654904 12.617883 12.535420 48 H 9.716670 8.764540 4.630725 10.951183 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886618 0.000000 23 C 4.793633 8.843794 0.000000 24 C 7.841111 2.537993 9.783000 0.000000 25 C 2.091132 7.715566 5.337629 8.014521 0.000000 26 C 8.966694 3.031831 11.090275 1.400496 9.217613 27 C 7.909651 3.763457 9.720918 1.400251 7.721205 28 C 9.996806 4.411924 12.188686 2.421671 10.036207 29 C 9.057127 4.946487 10.951190 2.421943 8.676052 30 C 10.038519 5.208143 12.127063 2.794186 9.791611 31 C 11.270333 6.619395 13.398728 4.229411 10.871944 32 H 4.832638 4.221260 4.845956 5.693921 5.970424 33 H 3.239205 3.840994 6.110762 4.615196 3.884416 34 H 2.644658 4.517339 5.147159 5.954835 4.136157 35 H 6.343094 4.880191 5.736300 4.917817 6.513317 36 H 6.020119 5.791848 4.338280 6.412950 6.495576 37 H 6.910567 4.657283 5.956009 5.393520 7.551898 38 H 3.705140 5.655960 5.087982 5.587577 3.185216 39 H 4.597565 7.261056 3.369265 7.389154 4.185270 40 H 4.720483 8.515655 2.161347 9.973187 6.024595 41 H 5.585767 9.420155 2.144185 9.811628 5.311004 42 H 1.080328 6.933958 4.875643 8.211473 3.150495 43 H 7.625559 1.079879 9.813992 2.942752 8.520085 44 H 3.135364 8.552939 5.900864 8.604923 1.080400 45 H 9.182638 2.744862 11.344052 2.162148 9.658331 46 H 7.219919 4.025239 8.806459 2.146489 6.912391 47 H 10.897004 5.075217 13.184308 3.404368 10.998764 48 H 9.324424 5.884775 11.092367 3.404938 8.705341 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148835 8.073796 7.527299 8.390853 33 H 5.755545 4.825369 6.829786 6.063757 6.962649 34 H 7.021058 6.359778 8.228099 7.669720 8.514557 35 H 6.211733 4.761076 7.162929 5.941607 7.047795 36 H 7.669641 6.422063 8.738487 7.660655 8.735792 37 H 6.492810 5.654243 7.607139 6.900883 7.786346 38 H 6.947039 5.176122 7.788345 6.252185 7.487614 39 H 8.782181 6.970317 9.663048 8.043112 9.335720 40 H 11.150577 10.206541 12.381122 11.534258 12.557964 41 H 11.193363 9.448709 12.122124 10.523923 11.818891 42 H 9.268733 8.446087 10.381081 9.651223 10.555537 43 H 2.929751 4.299352 4.258228 5.300105 5.283166 44 H 9.811730 8.161093 10.523025 8.996799 10.151561 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276922 3.312135 0.000000 34 H 9.878795 2.593865 1.778320 0.000000 35 H 8.297145 3.058463 4.282390 4.730453 0.000000 36 H 10.023443 2.492838 4.743552 4.531051 1.775912 37 H 9.105261 2.474572 4.897819 4.856647 1.774434 38 H 8.654480 4.034882 2.571812 3.478965 3.480638 39 H 10.486108 4.305555 4.508530 4.617706 3.518802 40 H 13.917337 4.512082 6.141394 4.678339 6.463637 41 H 12.964241 5.796000 6.571737 6.158347 5.545978 42 H 11.835620 4.756174 3.632453 2.540780 6.741903 43 H 6.623135 5.156665 4.671495 5.291623 5.938292 44 H 11.136685 6.907492 4.774632 5.187816 7.120304 45 H 4.583693 6.828598 6.010739 7.074223 6.644178 46 H 4.597578 5.588904 4.280163 5.824744 3.959143 47 H 2.675653 8.947842 7.744573 9.086259 8.163122 48 H 2.675797 8.059325 6.514352 8.172768 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815209 0.000000 39 H 3.149862 4.689401 2.394781 0.000000 40 H 4.973092 6.181366 6.023015 4.948314 0.000000 41 H 4.518751 6.285511 4.734760 2.494155 4.297952 42 H 6.246258 7.042849 4.522388 5.255274 4.317023 43 H 6.830494 5.623953 6.644445 8.318930 9.355289 44 H 7.183228 8.308084 3.709127 4.560081 6.823399 45 H 7.949825 6.655660 7.499278 9.293992 11.201517 46 H 5.630118 5.099315 4.217417 5.943339 9.439505 47 H 9.706601 8.493283 8.834689 10.723939 13.291021 48 H 7.930826 7.348415 6.307386 8.008323 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043235 0.000000 43 H 10.463363 7.604922 0.000000 44 H 5.541754 4.166382 9.360440 0.000000 45 H 11.636935 9.362743 2.295594 10.334157 0.000000 46 H 8.425470 7.825596 4.765775 7.322257 4.294798 47 H 13.175197 11.234687 4.715167 11.495805 2.455000 48 H 10.459458 10.012133 6.316037 8.902863 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0275064703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853863883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2977 209. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000583 -0.000003362 -0.000002227 2 9 0.000000361 -0.000002209 -0.000000401 3 9 -0.000000330 0.000001934 0.000000412 4 8 -0.000000249 0.000001622 0.000000588 5 7 0.000000131 -0.000000889 0.000003344 6 7 0.000000108 -0.000000336 -0.000001648 7 7 0.000000079 0.000000576 0.000003911 8 7 0.000000278 -0.000000856 0.000005546 9 7 -0.000000344 0.000001879 -0.000000495 10 6 -0.000000053 0.000000198 0.000000097 11 6 0.000000000 -0.000000395 -0.000001738 12 6 0.000000271 -0.000001329 0.000001443 13 6 -0.000000141 0.000000646 0.000000210 14 6 -0.000000258 0.000001123 -0.000002992 15 6 0.000000105 -0.000001257 -0.000001737 16 6 0.000000108 -0.000000548 -0.000000072 17 6 -0.000000357 0.000002323 0.000000587 18 6 0.000000244 -0.000001494 -0.000001658 19 6 0.000000065 -0.000000171 0.000000069 20 6 -0.000000428 0.000002795 0.000000608 21 6 0.000000279 -0.000001536 0.000003987 22 6 0.000000463 -0.000003148 -0.000002094 23 6 -0.000000301 0.000001520 0.000000324 24 6 0.000000097 -0.000000764 -0.000001482 25 6 -0.000000055 0.000000649 0.000005422 26 6 0.000000226 -0.000001710 -0.000001924 27 6 -0.000000177 0.000000856 -0.000000766 28 6 0.000000136 -0.000001060 -0.000001590 29 6 -0.000000336 0.000001564 -0.000000579 30 6 -0.000000157 0.000000602 -0.000000987 31 6 -0.000000133 0.000001360 -0.000000761 32 1 0.000000202 -0.000001348 -0.000002107 33 1 0.000000295 -0.000001440 0.000001571 34 1 0.000000442 -0.000002493 0.000001053 35 1 -0.000000414 0.000002109 -0.000002642 36 1 -0.000000336 0.000001700 -0.000002958 37 1 -0.000000201 0.000000675 -0.000004306 38 1 -0.000000259 0.000001732 0.000001855 39 1 -0.000000543 0.000003279 0.000000772 40 1 0.000000184 -0.000001142 -0.000000202 41 1 -0.000000690 0.000004082 0.000000886 42 1 0.000000580 -0.000002763 0.000003586 43 1 0.000000659 -0.000004241 -0.000002265 44 1 -0.000000131 0.000001571 0.000006365 45 1 0.000000463 -0.000002944 -0.000002531 46 1 -0.000000271 0.000001577 -0.000000445 47 1 0.000000274 -0.000001743 -0.000002038 48 1 -0.000000471 0.000002809 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 Search for a local minimum. Step number 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= 4.14D-11 DEPred=-2.66D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00316 0.00350 0.00520 0.00602 Eigenvalues --- 0.00843 0.00936 0.01196 0.01429 0.01502 Eigenvalues --- 0.01743 0.01865 0.01946 0.02096 0.02103 Eigenvalues --- 0.02150 0.02162 0.02179 0.02196 0.02207 Eigenvalues --- 0.02213 0.02217 0.02226 0.02234 0.02253 Eigenvalues --- 0.02264 0.02277 0.02289 0.02324 0.02470 Eigenvalues --- 0.02510 0.02678 0.02756 0.03367 0.03914 Eigenvalues --- 0.04941 0.05162 0.05288 0.05571 0.05614 Eigenvalues --- 0.05691 0.05990 0.06477 0.06525 0.06940 Eigenvalues --- 0.07655 0.08326 0.08455 0.09318 0.12383 Eigenvalues --- 0.14606 0.15284 0.15769 0.15950 0.15976 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16028 0.16086 0.16139 0.16408 0.17120 Eigenvalues --- 0.17653 0.19434 0.19885 0.21972 0.22233 Eigenvalues --- 0.22807 0.22958 0.23368 0.23937 0.24076 Eigenvalues --- 0.24266 0.24773 0.24849 0.24986 0.25140 Eigenvalues --- 0.25362 0.25828 0.25932 0.26581 0.27320 Eigenvalues --- 0.28383 0.29010 0.29632 0.30644 0.31944 Eigenvalues --- 0.32509 0.32774 0.33753 0.34516 0.34531 Eigenvalues --- 0.34578 0.34662 0.34791 0.34902 0.35059 Eigenvalues --- 0.35440 0.35489 0.35547 0.35581 0.35653 Eigenvalues --- 0.35726 0.35765 0.36017 0.36057 0.36249 Eigenvalues --- 0.36469 0.40472 0.41438 0.42081 0.42676 Eigenvalues --- 0.43003 0.43526 0.44296 0.45799 0.46381 Eigenvalues --- 0.46688 0.46875 0.47498 0.47753 0.47881 Eigenvalues --- 0.48032 0.49076 0.49848 0.50302 0.52256 Eigenvalues --- 0.52554 0.53647 0.54937 0.56425 0.61209 Eigenvalues --- 0.64803 0.65398 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.36140589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51703 0.48297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 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0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 -0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 0.00000 0.00000 2.08464 A65 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 -0.00000 0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 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0.00000 -0.75685 D7 1.35650 -0.00000 -0.00001 0.00001 0.00000 1.35651 D8 3.03736 0.00000 -0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02817 -0.00000 0.00000 -0.00001 -0.00001 -1.02818 D11 1.05800 0.00000 0.00000 -0.00001 -0.00001 1.05800 D12 3.12130 -0.00000 0.00000 -0.00001 -0.00001 3.12129 D13 1.97291 -0.00000 0.00000 -0.00002 -0.00001 1.97290 D14 -2.22409 0.00000 0.00000 -0.00001 -0.00001 -2.22411 D15 -0.16080 -0.00000 0.00000 -0.00001 -0.00001 -0.16081 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 -0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00164 D79 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92652 -0.00000 -0.00001 -0.00000 -0.00002 -2.92654 D90 0.21671 -0.00000 -0.00001 -0.00000 -0.00002 0.21669 D91 0.22980 -0.00000 -0.00001 -0.00001 -0.00002 0.22978 D92 -2.91015 -0.00000 -0.00001 -0.00001 -0.00002 -2.91017 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 -0.00000 -0.00000 0.00000 0.00000 3.13899 D101 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-1.071769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702637 2.596022 2 9 0 -3.549741 -0.996922 1.767327 3 9 0 -6.992069 -0.956233 -1.398032 4 8 0 -0.814857 0.235603 -1.266428 5 7 0 -2.117993 2.018919 0.700419 6 7 0 1.555445 -1.053182 0.250005 7 7 0 -1.848170 2.725556 -0.421923 8 7 0 -3.657553 3.572038 0.624003 9 7 0 8.632062 0.992265 -1.669890 10 6 0 -1.513918 -0.222737 -0.135141 11 6 0 -0.878890 -1.581462 0.288206 12 6 0 -1.366034 0.817224 1.003269 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818771 -2.562051 -0.887496 15 6 0 0.489168 -1.409257 0.897559 16 6 0 -3.943089 -0.804517 0.487830 17 6 0 -3.470892 -0.248762 -1.767168 18 6 0 2.658562 -0.984797 1.075103 19 6 0 -5.286274 -0.986580 0.208980 20 6 0 -4.810130 -0.420904 -2.100109 21 6 0 -3.202407 2.529629 1.300676 22 6 0 2.416980 -1.301278 2.383375 23 6 0 -5.695604 -0.786900 -1.100033 24 6 0 3.953518 -0.574082 0.498793 25 6 0 -2.798463 3.644446 -0.421778 26 6 0 5.151757 -0.726296 1.207626 27 6 0 3.989670 -0.017038 -0.785378 28 6 0 6.357020 -0.323086 0.655864 29 6 0 5.189574 0.387671 -1.348639 30 6 0 6.378883 0.237067 -0.626871 31 6 0 7.624965 0.654454 -1.203881 32 1 0 -1.530683 -1.998300 1.060818 33 1 0 -0.311716 1.081034 1.105865 34 1 0 -1.733444 0.429160 1.952134 35 1 0 -0.159699 -2.178710 -1.667194 36 1 0 -1.814755 -2.714478 -1.309970 37 1 0 -0.436474 -3.527461 -0.547872 38 1 0 -1.011852 1.182600 -1.366724 39 1 0 -2.757870 0.030839 -2.532851 40 1 0 -5.983276 -1.271810 0.986478 41 1 0 -5.164110 -0.275477 -3.113362 42 1 0 -3.611533 2.120408 2.212959 43 1 0 3.101839 -1.308152 3.218275 44 1 0 -2.866365 4.390511 -1.200265 45 1 0 5.152421 -1.174105 2.195110 46 1 0 3.063253 0.096641 -1.335594 47 1 0 7.280157 -0.445708 1.210632 48 1 0 5.209126 0.820648 -2.342294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292515 0.000000 5 N 5.073542 3.504781 6.083720 2.957510 0.000000 6 N 2.560130 5.326195 8.705483 3.094975 4.809867 7 N 5.960936 4.641659 6.400630 2.825030 1.353436 8 N 7.158798 4.711073 5.976024 4.773516 2.188211 9 N 9.348245 12.812792 15.747509 9.485758 11.056042 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372227 2.392219 3.829887 12 C 3.662983 2.939981 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117755 6.399134 2.823203 5.019436 15 C 1.745161 4.152023 7.838615 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368673 17 C 6.250859 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246786 9.962524 4.363116 5.654924 19 C 6.542096 2.333259 2.343746 4.864580 4.394604 20 C 7.399411 4.108216 2.353794 4.133792 4.587297 21 C 5.942298 3.574209 5.813416 4.189627 1.340555 22 C 1.715644 6.006155 10.146344 5.111539 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115299 5.148689 6.605116 25 C 7.097835 5.186415 6.301243 4.033403 2.089188 26 C 4.705953 8.723679 12.422353 6.530442 7.787344 27 C 4.968843 8.019925 11.038842 4.835154 6.607288 28 C 6.079921 9.991662 13.521004 7.446016 8.792770 29 C 6.287150 9.380936 12.255650 6.006919 7.762741 30 C 6.759634 10.287491 13.446227 7.222114 8.782573 31 C 8.190717 11.680290 14.706791 8.450440 10.020646 32 H 2.775464 2.361886 6.079357 3.304361 4.075888 33 H 3.335183 3.903874 7.419372 2.568206 2.075247 34 H 3.345019 2.316634 6.387180 3.352672 2.059612 35 H 4.387734 4.968394 6.946091 2.533526 5.201980 36 H 4.787809 3.928095 5.468434 3.115232 5.151569 37 H 3.827757 4.632084 7.092941 3.849694 5.928580 38 H 5.213105 4.584045 6.351267 0.972456 2.489188 39 H 6.457837 4.491645 4.493391 2.328316 3.849147 40 H 6.948558 2.570483 2.608283 5.836132 5.084402 41 H 8.352196 5.191126 2.597541 4.752722 5.393329 42 H 5.821944 3.149627 5.825204 4.845619 2.128084 43 H 2.452566 6.815103 11.105005 6.151118 6.682488 44 H 8.044084 6.188541 6.756347 4.634255 3.130033 45 H 4.439709 8.714471 12.666759 7.041160 8.080125 46 H 4.897777 7.386182 10.110487 3.881215 5.889466 47 H 6.780733 10.858197 14.517652 8.492895 9.729333 48 H 7.108160 9.844302 12.366006 6.147205 8.023753 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695653 12.765259 0.000000 10 C 3.202962 2.981006 4.424001 10.333083 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549770 2.430094 3.603318 10.350766 1.548989 13 C 4.651895 3.361867 4.203081 11.779293 1.536036 14 C 3.034386 5.406960 6.926064 10.127367 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509290 4.204492 4.387973 12.884821 2.574380 17 C 5.475413 3.645474 4.511215 12.166804 2.548321 18 C 1.379249 6.026478 7.801381 6.864872 4.410784 19 C 6.842167 5.098877 4.858598 14.183303 3.864265 20 C 6.814937 4.635701 4.969185 13.523117 3.842575 21 C 6.047942 2.199929 1.323503 12.298065 3.533848 22 C 2.314100 6.502045 7.984018 7.766373 4.791464 23 C 7.380463 5.253563 5.111389 14.448951 4.328487 24 C 2.458086 6.737575 8.668010 5.389379 5.515267 25 C 6.440150 1.321899 1.355336 11.800372 4.085012 26 C 3.735954 7.973061 9.819381 4.831778 6.818198 27 C 2.840962 6.460209 8.564336 4.832479 5.545683 28 C 4.873693 8.819353 10.745449 3.509287 7.911221 29 C 4.223578 7.473577 9.607454 3.509909 6.839736 30 C 5.069438 8.597615 10.649731 2.595193 7.921460 31 C 6.470616 9.728372 11.796130 1.159968 9.242881 32 H 3.327891 4.961263 5.978549 10.939911 2.140846 33 H 2.962038 2.720161 4.199037 9.365035 2.164533 34 H 3.988907 3.304957 3.917118 10.994538 2.197698 35 H 2.807879 5.334179 7.110251 9.346131 2.829652 36 H 4.068375 5.512143 6.830552 11.090783 2.771191 37 H 3.275120 6.411628 7.883624 10.194371 3.500348 38 H 3.768760 1.993186 4.083154 9.650556 1.934901 39 H 5.246340 3.541902 4.828586 11.462967 2.713067 40 H 7.577765 5.921286 5.385466 15.026325 4.725859 41 H 7.554435 5.219722 5.571443 13.929291 4.711314 42 H 6.373581 3.227732 2.152703 12.893985 3.924779 43 H 3.356631 7.350132 8.731316 7.731070 5.807645 44 H 7.161668 2.101098 2.150310 11.999269 4.923988 45 H 4.091001 8.429976 10.129654 5.633763 7.125675 46 H 2.471780 5.645181 7.815858 5.650268 4.742740 47 H 5.836450 9.800434 11.667044 3.491822 8.899246 48 H 4.855989 7.557905 9.746131 3.492574 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839507 4.492047 17 C 3.566389 3.638967 1.394844 3.627517 4.912188 18 C 3.672707 4.410194 5.889777 4.293177 2.217647 19 C 4.448056 4.387812 2.448925 4.862402 5.831683 20 C 4.744006 4.798512 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456228 6.032829 5.413414 22 C 3.915481 4.550158 6.181600 4.770558 2.436343 23 C 5.075360 5.073685 2.792551 5.194212 6.529097 24 C 4.940782 5.521582 7.020510 5.352435 3.585841 25 C 5.612393 3.475025 4.082590 6.531209 6.171636 26 C 6.159979 6.701180 8.326038 6.588379 4.722533 27 C 5.225216 5.707786 7.007962 5.441381 4.126024 28 C 7.353711 7.814510 9.423601 7.673780 5.972426 29 C 6.586577 6.977964 8.276336 6.709227 5.510733 30 C 7.537883 7.935848 9.402858 7.727174 6.302620 31 C 8.918587 9.259377 10.704541 9.041166 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746182 1.089004 2.863497 4.224626 3.071141 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726330 38 H 3.224363 2.424008 2.714042 3.780127 3.754699 39 H 3.753458 3.880690 2.130288 3.631856 4.938101 40 H 5.161224 5.067867 3.424289 5.643457 6.474514 41 H 5.624889 5.706665 3.422490 5.391184 7.023709 42 H 4.987570 2.864245 3.752469 6.271982 5.568174 43 H 4.950374 5.420827 7.181150 5.813846 3.495997 44 H 6.467616 4.458131 4.880594 7.254556 7.021237 45 H 6.338685 6.919258 8.607017 6.861777 4.846119 46 H 4.581838 5.060445 6.146650 4.726473 3.725670 47 H 8.289201 8.740401 10.414996 8.629814 6.866147 48 H 7.053623 7.377366 8.512023 7.063613 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510821 4.147675 6.837618 4.230607 4.780769 22 C 6.655098 7.280236 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769317 1.475714 9.253535 9.142171 25 C 4.683037 4.173644 7.310928 5.294664 4.836390 26 C 9.123621 9.133867 2.510062 10.488925 10.501123 27 C 8.072785 7.528452 2.483908 9.379334 8.906633 28 C 10.312723 10.122473 3.780505 11.670742 11.502617 29 C 9.391457 8.693900 3.763538 10.679801 10.060447 30 C 10.434106 9.927456 4.269714 11.758905 11.304750 31 C 11.781781 11.146800 5.704917 13.091572 12.513641 32 H 2.751933 3.850038 4.310124 3.981666 4.820208 33 H 4.138133 4.472479 3.618170 5.461287 5.724493 34 H 2.923812 4.160711 4.696613 4.203035 5.158418 35 H 4.565805 3.833887 4.109528 5.587752 4.990372 36 H 3.377846 3.005258 5.356391 4.164647 3.854488 37 H 4.558887 4.630793 4.321856 5.527156 5.584712 38 H 3.997519 2.873331 4.912440 5.045679 4.187600 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411918 4.634022 7.088801 4.058825 5.147567 43 H 7.572317 8.317316 2.212293 8.917382 9.574533 44 H 5.567524 4.712715 8.037167 6.062594 5.266655 45 H 9.261733 9.535064 2.740363 10.627617 10.875139 46 H 7.295601 6.557485 2.672965 8.560005 7.927326 47 H 11.252219 11.157560 4.654904 12.617886 12.535417 48 H 9.716677 8.764537 4.630725 10.951187 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793621 8.843796 0.000000 24 C 7.841129 2.537994 9.783001 0.000000 25 C 2.091132 7.715564 5.337629 8.014530 0.000000 26 C 8.966703 3.031831 11.090276 1.400496 9.217611 27 C 7.909684 3.763459 9.720918 1.400251 7.721232 28 C 9.996820 4.411924 12.188685 2.421671 10.036210 29 C 9.057163 4.946489 10.951189 2.421943 8.676082 30 C 10.038545 5.208144 12.127062 2.794186 9.791628 31 C 11.270362 6.619396 13.398726 4.229412 10.871964 32 H 4.832632 4.221261 4.845960 5.693921 5.970423 33 H 3.239208 3.840993 6.110762 4.615211 3.884416 34 H 2.644659 4.517345 5.147158 5.954850 4.136157 35 H 6.343090 4.880192 5.736293 4.917814 6.513317 36 H 6.020109 5.791848 4.338274 6.412947 6.495575 37 H 6.910561 4.657284 5.956006 5.393513 7.551897 38 H 3.705137 5.655951 5.087985 5.587575 3.185214 39 H 4.597553 7.261052 3.369265 7.389150 4.185264 40 H 4.720477 8.515662 2.161347 9.973191 6.024599 41 H 5.585752 9.420154 2.144185 9.811624 5.310999 42 H 1.080328 6.933970 4.875624 8.211494 3.150495 43 H 7.625567 1.079879 9.813995 2.942753 8.520081 44 H 3.135364 8.552933 5.900866 8.604928 1.080400 45 H 9.182636 2.744860 11.344054 2.162149 9.658318 46 H 7.219961 4.025242 8.806459 2.146489 6.912431 47 H 10.897013 5.075216 13.184308 3.404368 10.998760 48 H 9.324469 5.884777 11.092365 3.404938 8.705384 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148833 8.073797 7.527297 8.390852 33 H 5.755549 4.825400 6.829795 6.063789 6.962670 34 H 7.021066 6.359804 8.228110 7.669746 8.514577 35 H 6.211736 4.761060 7.162930 5.941592 7.047788 36 H 7.669644 6.422050 8.738487 7.660643 8.735785 37 H 6.492814 5.654223 7.607139 6.900863 7.786335 38 H 6.947032 5.176130 7.788340 6.252194 7.487615 39 H 8.782177 6.970312 9.663042 8.043106 9.335714 40 H 11.150581 10.206546 12.381127 11.534264 12.557969 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268747 8.446123 10.381101 9.651261 10.555568 43 H 2.929749 4.299356 4.258228 5.300109 5.283168 44 H 9.811725 8.161117 10.523024 8.996827 10.151576 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276944 3.312131 0.000000 34 H 9.878816 2.593862 1.778320 0.000000 35 H 8.297137 3.058463 4.282395 4.730454 0.000000 36 H 10.023436 2.492838 4.743554 4.531048 1.775912 37 H 9.105249 2.474572 4.897820 4.856646 1.774434 38 H 8.654483 4.034882 2.571810 3.478964 3.480640 39 H 10.486102 4.305560 4.508529 4.617705 3.518802 40 H 13.917342 4.512084 6.141394 4.678340 6.463628 41 H 12.964233 5.796005 6.571737 6.158346 5.545974 42 H 11.835654 4.756167 3.632457 2.540781 6.741896 43 H 6.623138 5.156665 4.671493 5.291628 5.938293 44 H 11.136703 6.907492 4.774631 5.187816 7.120304 45 H 4.583693 6.828602 6.010732 7.074223 6.644189 46 H 4.597578 5.588901 4.280207 5.824777 3.959116 47 H 2.675653 8.947843 7.744576 9.086266 8.163127 48 H 2.675797 8.059322 6.514392 8.172800 6.186775 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149869 4.689405 2.394783 0.000000 40 H 4.973081 6.181359 6.023018 4.948314 0.000000 41 H 4.518753 6.285513 4.734763 2.494155 4.297952 42 H 6.246244 7.042841 4.522384 5.255259 4.317009 43 H 6.830495 5.623955 6.644436 8.318927 9.355296 44 H 7.183230 8.308084 3.709126 4.560076 6.823405 45 H 7.949835 6.655673 7.499266 9.293988 11.201522 46 H 5.630098 5.099285 4.217435 5.943335 9.439511 47 H 9.706605 8.493288 8.834680 10.723934 13.291025 48 H 7.930807 7.348388 6.307401 8.008317 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043215 0.000000 43 H 10.463363 7.604936 0.000000 44 H 5.541752 4.166382 9.360434 0.000000 45 H 11.636933 9.362747 2.295587 10.334140 0.000000 46 H 8.425463 7.825639 4.765779 7.322295 4.294798 47 H 13.175192 11.234702 4.715165 11.495797 2.454999 48 H 10.459448 10.012179 6.316042 8.902904 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0272879771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851678838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3341 2933. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000520 -0.000003375 -0.000002280 2 9 0.000000370 -0.000002186 -0.000000372 3 9 -0.000000324 0.000001947 0.000000426 4 8 -0.000000256 0.000001608 0.000000635 5 7 0.000000240 -0.000000841 0.000002987 6 7 0.000000023 -0.000000384 -0.000001547 7 7 -0.000000202 0.000000358 0.000004027 8 7 0.000000188 -0.000000570 0.000005522 9 7 -0.000000277 0.000001939 -0.000000509 10 6 -0.000000042 0.000000168 0.000000220 11 6 0.000000029 -0.000000332 -0.000001741 12 6 0.000000234 -0.000001236 0.000001459 13 6 -0.000000105 0.000000661 0.000000182 14 6 -0.000000235 0.000001123 -0.000002993 15 6 0.000000164 -0.000001260 -0.000001787 16 6 0.000000095 -0.000000568 -0.000000039 17 6 -0.000000366 0.000002314 0.000000587 18 6 0.000000215 -0.000001476 -0.000001724 19 6 0.000000010 -0.000000138 -0.000000021 20 6 -0.000000493 0.000002759 0.000000642 21 6 0.000000531 -0.000001661 0.000004104 22 6 0.000000515 -0.000003173 -0.000002085 23 6 -0.000000218 0.000001532 0.000000354 24 6 0.000000101 -0.000000789 -0.000001497 25 6 0.000000114 0.000000517 0.000005412 26 6 0.000000284 -0.000001777 -0.000001990 27 6 -0.000000158 0.000000957 -0.000000778 28 6 0.000000154 -0.000001034 -0.000001864 29 6 -0.000000170 0.000001622 -0.000000403 30 6 -0.000000012 0.000000658 -0.000001007 31 6 -0.000000500 0.000001206 -0.000000610 32 1 0.000000194 -0.000001351 -0.000002113 33 1 0.000000260 -0.000001452 0.000001577 34 1 0.000000451 -0.000002485 0.000001025 35 1 -0.000000411 0.000002106 -0.000002641 36 1 -0.000000348 0.000001689 -0.000002967 37 1 -0.000000195 0.000000678 -0.000004319 38 1 -0.000000280 0.000001758 0.000001835 39 1 -0.000000552 0.000003258 0.000000740 40 1 0.000000192 -0.000001127 -0.000000208 41 1 -0.000000676 0.000004078 0.000000888 42 1 0.000000526 -0.000002754 0.000003675 43 1 0.000000688 -0.000004228 -0.000002236 44 1 -0.000000170 0.000001583 0.000006364 45 1 0.000000460 -0.000003062 -0.000002520 46 1 -0.000000304 0.000001661 -0.000000405 47 1 0.000000246 -0.000001836 -0.000002074 48 1 -0.000000509 0.000002912 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000116 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= -6.37D-12 DEPred=-1.07D-11 R= 5.94D-01 Trust test= 5.94D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00312 0.00361 0.00496 0.00669 Eigenvalues --- 0.00858 0.00970 0.01161 0.01457 0.01509 Eigenvalues --- 0.01745 0.01878 0.01953 0.02099 0.02103 Eigenvalues --- 0.02150 0.02161 0.02180 0.02198 0.02206 Eigenvalues --- 0.02213 0.02217 0.02224 0.02247 0.02255 Eigenvalues --- 0.02272 0.02281 0.02289 0.02326 0.02470 Eigenvalues --- 0.02510 0.02690 0.02759 0.03541 0.03918 Eigenvalues --- 0.04948 0.05126 0.05320 0.05579 0.05614 Eigenvalues --- 0.05688 0.06057 0.06497 0.06566 0.06979 Eigenvalues --- 0.07643 0.08352 0.08401 0.09322 0.12335 Eigenvalues --- 0.14735 0.15165 0.15511 0.15952 0.15960 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16090 0.16138 0.16398 0.17131 Eigenvalues --- 0.17592 0.19436 0.20254 0.21967 0.22246 Eigenvalues --- 0.22796 0.23130 0.23370 0.23934 0.23943 Eigenvalues --- 0.24263 0.24796 0.24805 0.24962 0.25151 Eigenvalues --- 0.25381 0.25819 0.25937 0.26530 0.27404 Eigenvalues --- 0.28367 0.29117 0.29632 0.30346 0.31932 Eigenvalues --- 0.32535 0.32641 0.33802 0.34509 0.34527 Eigenvalues --- 0.34562 0.34659 0.34717 0.34867 0.35084 Eigenvalues --- 0.35405 0.35490 0.35532 0.35587 0.35665 Eigenvalues --- 0.35747 0.35755 0.36012 0.36057 0.36247 Eigenvalues --- 0.36491 0.40220 0.41435 0.42061 0.42643 Eigenvalues --- 0.43126 0.43510 0.44496 0.45863 0.46263 Eigenvalues --- 0.46574 0.46858 0.47463 0.47749 0.47831 Eigenvalues --- 0.48005 0.49172 0.49867 0.50632 0.51941 Eigenvalues --- 0.52547 0.53642 0.54916 0.56357 0.61074 Eigenvalues --- 0.64487 0.65653 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.90923254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20121 0.79879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 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0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.300165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702652 2.596017 2 9 0 -3.549737 -0.996902 1.767333 3 9 0 -6.992076 -0.956227 -1.398015 4 8 0 -0.814859 0.235590 -1.266440 5 7 0 -2.117981 2.018917 0.700407 6 7 0 1.555443 -1.053188 0.250002 7 7 0 -1.848170 2.725546 -0.421942 8 7 0 -3.657531 3.572048 0.624005 9 7 0 8.632056 0.992294 -1.669871 10 6 0 -1.513917 -0.222743 -0.135148 11 6 0 -0.878892 -1.581469 0.288201 12 6 0 -1.366024 0.817222 1.003257 13 6 0 -2.998721 -0.432973 -0.467664 14 6 0 -0.818775 -2.562060 -0.887499 15 6 0 0.489165 -1.409267 0.897555 16 6 0 -3.943089 -0.804507 0.487836 17 6 0 -3.470897 -0.248774 -1.767169 18 6 0 2.658558 -0.984804 1.075102 19 6 0 -5.286275 -0.986567 0.208992 20 6 0 -4.810137 -0.420913 -2.100103 21 6 0 -3.202382 2.529640 1.300677 22 6 0 2.416976 -1.301291 2.383372 23 6 0 -5.695609 -0.786896 -1.100022 24 6 0 3.953514 -0.574083 0.498795 25 6 0 -2.798456 3.644444 -0.421789 26 6 0 5.151754 -0.726308 1.207624 27 6 0 3.989664 -0.017020 -0.785368 28 6 0 6.357016 -0.323091 0.655866 29 6 0 5.189568 0.387696 -1.348625 30 6 0 6.378878 0.237081 -0.626861 31 6 0 7.624959 0.654476 -1.203866 32 1 0 -1.530687 -1.998305 1.060812 33 1 0 -0.311704 1.081029 1.105846 34 1 0 -1.733429 0.429162 1.952126 35 1 0 -0.159701 -2.178722 -1.667198 36 1 0 -1.814758 -2.714485 -1.309975 37 1 0 -0.436481 -3.527470 -0.547874 38 1 0 -1.011857 1.182587 -1.366742 39 1 0 -2.757876 0.030817 -2.532856 40 1 0 -5.983277 -1.271786 0.986494 41 1 0 -5.164119 -0.275495 -3.113357 42 1 0 -3.611498 2.120427 2.212969 43 1 0 3.101835 -1.308165 3.218273 44 1 0 -2.866363 4.390504 -1.200280 45 1 0 5.152419 -1.174132 2.195102 46 1 0 3.063246 0.096666 -1.335581 47 1 0 7.280154 -0.445721 1.210631 48 1 0 5.209118 0.820687 -2.342274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754636 4.676621 0.000000 4 O 4.600389 4.266424 6.292515 0.000000 5 N 5.073546 3.504772 6.083720 2.957511 0.000000 6 N 2.560130 5.326192 8.705483 3.094976 4.809858 7 N 5.960946 4.641646 6.400620 2.825029 1.353436 8 N 7.158799 4.711064 5.976038 4.773523 2.188211 9 N 9.348244 12.812781 15.747512 9.485755 11.056015 10 C 3.851194 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108530 6.372226 2.392219 3.829887 12 C 3.662987 2.939977 6.368963 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117767 6.399138 2.823200 5.019436 15 C 1.745161 4.152022 7.838613 3.014782 4.311441 16 C 5.233940 1.352351 3.588283 3.734315 3.368669 17 C 6.250857 3.613670 3.610466 2.745883 3.614102 18 C 2.534430 6.246780 9.962523 4.363119 5.654915 19 C 6.542091 2.333259 2.343746 4.864579 4.394600 20 C 7.399408 4.108216 2.353794 4.133792 4.587301 21 C 5.942296 3.574203 5.813432 4.189633 1.340555 22 C 1.715644 6.006149 10.146340 5.111545 5.867026 23 C 7.497141 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621466 11.115299 5.148690 6.605100 25 C 7.097841 5.186403 6.301240 4.033407 2.089188 26 C 4.705953 8.723671 12.422352 6.530445 7.787335 27 C 4.968842 8.019914 11.038843 4.835151 6.607261 28 C 6.079920 9.991653 13.521004 7.446018 8.792756 29 C 6.287149 9.380925 12.255652 6.006915 7.762711 30 C 6.759634 10.287481 13.446228 7.222113 8.782550 31 C 8.190716 11.680279 14.706793 8.450438 10.020621 32 H 2.775464 2.361893 6.079352 3.304361 4.075890 33 H 3.335193 3.903872 7.419373 2.568204 2.075247 34 H 3.345017 2.316631 6.387183 3.352672 2.059612 35 H 4.387731 4.968405 6.946100 2.533524 5.201979 36 H 4.787807 3.928112 5.468440 3.115226 5.151570 37 H 3.827752 4.632097 7.092944 3.849692 5.928580 38 H 5.213116 4.584041 6.351261 0.972456 2.489190 39 H 6.457836 4.491645 4.493392 2.328316 3.849155 40 H 6.948552 2.570484 2.608282 5.836132 5.084396 41 H 8.352193 5.191126 2.597541 4.752722 5.393336 42 H 5.821937 3.149627 5.825230 4.845626 2.128084 43 H 2.452566 6.815095 11.104999 6.151124 6.682485 44 H 8.044093 6.188527 6.756340 4.634259 3.130033 45 H 4.439709 8.714466 12.666757 7.041164 8.080123 46 H 4.897776 7.386170 10.110489 3.881209 5.889432 47 H 6.780733 10.858189 14.517651 8.492897 9.729323 48 H 7.108160 9.844290 12.366009 6.147199 8.023718 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695636 12.765224 0.000000 10 C 3.202960 2.981003 4.424006 10.333076 0.000000 11 C 2.491290 4.471485 5.864498 10.045717 1.558402 12 C 3.549759 2.430094 3.603318 10.350742 1.548989 13 C 4.651894 3.361859 4.203090 11.779289 1.536036 14 C 3.034389 5.406956 6.926071 10.127376 2.553754 15 C 1.297330 4.929593 6.487173 8.869377 2.546891 16 C 5.509288 4.204480 4.387974 12.884815 2.574380 17 C 5.475413 3.645470 4.511233 12.166806 2.548320 18 C 1.379249 6.026478 7.801369 6.864872 4.410781 19 C 6.842165 5.098865 4.858602 14.183299 3.864265 20 C 6.814937 4.635696 4.969206 13.523121 3.842575 21 C 6.047931 2.199929 1.323503 12.298029 3.533853 22 C 2.314101 6.502052 7.984011 7.766372 4.791464 23 C 7.380463 5.253554 5.111402 14.448952 4.328487 24 C 2.458086 6.737570 8.667992 5.389379 5.515263 25 C 6.440146 1.321899 1.355336 11.800348 4.085013 26 C 3.735953 7.973062 9.819367 4.831777 6.818195 27 C 2.840963 6.460190 8.564306 4.832480 5.545676 28 C 4.873692 8.819350 10.745430 3.509287 7.911218 29 C 4.223579 7.473556 9.607420 3.509909 6.839727 30 C 5.069438 8.597602 10.649702 2.595193 7.921454 31 C 6.470616 9.728356 11.796098 1.159968 9.242875 32 H 3.327891 4.961262 5.978553 10.939911 2.140846 33 H 2.962024 2.720165 4.199035 9.365006 2.164533 34 H 3.988892 3.304957 3.917117 10.994511 2.197698 35 H 2.807882 5.334176 7.110259 9.346140 2.829652 36 H 4.068377 5.512137 6.830562 11.090792 2.771191 37 H 3.275125 6.411625 7.883630 10.194386 3.500348 38 H 3.768763 1.993186 4.083159 9.650552 1.934900 39 H 5.246340 3.541904 4.828609 11.462972 2.713067 40 H 7.577763 5.921272 5.385464 15.026320 4.725859 41 H 7.554436 5.219719 5.571469 13.929299 4.711314 42 H 6.373566 3.227732 2.152703 12.893942 3.924786 43 H 3.356631 7.350139 8.731308 7.731068 5.807645 44 H 7.161666 2.101098 2.150310 11.999250 4.923988 45 H 4.090999 8.429985 10.129648 5.633763 7.125675 46 H 2.471783 5.645153 7.815824 5.650269 4.742730 47 H 5.836450 9.800435 11.667028 3.491821 8.899243 48 H 4.855991 7.557875 9.746090 3.492575 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167464 3.088192 1.393861 3.839516 4.492046 17 C 3.566386 3.638969 1.394844 3.627514 4.912187 18 C 3.672707 4.410183 5.889775 4.293179 2.217647 19 C 4.448057 4.387811 2.448925 4.862410 5.831681 20 C 4.744004 4.798514 2.438489 4.688911 6.168095 21 C 4.829589 2.528447 3.456239 6.032836 5.413410 22 C 3.915481 4.550154 6.181598 4.770558 2.436343 23 C 5.075359 5.073686 2.792551 5.194216 6.529096 24 C 4.940782 5.521566 7.020508 5.352439 3.585841 25 C 5.612394 3.475025 4.082589 6.531211 6.171637 26 C 6.159978 6.701170 8.326036 6.588380 4.722532 27 C 5.225217 5.707761 7.007959 5.441392 4.126024 28 C 7.353711 7.814495 9.423599 7.673783 5.972426 29 C 6.586578 6.977938 8.276331 6.709238 5.510734 30 C 7.537883 7.935826 9.402854 7.727181 6.302620 31 C 8.918587 9.259355 10.704537 9.041174 7.719751 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183616 2.624186 34 H 2.746182 1.089004 2.863498 4.224627 3.071134 35 H 2.167379 4.190731 3.542112 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705997 4.018385 1.092479 2.726330 38 H 3.224363 2.424010 2.714038 3.780123 3.754705 39 H 3.753453 3.880694 2.130287 3.631849 4.938101 40 H 5.161226 5.067866 3.424289 5.643469 6.474512 41 H 5.624885 5.706669 3.422490 5.391181 7.023708 42 H 4.987574 2.864245 3.752485 6.271993 5.568167 43 H 4.950374 5.420823 7.181148 5.813846 3.495997 44 H 6.467617 4.458131 4.880591 7.254557 7.021241 45 H 6.338683 6.919254 8.607016 6.861773 4.846117 46 H 4.581840 5.060415 6.146645 4.726488 3.725671 47 H 8.289200 8.740390 10.414995 8.629814 6.866147 48 H 7.053625 7.377336 8.512018 7.063628 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796356 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510825 4.147694 6.837603 4.230614 4.780790 22 C 6.655094 7.280235 1.367515 8.010435 8.550309 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769317 1.475714 9.253531 9.142172 25 C 4.683029 4.173652 7.310925 5.294656 4.836396 26 C 9.123616 9.133868 2.510061 10.488921 10.501124 27 C 8.072779 7.528453 2.483908 9.379330 8.906636 28 C 10.312718 10.122475 3.780505 11.670738 11.502619 29 C 9.391451 8.693901 3.763538 10.679797 10.060450 30 C 10.434100 9.927457 4.269714 11.758901 11.304753 31 C 11.781775 11.146802 5.704916 13.091569 12.513645 32 H 2.751933 3.850032 4.310124 3.981665 4.820201 33 H 4.138132 4.472481 3.618158 5.461287 5.724494 34 H 2.923812 4.160714 4.696597 4.203037 5.158422 35 H 4.565815 3.833890 4.109529 5.587763 4.990376 36 H 3.377859 3.005253 5.356393 4.164660 3.854487 37 H 4.558895 4.630789 4.321860 5.527164 5.584709 38 H 3.997515 2.873328 4.912446 5.045673 4.187596 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411931 4.634046 7.088780 4.058844 5.147595 43 H 7.572312 8.317316 2.212293 8.917376 9.574531 44 H 5.567514 4.712719 8.037167 6.062582 5.266656 45 H 9.261730 9.535064 2.740362 10.627613 10.875139 46 H 7.295594 6.557486 2.672965 8.560001 7.927329 47 H 11.252215 11.157561 4.654904 12.617882 12.535418 48 H 9.716670 8.764539 4.630725 10.951183 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886613 0.000000 23 C 4.793637 8.843793 0.000000 24 C 7.841107 2.537993 9.783000 0.000000 25 C 2.091132 7.715565 5.337628 8.014521 0.000000 26 C 8.966685 3.031831 11.090275 1.400496 9.217608 27 C 7.909652 3.763458 9.720918 1.400251 7.721210 28 C 9.996797 4.411924 12.188685 2.421671 10.036201 29 C 9.057127 4.946488 10.951189 2.421943 8.676056 30 C 10.038514 5.208143 12.127062 2.794186 9.791610 31 C 11.270328 6.619395 13.398727 4.229412 10.871943 32 H 4.832637 4.221260 4.845956 5.693921 5.970423 33 H 3.239205 3.840992 6.110763 4.615192 3.884417 34 H 2.644658 4.517334 5.147161 5.954830 4.136156 35 H 6.343096 4.880191 5.736301 4.917817 6.513319 36 H 6.020120 5.791848 4.338281 6.412951 6.495576 37 H 6.910567 4.657285 5.956009 5.393521 7.551899 38 H 3.705142 5.655961 5.087980 5.587578 3.185218 39 H 4.597573 7.261054 3.369265 7.389152 4.185277 40 H 4.720480 8.515655 2.161347 9.973187 6.024588 41 H 5.585776 9.420153 2.144185 9.811627 5.311009 42 H 1.080327 6.933952 4.875649 8.211467 3.150494 43 H 7.625554 1.079879 9.813991 2.942753 8.520083 44 H 3.135364 8.552939 5.900860 8.604924 1.080400 45 H 9.182626 2.744861 11.344051 2.162148 9.658323 46 H 7.219925 4.025240 8.806459 2.146489 6.912401 47 H 10.896992 5.075217 13.184307 3.404368 10.998755 48 H 9.324428 5.884775 11.092366 3.404938 8.705349 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148834 8.073797 7.527298 8.390853 33 H 5.755537 4.825368 6.829778 6.063756 6.962644 34 H 7.021050 6.359776 8.228091 7.669717 8.514552 35 H 6.211736 4.761072 7.162932 5.941604 7.047795 36 H 7.669645 6.422060 8.738489 7.660653 8.735792 37 H 6.492816 5.654240 7.607145 6.900881 7.786348 38 H 6.947038 5.176125 7.788344 6.252187 7.487614 39 H 8.782180 6.970316 9.663046 8.043111 9.335718 40 H 11.150576 10.206541 12.381121 11.534258 12.557964 41 H 11.193361 9.448708 12.122123 10.523921 11.818890 42 H 9.268722 8.446086 10.381070 9.651221 10.555531 43 H 2.929750 4.299354 4.258228 5.300107 5.283167 44 H 9.811726 8.161099 10.523021 8.996805 10.151562 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276916 3.312136 0.000000 34 H 9.878790 2.593865 1.778320 0.000000 35 H 8.297145 3.058463 4.282389 4.730453 0.000000 36 H 10.023443 2.492838 4.743552 4.531052 1.775912 37 H 9.105263 2.474572 4.897819 4.856646 1.774434 38 H 8.654480 4.034882 2.571812 3.478965 3.480638 39 H 10.486107 4.305552 4.508531 4.617708 3.518798 40 H 13.917336 4.512084 6.141394 4.678341 6.463640 41 H 12.964240 5.795997 6.571739 6.158351 5.545976 42 H 11.835613 4.756173 3.632452 2.540779 6.741905 43 H 6.623136 5.156665 4.671493 5.291617 5.938292 44 H 11.136686 6.907492 4.774633 5.187815 7.120306 45 H 4.583693 6.828600 6.010730 7.074213 6.644183 46 H 4.597578 5.588902 4.280167 5.824746 3.959135 47 H 2.675653 8.947843 7.744563 9.086249 8.163126 48 H 2.675797 8.059323 6.514353 8.172767 6.186792 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815209 0.000000 39 H 3.149856 4.689396 2.394781 0.000000 40 H 4.973097 6.181370 6.023013 4.948314 0.000000 41 H 4.518747 6.285507 4.734759 2.494155 4.297952 42 H 6.246261 7.042850 4.522390 5.255283 4.317023 43 H 6.830495 5.623954 6.644447 8.318929 9.355288 44 H 7.183228 8.308085 3.709129 4.560087 6.823390 45 H 7.949831 6.655669 7.499276 9.293990 11.201517 46 H 5.630111 5.099308 4.217423 5.943338 9.439506 47 H 9.706605 8.493291 8.834686 10.723937 13.291020 48 H 7.930821 7.348411 6.307390 8.008321 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043246 0.000000 43 H 10.463362 7.604914 0.000000 44 H 5.541758 4.166382 9.360440 0.000000 45 H 11.636934 9.362728 2.295591 10.334150 0.000000 46 H 8.425469 7.825600 4.765776 7.322269 4.294798 47 H 13.175195 11.234673 4.715166 11.495798 2.455000 48 H 10.459456 10.012134 6.316039 8.902873 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0276059497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854858659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2229. 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 2229. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003362 -0.000002238 2 9 0.000000363 -0.000002244 -0.000000391 3 9 -0.000000365 0.000001925 0.000000388 4 8 -0.000000275 0.000001622 0.000000551 5 7 0.000000214 -0.000000880 0.000003137 6 7 0.000000002 -0.000000457 -0.000001536 7 7 0.000000139 0.000000750 0.000004232 8 7 0.000000105 -0.000000761 0.000005340 9 7 -0.000000374 0.000001828 -0.000000513 10 6 -0.000000049 0.000000198 0.000000237 11 6 0.000000076 -0.000000402 -0.000001699 12 6 0.000000246 -0.000001233 0.000001426 13 6 -0.000000098 0.000000614 0.000000265 14 6 -0.000000256 0.000001127 -0.000002970 15 6 0.000000182 -0.000001136 -0.000001828 16 6 0.000000164 -0.000000556 -0.000000062 17 6 -0.000000448 0.000002374 0.000000499 18 6 0.000000262 -0.000001444 -0.000001732 19 6 -0.000000063 -0.000000219 -0.000000101 20 6 -0.000000476 0.000002808 0.000000634 21 6 0.000000376 -0.000001770 0.000004000 22 6 0.000000497 -0.000003134 -0.000002101 23 6 -0.000000140 0.000001499 0.000000461 24 6 0.000000079 -0.000000769 -0.000001497 25 6 0.000000044 0.000000539 0.000005395 26 6 0.000000233 -0.000001638 -0.000001954 27 6 -0.000000170 0.000000826 -0.000000750 28 6 0.000000131 -0.000001024 -0.000001671 29 6 -0.000000291 0.000001516 -0.000000545 30 6 -0.000000166 0.000000561 -0.000000943 31 6 -0.000000122 0.000001391 -0.000000745 32 1 0.000000190 -0.000001360 -0.000002112 33 1 0.000000255 -0.000001443 0.000001565 34 1 0.000000441 -0.000002499 0.000001041 35 1 -0.000000414 0.000002111 -0.000002645 36 1 -0.000000363 0.000001687 -0.000002975 37 1 -0.000000200 0.000000682 -0.000004318 38 1 -0.000000225 0.000001767 0.000001861 39 1 -0.000000543 0.000003340 0.000000771 40 1 0.000000219 -0.000001182 -0.000000207 41 1 -0.000000685 0.000004120 0.000000904 42 1 0.000000468 -0.000002827 0.000003630 43 1 0.000000693 -0.000004243 -0.000002231 44 1 -0.000000133 0.000001601 0.000006391 45 1 0.000000457 -0.000002949 -0.000002487 46 1 -0.000000271 0.000001590 -0.000000440 47 1 0.000000261 -0.000001752 -0.000002044 48 1 -0.000000474 0.000002805 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000113 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= 2.32D-11 DEPred=-4.30D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00299 0.00307 0.00564 0.00721 Eigenvalues --- 0.00883 0.00912 0.01241 0.01427 0.01480 Eigenvalues --- 0.01743 0.01855 0.01967 0.02089 0.02103 Eigenvalues --- 0.02151 0.02161 0.02168 0.02194 0.02207 Eigenvalues --- 0.02211 0.02217 0.02221 0.02240 0.02256 Eigenvalues --- 0.02268 0.02282 0.02292 0.02322 0.02472 Eigenvalues --- 0.02512 0.02712 0.02762 0.03344 0.03904 Eigenvalues --- 0.04937 0.05192 0.05286 0.05566 0.05614 Eigenvalues --- 0.05691 0.05987 0.06475 0.06528 0.07165 Eigenvalues --- 0.07615 0.08224 0.08483 0.09317 0.12439 Eigenvalues --- 0.14156 0.15111 0.15662 0.15958 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16087 0.16144 0.16374 0.17124 Eigenvalues --- 0.17414 0.19323 0.20207 0.21864 0.22093 Eigenvalues --- 0.22662 0.22845 0.23293 0.23863 0.24062 Eigenvalues --- 0.24206 0.24727 0.24806 0.25002 0.25251 Eigenvalues --- 0.25385 0.25826 0.26067 0.26531 0.27228 Eigenvalues --- 0.28418 0.29004 0.29643 0.30508 0.31869 Eigenvalues --- 0.32233 0.32902 0.33595 0.34511 0.34530 Eigenvalues --- 0.34576 0.34659 0.34867 0.34968 0.35026 Eigenvalues --- 0.35468 0.35488 0.35551 0.35576 0.35638 Eigenvalues --- 0.35707 0.35758 0.36025 0.36058 0.36188 Eigenvalues --- 0.36546 0.40390 0.41507 0.42075 0.42614 Eigenvalues --- 0.42807 0.43503 0.43999 0.45611 0.46321 Eigenvalues --- 0.46650 0.46886 0.47541 0.47759 0.47905 Eigenvalues --- 0.48014 0.48972 0.49813 0.50279 0.52012 Eigenvalues --- 0.52546 0.53578 0.54976 0.56398 0.61207 Eigenvalues --- 0.64834 0.65411 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.55407447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63520 0.36480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000026 0.000004 NO Predicted change in Energy=-5.356147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762558 -1.702625 2.596031 2 9 0 -3.549744 -0.996932 1.767325 3 9 0 -6.992062 -0.956246 -1.398045 4 8 0 -0.814853 0.235609 -1.266418 5 7 0 -2.117998 2.018924 0.700421 6 7 0 1.555446 -1.053175 0.250010 7 7 0 -1.848163 2.725566 -0.421914 8 7 0 -3.657574 3.572028 0.623979 9 7 0 8.632064 0.992246 -1.669905 10 6 0 -1.513918 -0.222732 -0.135133 11 6 0 -0.878889 -1.581455 0.288218 12 6 0 -1.366041 0.817231 1.003278 13 6 0 -2.998718 -0.432970 -0.467661 14 6 0 -0.818770 -2.562048 -0.887481 15 6 0 0.489169 -1.409248 0.897568 16 6 0 -3.943089 -0.804525 0.487828 17 6 0 -3.470887 -0.248757 -1.767166 18 6 0 2.658564 -0.984791 1.075106 19 6 0 -5.286272 -0.986593 0.208973 20 6 0 -4.810124 -0.420902 -2.100112 21 6 0 -3.202430 2.529622 1.300658 22 6 0 2.416985 -1.301269 2.383379 23 6 0 -5.695599 -0.786908 -1.100041 24 6 0 3.953520 -0.574080 0.498793 25 6 0 -2.798465 3.644447 -0.421786 26 6 0 5.151764 -0.726321 1.207613 27 6 0 3.989667 -0.017013 -0.785369 28 6 0 6.357027 -0.323116 0.655847 29 6 0 5.189571 0.387692 -1.348633 30 6 0 6.378884 0.237060 -0.626878 31 6 0 7.624967 0.654440 -1.203893 32 1 0 -1.530682 -1.998291 1.060831 33 1 0 -0.311724 1.081042 1.105878 34 1 0 -1.733455 0.429166 1.952141 35 1 0 -0.159700 -2.178709 -1.667182 36 1 0 -1.814754 -2.714478 -1.309953 37 1 0 -0.436472 -3.527456 -0.547854 38 1 0 -1.011846 1.182607 -1.366713 39 1 0 -2.757865 0.030852 -2.532845 40 1 0 -5.983276 -1.271830 0.986466 41 1 0 -5.164101 -0.275473 -3.113365 42 1 0 -3.611568 2.120395 2.212934 43 1 0 3.101846 -1.308140 3.218278 44 1 0 -2.866359 4.390512 -1.200273 45 1 0 5.152431 -1.174149 2.195088 46 1 0 3.063246 0.096686 -1.335573 47 1 0 7.280168 -0.445760 1.210603 48 1 0 5.209119 0.820686 -2.342281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447550 0.000000 3 F 8.754648 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073546 3.504792 6.083724 2.957509 0.000000 6 N 2.560131 5.326197 8.705480 3.094970 4.809871 7 N 5.960933 4.641674 6.400647 2.825031 1.353436 8 N 7.158807 4.711079 5.976008 4.773506 2.188211 9 N 9.348244 12.812799 15.747504 9.485755 11.056055 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372226 2.392219 3.829887 12 C 3.662986 2.939985 6.368963 2.406992 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855147 14 C 3.920977 4.117742 6.399126 2.823206 5.019436 15 C 1.745161 4.152024 7.838615 3.014774 4.311445 16 C 5.233949 1.352351 3.588283 3.734316 3.368681 17 C 6.250863 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246791 9.962524 4.363111 5.654931 19 C 6.542102 2.333259 2.343746 4.864580 4.394612 20 C 7.399416 4.108215 2.353794 4.133792 4.587295 21 C 5.942309 3.574212 5.813398 4.189618 1.340555 22 C 1.715644 6.006163 10.146348 5.111535 5.867035 23 C 7.497152 3.587561 1.341007 4.989479 4.890152 24 C 3.981741 7.621479 11.115297 5.148685 6.605124 25 C 7.097836 5.186427 6.301247 4.033397 2.089188 26 C 4.705954 8.723689 12.422352 6.530441 7.787365 27 C 4.968841 8.019925 11.038837 4.835147 6.607283 28 C 6.079921 9.991672 13.521002 7.446015 8.792792 29 C 6.287149 9.380938 12.255644 6.006913 7.762739 30 C 6.759633 10.287497 13.446222 7.222110 8.782584 31 C 8.190716 11.680296 14.706786 8.450437 10.020658 32 H 2.775465 2.361877 6.079359 3.304361 4.075887 33 H 3.335182 3.903877 7.419373 2.568206 2.075246 34 H 3.345027 2.316640 6.387180 3.352673 2.059613 35 H 4.387733 4.968383 6.946080 2.533529 5.201981 36 H 4.787807 3.928077 5.468424 3.115238 5.151569 37 H 3.827753 4.632070 7.092934 3.849696 5.928580 38 H 5.213100 4.584049 6.351272 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328316 3.849140 40 H 6.948565 2.570484 2.608282 5.836133 5.084412 41 H 8.352200 5.191126 2.597541 4.752722 5.393326 42 H 5.821961 3.149622 5.825172 4.845608 2.128084 43 H 2.452566 6.815113 11.105011 6.151113 6.682495 44 H 8.044083 6.188554 6.756358 4.634250 3.130034 45 H 4.439710 8.714484 12.666760 7.041159 8.080154 46 H 4.897775 7.386177 10.110480 3.881203 5.889446 47 H 6.780734 10.858209 14.517651 8.492895 9.729362 48 H 7.108159 9.844301 12.365997 6.147197 8.023743 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612381 10.695655 12.765280 0.000000 10 C 3.202963 2.981010 4.423993 10.333086 0.000000 11 C 2.491290 4.471488 5.864488 10.045716 1.558402 12 C 3.549777 2.430093 3.603318 10.350780 1.548989 13 C 4.651894 3.361877 4.203067 11.779292 1.536036 14 C 3.034384 5.406964 6.926053 10.127362 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509290 4.204507 4.387969 12.884824 2.574380 17 C 5.475410 3.645481 4.511189 12.166799 2.548321 18 C 1.379250 6.026475 7.801392 6.864872 4.410785 19 C 6.842165 5.098895 4.858592 14.183303 3.864265 20 C 6.814934 4.635712 4.969159 13.523110 3.842576 21 C 6.047949 2.199929 1.323503 12.298090 3.533839 22 C 2.314101 6.502042 7.984032 7.766372 4.791466 23 C 7.380460 5.253579 5.111372 14.448947 4.328487 24 C 2.458086 6.737573 8.668024 5.389379 5.515269 25 C 6.440148 1.321899 1.355337 11.800380 4.085009 26 C 3.735952 7.973070 9.819413 4.831777 6.818202 27 C 2.840964 6.460193 8.564331 4.832479 5.545681 28 C 4.873691 8.819363 10.745482 3.509286 7.911226 29 C 4.223579 7.473564 9.607454 3.509909 6.839734 30 C 5.069438 8.597614 10.649749 2.595193 7.921462 31 C 6.470615 9.728372 11.796150 1.159968 9.242883 32 H 3.327891 4.961265 5.978542 10.939910 2.140846 33 H 2.962046 2.720157 4.199042 9.365052 2.164533 34 H 3.988917 3.304958 3.917120 10.994556 2.197698 35 H 2.807878 5.334183 7.110240 9.346127 2.829652 36 H 4.068374 5.512151 6.830537 11.090779 2.771192 37 H 3.275117 6.411631 7.883614 10.194364 3.500348 38 H 3.768754 1.993187 4.083144 9.650553 1.934901 39 H 5.246337 3.541903 4.828556 11.462959 2.713067 40 H 7.577764 5.921306 5.385466 15.026327 4.725860 41 H 7.554431 5.219731 5.571412 13.929281 4.711314 42 H 6.373590 3.227731 2.152703 12.894017 3.924766 43 H 3.356632 7.350127 8.731334 7.731069 5.807646 44 H 7.161663 2.101098 2.150310 11.999271 4.923986 45 H 4.090998 8.429993 10.129697 5.633763 7.125681 46 H 2.471785 5.645150 7.815835 5.650269 4.742733 47 H 5.836448 9.800451 11.667088 3.491820 8.899252 48 H 4.855991 7.557883 9.746118 3.492575 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900032 3.870702 2.495206 0.000000 16 C 3.167458 3.088196 1.393861 3.839496 4.492048 17 C 3.566391 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410202 5.889778 4.293174 2.217647 19 C 4.448052 4.387814 2.448925 4.862391 5.831683 20 C 4.744008 4.798511 2.438489 4.688911 6.168097 21 C 4.829579 2.528447 3.456212 6.032818 5.413417 22 C 3.915480 4.550165 6.181603 4.770556 2.436343 23 C 5.075359 5.073686 2.792552 5.194205 6.529097 24 C 4.940782 5.521592 7.020510 5.352432 3.585841 25 C 5.612390 3.475024 4.082588 6.531205 6.171634 26 C 6.159976 6.701200 8.326041 6.588368 4.722532 27 C 5.225218 5.707786 7.007959 5.441388 4.126025 28 C 7.353709 7.814529 9.423603 7.673770 5.972425 29 C 6.586579 6.977968 8.276332 6.709232 5.510734 30 C 7.537882 7.935860 9.402857 7.727170 6.302619 31 C 8.918586 9.259391 10.704540 9.041162 7.719751 32 H 1.093397 2.820919 2.634701 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183620 2.624189 34 H 2.746183 1.089004 2.863497 4.224626 3.071148 35 H 2.167379 4.190736 3.542101 1.090530 2.755185 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705997 4.018381 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780130 3.754694 39 H 3.753462 3.880687 2.130288 3.631865 4.938102 40 H 5.161220 5.067871 3.424289 5.643444 6.474514 41 H 5.624891 5.706663 3.422490 5.391186 7.023709 42 H 4.987561 2.864245 3.752445 6.271966 5.568179 43 H 4.950374 5.420834 7.181153 5.813843 3.495997 44 H 6.467614 4.458130 4.880595 7.254554 7.021234 45 H 6.338680 6.919283 8.607021 6.861759 4.846116 46 H 4.581843 5.060434 6.146643 4.726490 3.725672 47 H 8.289198 8.740426 10.415000 8.629799 6.866146 48 H 7.053626 7.377364 8.512017 7.063624 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796354 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510813 4.147651 6.837633 4.230597 4.780744 22 C 6.655104 7.280237 1.367515 8.010445 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899979 7.769314 1.475714 9.253536 9.142168 25 C 4.683044 4.173635 7.310929 5.294674 4.836384 26 C 9.123626 9.133865 2.510062 10.488928 10.501120 27 C 8.072783 7.528446 2.483908 9.379331 8.906627 28 C 10.312728 10.122471 3.780505 11.670746 11.502614 29 C 9.391456 8.693893 3.763538 10.679798 10.060439 30 C 10.434108 9.927451 4.269714 11.758905 11.304744 31 C 11.781783 11.146794 5.704916 13.091572 12.513634 32 H 2.751930 3.850043 4.310124 3.981665 4.820213 33 H 4.138135 4.472478 3.618179 5.461289 5.724492 34 H 2.923814 4.160709 4.696626 4.203037 5.158417 35 H 4.565795 3.833885 4.109525 5.587740 4.990366 36 H 3.377832 3.005262 5.356389 4.164632 3.854488 37 H 4.558877 4.630796 4.321851 5.527145 5.584712 38 H 3.997524 2.873334 4.912434 5.045684 4.187604 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411898 4.633990 7.088821 4.058801 5.147532 43 H 7.572325 8.317318 2.212293 8.917390 9.574536 44 H 5.567534 4.712710 8.037164 6.062608 5.266654 45 H 9.261741 9.535063 2.740363 10.627622 10.875138 46 H 7.295595 6.557477 2.672964 8.559999 7.927318 47 H 11.252227 11.157558 4.654904 12.617891 12.535414 48 H 9.716673 8.764529 4.630725 10.951182 10.098782 21 22 23 24 25 21 C 0.000000 22 C 6.886641 0.000000 23 C 4.793603 8.843800 0.000000 24 C 7.841146 2.537993 9.782999 0.000000 25 C 2.091132 7.715566 5.337633 8.014533 0.000000 26 C 8.966737 3.031832 11.090276 1.400496 9.217629 27 C 7.909685 3.763457 9.720913 1.400251 7.721218 28 C 9.996855 4.411925 12.188685 2.421671 10.036228 29 C 9.057167 4.946487 10.951183 2.421943 8.676071 30 C 10.038566 5.208143 12.127059 2.794186 9.791633 31 C 11.270385 6.619395 13.398722 4.229411 10.871971 32 H 4.832624 4.221261 4.845962 5.693921 5.970420 33 H 3.239214 3.840998 6.110763 4.615223 3.884415 34 H 2.644661 4.517358 5.147158 5.954864 4.136158 35 H 6.343080 4.880190 5.736283 4.917811 6.513312 36 H 6.020093 5.791846 4.338265 6.412945 6.495572 37 H 6.910551 4.657280 5.956000 5.393508 7.551893 38 H 3.705129 5.655945 5.087990 5.587569 3.185208 39 H 4.597526 7.261052 3.369265 7.389145 4.185247 40 H 4.720472 8.515668 2.161347 9.973194 6.024613 41 H 5.585724 9.420154 2.144185 9.811619 5.310989 42 H 1.080328 6.933995 4.875592 8.211518 3.150495 43 H 7.625587 1.079879 9.814001 2.942753 8.520085 44 H 3.135364 8.552932 5.900875 8.604926 1.080400 45 H 9.182681 2.744864 11.344055 2.162148 9.658346 46 H 7.219944 4.025238 8.806452 2.146489 6.912400 47 H 10.897057 5.075219 13.184308 3.404368 10.998787 48 H 9.324463 5.884774 11.092357 3.404938 8.705361 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148835 8.073795 7.527299 8.390852 33 H 5.755572 4.825402 6.829818 6.063794 6.962685 34 H 7.021090 6.359808 8.228135 7.669753 8.514593 35 H 6.211725 4.761069 7.162919 5.941598 7.047784 36 H 7.669634 6.422057 8.738477 7.660648 8.735782 37 H 6.492796 5.654231 7.607122 6.900868 7.786328 38 H 6.947032 5.176117 7.788340 6.252183 7.487611 39 H 8.782173 6.970305 9.663037 8.043098 9.335707 40 H 11.150587 10.206545 12.381132 11.534262 12.557971 41 H 11.193354 9.448695 12.122112 10.523905 11.818875 42 H 9.268789 8.446130 10.381144 9.651273 10.555597 43 H 2.929753 4.299352 4.258231 5.300106 5.283167 44 H 9.811737 8.161097 10.523037 8.996809 10.151574 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276961 3.312126 0.000000 34 H 9.878833 2.593858 1.778320 0.000000 35 H 8.297132 3.058463 4.282400 4.730456 0.000000 36 H 10.023432 2.492837 4.743555 4.531045 1.775913 37 H 9.105242 2.474572 4.897820 4.856645 1.774434 38 H 8.654479 4.034882 2.571808 3.478963 3.480643 39 H 10.486094 4.305567 4.508527 4.617702 3.518805 40 H 13.917343 4.512080 6.141397 4.678343 6.463615 41 H 12.964222 5.796011 6.571735 6.158344 5.545970 42 H 11.835685 4.756154 3.632465 2.540783 6.741883 43 H 6.623137 5.156666 4.671497 5.291642 5.938291 44 H 11.136703 6.907491 4.774629 5.187817 7.120300 45 H 4.583693 6.828598 6.010761 7.074254 6.644171 46 H 4.597578 5.588905 4.280195 5.824771 3.959138 47 H 2.675653 8.947841 7.744605 9.086295 8.163112 48 H 2.675797 8.059324 6.514391 8.172801 6.186788 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815213 0.000000 39 H 3.149882 4.689414 2.394783 0.000000 40 H 4.973062 6.181345 6.023024 4.948314 0.000000 41 H 4.518757 6.285516 4.734766 2.494155 4.297952 42 H 6.246220 7.042827 4.522375 5.255228 4.316991 43 H 6.830492 5.623950 6.644429 8.318926 9.355306 44 H 7.183229 8.308081 3.709121 4.560061 6.823424 45 H 7.949817 6.655646 7.499269 9.293985 11.201530 46 H 5.630115 5.099307 4.217413 5.943326 9.439506 47 H 9.706590 8.493265 8.834683 10.723929 13.291033 48 H 7.930818 7.348401 6.307386 8.008307 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043178 0.000000 43 H 10.463364 7.604966 0.000000 44 H 5.541747 4.166383 9.360433 0.000000 45 H 11.636929 9.362800 2.295598 10.334162 0.000000 46 H 8.425454 7.825627 4.765773 7.322258 4.294798 47 H 13.175185 11.234755 4.715170 11.495818 2.455000 48 H 10.459436 10.012179 6.316037 8.902874 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0272773414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851572189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3029 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000003305 -0.000002362 2 9 0.000000354 -0.000002203 -0.000000312 3 9 -0.000000364 0.000001943 0.000000402 4 8 -0.000000296 0.000001617 0.000000652 5 7 -0.000000155 -0.000000860 0.000002998 6 7 -0.000000043 -0.000000492 -0.000001335 7 7 -0.000000002 0.000000405 0.000003773 8 7 0.000000441 -0.000000949 0.000005449 9 7 -0.000000572 0.000001840 -0.000000418 10 6 0.000000018 0.000000033 0.000000261 11 6 0.000000033 -0.000000269 -0.000001763 12 6 0.000000389 -0.000001274 0.000001337 13 6 -0.000000163 0.000000711 0.000000005 14 6 -0.000000256 0.000001067 -0.000003103 15 6 0.000000282 -0.000001211 -0.000001780 16 6 0.000000246 -0.000000531 0.000000089 17 6 -0.000000362 0.000002413 0.000000608 18 6 0.000000170 -0.000001378 -0.000001715 19 6 -0.000000142 -0.000000145 -0.000000133 20 6 -0.000000488 0.000002731 0.000000650 21 6 0.000000483 -0.000001494 0.000004193 22 6 0.000000628 -0.000003241 -0.000002070 23 6 -0.000000129 0.000001540 0.000000399 24 6 0.000000201 -0.000000850 -0.000001470 25 6 0.000000015 0.000000631 0.000005675 26 6 0.000000302 -0.000001657 -0.000002083 27 6 -0.000000177 0.000000983 -0.000000886 28 6 -0.000000107 -0.000001067 -0.000001692 29 6 -0.000000229 0.000001447 -0.000000337 30 6 -0.000000137 0.000000671 -0.000001062 31 6 0.000000069 0.000001375 -0.000000802 32 1 0.000000210 -0.000001392 -0.000002051 33 1 0.000000309 -0.000001415 0.000001626 34 1 0.000000348 -0.000002489 0.000001027 35 1 -0.000000425 0.000002112 -0.000002597 36 1 -0.000000364 0.000001672 -0.000002984 37 1 -0.000000185 0.000000677 -0.000004353 38 1 -0.000000258 0.000001830 0.000001831 39 1 -0.000000541 0.000003251 0.000000747 40 1 0.000000223 -0.000001147 -0.000000187 41 1 -0.000000685 0.000004093 0.000000905 42 1 0.000000446 -0.000002719 0.000003632 43 1 0.000000724 -0.000004207 -0.000002261 44 1 -0.000000165 0.000001564 0.000006375 45 1 0.000000437 -0.000003008 -0.000002416 46 1 -0.000000285 0.000001583 -0.000000434 47 1 0.000000297 -0.000001759 -0.000002021 48 1 -0.000000485 0.000002872 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000061 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= -9.09D-11 DEPred=-5.36D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00316 0.00349 0.00492 0.00612 Eigenvalues --- 0.00855 0.00961 0.01148 0.01413 0.01498 Eigenvalues --- 0.01744 0.01864 0.01957 0.02096 0.02103 Eigenvalues --- 0.02147 0.02160 0.02172 0.02195 0.02206 Eigenvalues --- 0.02214 0.02217 0.02226 0.02232 0.02254 Eigenvalues --- 0.02265 0.02279 0.02289 0.02322 0.02462 Eigenvalues --- 0.02509 0.02692 0.02777 0.03404 0.03915 Eigenvalues --- 0.04932 0.05122 0.05284 0.05549 0.05613 Eigenvalues --- 0.05688 0.06018 0.06451 0.06527 0.06966 Eigenvalues --- 0.07677 0.08313 0.08418 0.09320 0.12344 Eigenvalues --- 0.14764 0.15047 0.15626 0.15940 0.15963 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16030 0.16081 0.16143 0.16385 0.17086 Eigenvalues --- 0.17534 0.19427 0.19699 0.21980 0.22219 Eigenvalues --- 0.22827 0.23045 0.23386 0.23929 0.24031 Eigenvalues --- 0.24220 0.24777 0.24838 0.24968 0.25131 Eigenvalues --- 0.25449 0.25853 0.25939 0.26576 0.27170 Eigenvalues --- 0.28364 0.28993 0.29590 0.30536 0.31925 Eigenvalues --- 0.32467 0.32691 0.33170 0.34516 0.34536 Eigenvalues --- 0.34593 0.34608 0.34678 0.34870 0.35071 Eigenvalues --- 0.35423 0.35489 0.35541 0.35581 0.35656 Eigenvalues --- 0.35723 0.35762 0.36021 0.36058 0.36238 Eigenvalues --- 0.36297 0.40305 0.41440 0.42060 0.42659 Eigenvalues --- 0.42948 0.43506 0.44424 0.45895 0.46326 Eigenvalues --- 0.46624 0.46833 0.47454 0.47776 0.47862 Eigenvalues --- 0.47996 0.49007 0.49891 0.50431 0.51907 Eigenvalues --- 0.52551 0.53636 0.54973 0.56406 0.60905 Eigenvalues --- 0.64296 0.64938 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.23534636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89758 0.10242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 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0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92652 -0.00000 -0.00000 -0.00002 -0.00002 -2.92654 D90 0.21671 0.00000 -0.00000 -0.00002 -0.00002 0.21670 D91 0.22980 -0.00000 -0.00000 -0.00002 -0.00002 0.22978 D92 -2.91015 0.00000 -0.00000 -0.00002 -0.00002 -2.91017 D93 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 -0.00000 0.00000 0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.201022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702630 2.596024 2 9 0 -3.549741 -0.996930 1.767325 3 9 0 -6.992068 -0.956238 -1.398036 4 8 0 -0.814857 0.235604 -1.266426 5 7 0 -2.117995 2.018918 0.700419 6 7 0 1.555446 -1.053182 0.250005 7 7 0 -1.848171 2.725556 -0.421921 8 7 0 -3.657553 3.572041 0.624004 9 7 0 8.632064 0.992256 -1.669894 10 6 0 -1.513919 -0.222737 -0.135140 11 6 0 -0.878889 -1.581461 0.288208 12 6 0 -1.366037 0.817224 1.003271 13 6 0 -2.998720 -0.432972 -0.467664 14 6 0 -0.818770 -2.562051 -0.887494 15 6 0 0.489168 -1.409255 0.897560 16 6 0 -3.943089 -0.804522 0.487829 17 6 0 -3.470892 -0.248759 -1.767168 18 6 0 2.658562 -0.984794 1.075104 19 6 0 -5.286274 -0.986587 0.208977 20 6 0 -4.810130 -0.420902 -2.100109 21 6 0 -3.202409 2.529631 1.300676 22 6 0 2.416979 -1.301272 2.383376 23 6 0 -5.695604 -0.786903 -1.100036 24 6 0 3.953518 -0.574081 0.498793 25 6 0 -2.798462 3.644449 -0.421777 26 6 0 5.151758 -0.726298 1.207625 27 6 0 3.989670 -0.017035 -0.785378 28 6 0 6.357021 -0.323090 0.655862 29 6 0 5.189574 0.387671 -1.348640 30 6 0 6.378884 0.237064 -0.626873 31 6 0 7.624966 0.654448 -1.203884 32 1 0 -1.530683 -1.998299 1.060819 33 1 0 -0.311720 1.081034 1.105870 34 1 0 -1.733450 0.429159 1.952135 35 1 0 -0.159699 -2.178710 -1.667193 36 1 0 -1.814753 -2.714479 -1.309968 37 1 0 -0.436472 -3.527460 -0.547870 38 1 0 -1.011853 1.182602 -1.366722 39 1 0 -2.757871 0.030845 -2.532849 40 1 0 -5.983276 -1.271821 0.986473 41 1 0 -5.164109 -0.275473 -3.113362 42 1 0 -3.611537 2.120409 2.212958 43 1 0 3.101839 -1.308142 3.218277 44 1 0 -2.866361 4.390514 -1.200263 45 1 0 5.152422 -1.174107 2.195108 46 1 0 3.063253 0.096646 -1.335592 47 1 0 7.280158 -0.445714 1.210628 48 1 0 5.209126 0.820649 -2.342295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073539 3.504786 6.083720 2.957509 0.000000 6 N 2.560130 5.326195 8.705483 3.094974 4.809869 7 N 5.960932 4.641664 6.400632 2.825028 1.353436 8 N 7.158796 4.711083 5.976031 4.773516 2.188211 9 N 9.348244 12.812794 15.747509 9.485758 11.056048 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662980 2.939982 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117750 6.399133 2.823204 5.019436 15 C 1.745161 4.152022 7.838615 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250859 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246786 9.962524 4.363114 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942296 3.574218 5.813420 4.189627 1.340555 22 C 1.715644 6.006155 10.146344 5.111537 5.867027 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115299 5.148688 6.605117 25 C 7.097831 5.186423 6.301249 4.033403 2.089188 26 C 4.705953 8.723679 12.422353 6.530442 7.787347 27 C 4.968843 8.019925 11.038842 4.835154 6.607289 28 C 6.079921 9.991663 13.521004 7.446016 8.792775 29 C 6.287150 9.380937 12.255650 6.006919 7.762743 30 C 6.759634 10.287493 13.446227 7.222114 8.782577 31 C 8.190716 11.680291 14.706791 8.450441 10.020651 32 H 2.775465 2.361882 6.079358 3.304361 4.075888 33 H 3.335178 3.903875 7.419372 2.568207 2.075247 34 H 3.345019 2.316635 6.387177 3.352672 2.059612 35 H 4.387735 4.968390 6.946089 2.533527 5.201980 36 H 4.787809 3.928089 5.468433 3.115234 5.151569 37 H 3.827758 4.632079 7.092941 3.849695 5.928580 38 H 5.213102 4.584047 6.351267 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328316 3.849143 40 H 6.948558 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393326 42 H 5.821944 3.149637 5.825206 4.845619 2.128084 43 H 2.452566 6.815103 11.105005 6.151115 6.682485 44 H 8.044080 6.188549 6.756355 4.634255 3.130033 45 H 4.439709 8.714472 12.666759 7.041159 8.080128 46 H 4.897777 7.386182 10.110487 3.881214 5.889465 47 H 6.780733 10.858198 14.517652 8.492895 9.729338 48 H 7.108160 9.844303 12.366005 6.147205 8.023756 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612381 10.695657 12.765263 0.000000 10 C 3.202963 2.981006 4.424003 10.333084 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350771 1.548989 13 C 4.651896 3.361868 4.203085 11.779294 1.536036 14 C 3.034385 5.406960 6.926066 10.127364 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204496 4.387981 12.884822 2.574380 17 C 5.475414 3.645472 4.511215 12.166804 2.548321 18 C 1.379249 6.026476 7.801380 6.864872 4.410784 19 C 6.842166 5.098881 4.858608 14.183303 3.864265 20 C 6.814937 4.635700 4.969187 13.523116 3.842575 21 C 6.047944 2.199929 1.323503 12.298071 3.533849 22 C 2.314100 6.502041 7.984016 7.766373 4.791463 23 C 7.380463 5.253565 5.111395 14.448951 4.328487 24 C 2.458086 6.737575 8.668010 5.389379 5.515268 25 C 6.440150 1.321899 1.355336 11.800374 4.085013 26 C 3.735953 7.973062 9.819383 4.831778 6.818199 27 C 2.840962 6.460208 8.564335 4.832479 5.545684 28 C 4.873692 8.819355 10.745452 3.509287 7.911222 29 C 4.223578 7.473578 9.607455 3.509909 6.839737 30 C 5.069438 8.597617 10.649733 2.595193 7.921461 31 C 6.470616 9.728375 11.796133 1.159968 9.242883 32 H 3.327891 4.961263 5.978551 10.939910 2.140846 33 H 2.962042 2.720162 4.199036 9.365042 2.164533 34 H 3.988911 3.304957 3.917118 10.994546 2.197698 35 H 2.807879 5.334179 7.110253 9.346128 2.829652 36 H 4.068374 5.512144 6.830556 11.090781 2.771192 37 H 3.275117 6.411627 7.883626 10.194366 3.500348 38 H 3.768761 1.993184 4.083153 9.650558 1.934901 39 H 5.246341 3.541897 4.828583 11.462967 2.713067 40 H 7.577764 5.921291 5.385477 15.026326 4.725859 41 H 7.554435 5.219720 5.571443 13.929290 4.711314 42 H 6.373584 3.227732 2.152703 12.893992 3.924780 43 H 3.356631 7.350126 8.731312 7.731070 5.807644 44 H 7.161667 2.101098 2.150310 11.999270 4.923989 45 H 4.091000 8.429977 10.129657 5.633763 7.125676 46 H 2.471781 5.645179 7.815856 5.650268 4.742740 47 H 5.836450 9.800437 11.667048 3.491822 8.899247 48 H 4.855990 7.557906 9.746131 3.492574 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492047 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410196 5.889777 4.293176 2.217647 19 C 4.448055 4.387812 2.448925 4.862399 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168097 21 C 4.829587 2.528447 3.456231 6.032831 5.413415 22 C 3.915481 4.550157 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521585 7.020510 5.352434 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171635 26 C 6.159979 6.701184 8.326039 6.588377 4.722533 27 C 5.225216 5.707789 7.007963 5.441381 4.126024 28 C 7.353711 7.814514 9.423602 7.673778 5.972426 29 C 6.586577 6.977968 8.276336 6.709226 5.510733 30 C 7.537883 7.935852 9.402858 7.727172 6.302620 31 C 8.918586 9.259383 10.704541 9.041164 7.719751 32 H 1.093397 2.820921 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224626 3.071144 35 H 2.167379 4.190734 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753460 3.880688 2.130288 3.631862 4.938103 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624890 5.706663 3.422490 5.391188 7.023710 42 H 4.987572 2.864245 3.752470 6.271984 5.568176 43 H 4.950374 5.420825 7.181149 5.813847 3.495997 44 H 6.467617 4.458131 4.880597 7.254558 7.021236 45 H 6.338684 6.919262 8.607017 6.861775 4.846118 46 H 4.581839 5.060447 6.146650 4.726474 3.725670 47 H 8.289200 8.740407 10.414997 8.629811 6.866147 48 H 7.053623 7.377370 8.512023 7.063613 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510827 4.147674 6.837619 4.230613 4.780769 22 C 6.655098 7.280236 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769317 1.475714 9.253535 9.142171 25 C 4.683044 4.173645 7.310926 5.294672 4.836392 26 C 9.123621 9.133867 2.510061 10.488925 10.501123 27 C 8.072785 7.528452 2.483908 9.379334 8.906633 28 C 10.312724 10.122473 3.780505 11.670743 11.502617 29 C 9.391458 8.693900 3.763538 10.679801 10.060447 30 C 10.434107 9.927456 4.269714 11.758906 11.304750 31 C 11.781782 11.146800 5.704916 13.091573 12.513641 32 H 2.751931 3.850041 4.310124 3.981665 4.820210 33 H 4.138133 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160708 4.696617 4.203033 5.158415 35 H 4.565803 3.833889 4.109528 5.587749 4.990373 36 H 3.377843 3.005262 5.356391 4.164644 3.854491 37 H 4.558884 4.630796 4.321855 5.527154 5.584715 38 H 3.997520 2.873330 4.912439 5.045680 4.187600 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411924 4.634020 7.088803 4.058831 5.147566 43 H 7.572317 8.317316 2.212293 8.917383 9.574533 44 H 5.567531 4.712716 8.037163 6.062603 5.266657 45 H 9.261734 9.535064 2.740363 10.627617 10.875139 46 H 7.295601 6.557485 2.672965 8.560004 7.927326 47 H 11.252220 11.157560 4.654904 12.617886 12.535417 48 H 9.716677 8.764537 4.630725 10.951187 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793624 8.843797 0.000000 24 C 7.841131 2.537994 9.783001 0.000000 25 C 2.091132 7.715560 5.337635 8.014529 0.000000 26 C 8.966706 3.031831 11.090276 1.400496 9.217611 27 C 7.909685 3.763459 9.720917 1.400251 7.721230 28 C 9.996824 4.411924 12.188685 2.421671 10.036211 29 C 9.057165 4.946489 10.951188 2.421943 8.676081 30 C 10.038549 5.208144 12.127062 2.794186 9.791629 31 C 11.270367 6.619396 13.398726 4.229411 10.871966 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239207 3.840990 6.110762 4.615214 3.884415 34 H 2.644659 4.517347 5.147156 5.954855 4.136157 35 H 6.343091 4.880192 5.736291 4.917813 6.513317 36 H 6.020111 5.791849 4.338274 6.412946 6.495578 37 H 6.910563 4.657285 5.956006 5.393511 7.551898 38 H 3.705136 5.655949 5.087985 5.587575 3.185213 39 H 4.597549 7.261053 3.369265 7.389150 4.185260 40 H 4.720485 8.515662 2.161347 9.973191 6.024609 41 H 5.585750 9.420154 2.144185 9.811624 5.310999 42 H 1.080328 6.933971 4.875626 8.211498 3.150494 43 H 7.625564 1.079879 9.813995 2.942753 8.520076 44 H 3.135364 8.552928 5.900873 8.604925 1.080400 45 H 9.182640 2.744860 11.344054 2.162149 9.658318 46 H 7.219961 4.025241 8.806458 2.146489 6.912428 47 H 10.897018 5.075217 13.184308 3.404368 10.998762 48 H 9.324471 5.884776 11.092365 3.404938 8.705383 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755553 4.825405 6.829800 6.063795 6.962676 34 H 7.021073 6.359809 8.228118 7.669752 8.514584 35 H 6.211734 4.761060 7.162928 5.941591 7.047786 36 H 7.669642 6.422050 8.738485 7.660642 8.735784 37 H 6.492810 5.654222 7.607135 6.900861 7.786331 38 H 6.947032 5.176130 7.788341 6.252195 7.487617 39 H 8.782177 6.970312 9.663043 8.043106 9.335714 40 H 11.150582 10.206546 12.381127 11.534264 12.557970 41 H 11.193359 9.448702 12.122118 10.523914 11.818884 42 H 9.268752 8.446125 10.381107 9.651265 10.555573 43 H 2.929750 4.299355 4.258229 5.300109 5.283168 44 H 9.811723 8.161113 10.523024 8.996825 10.151575 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276951 3.312129 0.000000 34 H 9.878824 2.593860 1.778320 0.000000 35 H 8.297134 3.058463 4.282396 4.730455 0.000000 36 H 10.023434 2.492838 4.743554 4.531047 1.775913 37 H 9.105245 2.474573 4.897820 4.856646 1.774434 38 H 8.654485 4.034882 2.571811 3.478964 3.480641 39 H 10.486102 4.305563 4.508529 4.617702 3.518805 40 H 13.917342 4.512082 6.141395 4.678339 6.463625 41 H 12.964232 5.796008 6.571736 6.158343 5.545975 42 H 11.835660 4.756169 3.632456 2.540781 6.741898 43 H 6.623137 5.156665 4.671489 5.291630 5.938294 44 H 11.136703 6.907493 4.774630 5.187816 7.120305 45 H 4.583693 6.828601 6.010736 7.074230 6.644187 46 H 4.597578 5.588902 4.280210 5.824781 3.959118 47 H 2.675653 8.947842 7.744582 9.086274 8.163124 48 H 2.675797 8.059322 6.514398 8.172805 6.186775 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149876 4.689411 2.394780 0.000000 40 H 4.973076 6.181355 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734762 2.494155 4.297952 42 H 6.246246 7.042843 4.522383 5.255256 4.317017 43 H 6.830495 5.623956 6.644432 8.318926 9.355296 44 H 7.183233 8.308086 3.709125 4.560073 6.823416 45 H 7.949832 6.655669 7.499266 9.293988 11.201522 46 H 5.630100 5.099286 4.217434 5.943335 9.439511 47 H 9.706602 8.493283 8.834681 10.723934 13.291026 48 H 7.930807 7.348386 6.307402 8.008316 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043213 0.000000 43 H 10.463363 7.604935 0.000000 44 H 5.541753 4.166382 9.360426 0.000000 45 H 11.636933 9.362752 2.295589 10.334139 0.000000 46 H 8.425463 7.825640 4.765778 7.322290 4.294798 47 H 13.175192 11.234708 4.715166 11.495797 2.454999 48 H 10.459447 10.012182 6.316041 8.902901 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627301 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 3103.0271581977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850381171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2293 1676. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003359 -0.000002252 2 9 0.000000356 -0.000002203 -0.000000386 3 9 -0.000000400 0.000001931 0.000000397 4 8 -0.000000246 0.000001648 0.000000600 5 7 0.000000238 -0.000000853 0.000003205 6 7 0.000000079 -0.000000385 -0.000001622 7 7 -0.000000013 0.000000547 0.000004414 8 7 0.000000128 -0.000000634 0.000005373 9 7 -0.000000303 0.000001893 -0.000000519 10 6 -0.000000140 0.000000176 0.000000249 11 6 0.000000013 -0.000000399 -0.000001782 12 6 0.000000165 -0.000001121 0.000001451 13 6 -0.000000214 0.000000582 0.000000204 14 6 -0.000000277 0.000001164 -0.000002975 15 6 0.000000059 -0.000001170 -0.000001730 16 6 0.000000161 -0.000000518 -0.000000241 17 6 -0.000000242 0.000002319 0.000000731 18 6 0.000000257 -0.000001488 -0.000001609 19 6 0.000000073 -0.000000170 0.000000027 20 6 -0.000000494 0.000002780 0.000000582 21 6 0.000000637 -0.000001964 0.000003983 22 6 0.000000490 -0.000003152 -0.000002108 23 6 -0.000000201 0.000001497 0.000000445 24 6 0.000000070 -0.000000783 -0.000001549 25 6 -0.000000032 0.000000658 0.000005190 26 6 0.000000278 -0.000001711 -0.000001964 27 6 -0.000000153 0.000000894 -0.000000762 28 6 0.000000169 -0.000001023 -0.000001866 29 6 -0.000000202 0.000001593 -0.000000424 30 6 -0.000000055 0.000000615 -0.000000963 31 6 -0.000000394 0.000001270 -0.000000640 32 1 0.000000220 -0.000001388 -0.000002119 33 1 0.000000265 -0.000001455 0.000001565 34 1 0.000000475 -0.000002464 0.000001000 35 1 -0.000000412 0.000002106 -0.000002647 36 1 -0.000000343 0.000001693 -0.000002974 37 1 -0.000000191 0.000000669 -0.000004322 38 1 -0.000000215 0.000001713 0.000001829 39 1 -0.000000577 0.000003291 0.000000750 40 1 0.000000189 -0.000001152 -0.000000217 41 1 -0.000000692 0.000004100 0.000000868 42 1 0.000000482 -0.000002782 0.000003638 43 1 0.000000661 -0.000004249 -0.000002269 44 1 -0.000000164 0.000001609 0.000006372 45 1 0.000000462 -0.000003041 -0.000002508 46 1 -0.000000296 0.000001655 -0.000000411 47 1 0.000000245 -0.000001823 -0.000002068 48 1 -0.000000498 0.000002883 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000102 Search for a local minimum. Step number 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= 5.59D-11 DEPred=-1.20D-11 R=-4.66D+00 Trust test=-4.66D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00316 0.00326 0.00491 0.00600 Eigenvalues --- 0.00857 0.00960 0.01164 0.01451 0.01502 Eigenvalues --- 0.01738 0.01860 0.01955 0.02098 0.02104 Eigenvalues --- 0.02150 0.02161 0.02182 0.02196 0.02207 Eigenvalues --- 0.02210 0.02217 0.02223 0.02239 0.02253 Eigenvalues --- 0.02268 0.02278 0.02289 0.02324 0.02473 Eigenvalues --- 0.02512 0.02697 0.02801 0.03469 0.03911 Eigenvalues --- 0.04933 0.05214 0.05320 0.05575 0.05614 Eigenvalues --- 0.05693 0.06040 0.06499 0.06559 0.07026 Eigenvalues --- 0.07638 0.08313 0.08400 0.09318 0.12380 Eigenvalues --- 0.14632 0.15116 0.15502 0.15952 0.15958 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16082 0.16149 0.16409 0.17107 Eigenvalues --- 0.17480 0.19563 0.20497 0.21964 0.22242 Eigenvalues --- 0.22791 0.23077 0.23312 0.23860 0.23973 Eigenvalues --- 0.24246 0.24747 0.24812 0.24992 0.25184 Eigenvalues --- 0.25466 0.25847 0.25999 0.26512 0.27415 Eigenvalues --- 0.28434 0.29187 0.29674 0.30375 0.31923 Eigenvalues --- 0.32530 0.32793 0.33794 0.34505 0.34524 Eigenvalues --- 0.34562 0.34655 0.34703 0.34873 0.35077 Eigenvalues --- 0.35414 0.35490 0.35534 0.35585 0.35656 Eigenvalues --- 0.35731 0.35753 0.36017 0.36052 0.36235 Eigenvalues --- 0.36438 0.40227 0.41508 0.42053 0.42638 Eigenvalues --- 0.43045 0.43498 0.44286 0.45860 0.46523 Eigenvalues --- 0.46610 0.46843 0.47431 0.47748 0.47841 Eigenvalues --- 0.48027 0.49208 0.49917 0.50347 0.51801 Eigenvalues --- 0.52553 0.53615 0.55051 0.56401 0.61080 Eigenvalues --- 0.64527 0.65629 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.02981171D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22261 0.77739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 1.98578 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0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.183580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702641 2.596024 2 9 0 -3.549737 -0.996916 1.767332 3 9 0 -6.992072 -0.956240 -1.398020 4 8 0 -0.814858 0.235593 -1.266434 5 7 0 -2.117988 2.018921 0.700403 6 7 0 1.555444 -1.053182 0.250007 7 7 0 -1.848166 2.725550 -0.421943 8 7 0 -3.657540 3.572048 0.623984 9 7 0 8.632059 0.992279 -1.669881 10 6 0 -1.513918 -0.222740 -0.135143 11 6 0 -0.878891 -1.581464 0.288210 12 6 0 -1.366032 0.817227 1.003261 13 6 0 -2.998721 -0.432975 -0.467662 14 6 0 -0.818773 -2.562058 -0.887488 15 6 0 0.489167 -1.409259 0.897562 16 6 0 -3.943088 -0.804517 0.487835 17 6 0 -3.470896 -0.248771 -1.767166 18 6 0 2.658560 -0.984798 1.075105 19 6 0 -5.286274 -0.986581 0.208989 20 6 0 -4.810135 -0.420913 -2.100103 21 6 0 -3.202397 2.529641 1.300661 22 6 0 2.416980 -1.301282 2.383376 23 6 0 -5.695607 -0.786905 -1.100025 24 6 0 3.953516 -0.574081 0.498796 25 6 0 -2.798453 3.644446 -0.421800 26 6 0 5.151760 -0.726335 1.207611 27 6 0 3.989662 -0.016992 -0.785357 28 6 0 6.357023 -0.323122 0.655851 29 6 0 5.189566 0.387721 -1.348616 30 6 0 6.378880 0.237076 -0.626865 31 6 0 7.624962 0.654465 -1.203873 32 1 0 -1.530685 -1.998299 1.060823 33 1 0 -0.311713 1.081035 1.105856 34 1 0 -1.733443 0.429168 1.952128 35 1 0 -0.159701 -2.178720 -1.667189 36 1 0 -1.814757 -2.714487 -1.309962 37 1 0 -0.436476 -3.527467 -0.547861 38 1 0 -1.011853 1.182590 -1.366735 39 1 0 -2.757876 0.030827 -2.532852 40 1 0 -5.983274 -1.271807 0.986489 41 1 0 -5.164116 -0.275491 -3.113356 42 1 0 -3.611523 2.120427 2.212948 43 1 0 3.101840 -1.308154 3.218276 44 1 0 -2.866354 4.390506 -1.200292 45 1 0 5.152428 -1.174180 2.195079 46 1 0 3.063241 0.096717 -1.335559 47 1 0 7.280164 -0.445776 1.210604 48 1 0 5.209113 0.820732 -2.342256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073550 3.504785 6.083721 2.957508 0.000000 6 N 2.560130 5.326191 8.705482 3.094974 4.809862 7 N 5.960944 4.641662 6.400631 2.825027 1.353436 8 N 7.158806 4.711083 5.976035 4.773516 2.188211 9 N 9.348243 12.812786 15.747511 9.485757 11.056027 10 C 3.851195 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662990 2.939981 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117755 6.399135 2.823201 5.019435 15 C 1.745161 4.152020 7.838613 3.014779 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250861 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246782 9.962524 4.363117 5.654922 19 C 6.542094 2.333259 2.343746 4.864580 4.394606 20 C 7.399411 4.108216 2.353794 4.133792 4.587296 21 C 5.942306 3.574218 5.813423 4.189627 1.340555 22 C 1.715644 6.006152 10.146343 5.111543 5.867033 23 C 7.497144 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621468 11.115299 5.148689 6.605109 25 C 7.097842 5.186422 6.301250 4.033403 2.089188 26 C 4.705954 8.723678 12.422353 6.530447 7.787357 27 C 4.968841 8.019913 11.038842 4.835147 6.607254 28 C 6.079920 9.991660 13.521004 7.446020 8.792778 29 C 6.287148 9.380925 12.255651 6.006913 7.762708 30 C 6.759633 10.287485 13.446228 7.222113 8.782561 31 C 8.190715 11.680283 14.706793 8.450439 10.020632 32 H 2.775464 2.361883 6.079354 3.304361 4.075890 33 H 3.335191 3.903874 7.419372 2.568207 2.075247 34 H 3.345027 2.316633 6.387177 3.352672 2.059612 35 H 4.387732 4.968393 6.946093 2.533524 5.201977 36 H 4.787806 3.928096 5.468436 3.115231 5.151569 37 H 3.827751 4.632084 7.092942 3.849693 5.928580 38 H 5.213112 4.584046 6.351267 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328317 3.849144 40 H 6.948555 2.570483 2.608283 5.836132 5.084405 41 H 8.352197 5.191126 2.597541 4.752723 5.393328 42 H 5.821952 3.149638 5.825211 4.845620 2.128084 43 H 2.452566 6.815100 11.105004 6.151122 6.682493 44 H 8.044092 6.188547 6.756355 4.634254 3.130033 45 H 4.439710 8.714474 12.666757 7.041167 8.080154 46 H 4.897774 7.386165 10.110487 3.881200 5.889409 47 H 6.780734 10.858198 14.517652 8.492901 9.729352 48 H 7.108158 9.844288 12.366007 6.147195 8.023704 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612382 10.695638 12.765237 0.000000 10 C 3.202961 2.981005 4.424004 10.333080 0.000000 11 C 2.491290 4.471485 5.864497 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350755 1.548989 13 C 4.651894 3.361866 4.203087 11.779291 1.536036 14 C 3.034388 5.406957 6.926067 10.127372 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509288 4.204494 4.387983 12.884818 2.574380 17 C 5.475414 3.645472 4.511219 12.166806 2.548321 18 C 1.379249 6.026476 7.801377 6.864871 4.410783 19 C 6.842165 5.098880 4.858610 14.183300 3.864265 20 C 6.814937 4.635700 4.969192 13.523120 3.842575 21 C 6.047937 2.199929 1.323503 12.298046 3.533850 22 C 2.314101 6.502050 7.984022 7.766371 4.791466 23 C 7.380462 5.253564 5.111399 14.448952 4.328487 24 C 2.458086 6.737569 8.668001 5.389378 5.515266 25 C 6.440144 1.321899 1.355336 11.800352 4.085013 26 C 3.735951 7.973075 9.819394 4.831777 6.818201 27 C 2.840966 6.460173 8.564295 4.832479 5.545674 28 C 4.873690 8.819362 10.745456 3.509287 7.911223 29 C 4.223581 7.473542 9.607412 3.509909 6.839728 30 C 5.069438 8.597603 10.649713 2.595193 7.921457 31 C 6.470616 9.728358 11.796110 1.159968 9.242878 32 H 3.327891 4.961263 5.978554 10.939911 2.140846 33 H 2.962032 2.720162 4.199036 9.365023 2.164533 34 H 3.988904 3.304957 3.917117 10.994529 2.197698 35 H 2.807882 5.334174 7.110252 9.346137 2.829651 36 H 4.068377 5.512141 6.830558 11.090789 2.771192 37 H 3.275122 6.411625 7.883628 10.194378 3.500348 38 H 3.768759 1.993183 4.083153 9.650552 1.934901 39 H 5.246342 3.541898 4.828587 11.462971 2.713067 40 H 7.577762 5.921289 5.385479 15.026322 4.725859 41 H 7.554436 5.219720 5.571449 13.929297 4.711314 42 H 6.373576 3.227732 2.152703 12.893966 3.924781 43 H 3.356631 7.350137 8.731320 7.731066 5.807647 44 H 7.161662 2.101098 2.150310 11.999248 4.923989 45 H 4.090995 8.430006 10.129687 5.633763 7.125682 46 H 2.471788 5.645119 7.815793 5.650269 4.742724 47 H 5.836447 9.800455 11.667065 3.491821 8.899251 48 H 4.855994 7.557851 9.746068 3.492574 7.152575 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839507 4.492045 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410192 5.889777 4.293177 2.217647 19 C 4.448054 4.387811 2.448925 4.862402 5.831681 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829588 2.528447 3.456233 6.032832 5.413415 22 C 3.915481 4.550162 6.181601 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521577 7.020509 5.352437 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171636 26 C 6.159975 6.701190 8.326040 6.588367 4.722530 27 C 5.225220 5.707760 7.007957 5.441401 4.126026 28 C 7.353708 7.814516 9.423602 7.673772 5.972424 29 C 6.586581 6.977940 8.276331 6.709245 5.510735 30 C 7.537883 7.935839 9.402856 7.727178 6.302620 31 C 8.918587 9.259368 10.704539 9.041171 7.719751 32 H 1.093397 2.820923 2.634698 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071142 35 H 2.167379 4.190732 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780125 3.754701 39 H 3.753459 3.880689 2.130288 3.631858 4.938104 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624889 5.706664 3.422489 5.391186 7.023710 42 H 4.987574 2.864246 3.752474 6.271987 5.568175 43 H 4.950375 5.420832 7.181151 5.813844 3.495998 44 H 6.467617 4.458131 4.880597 7.254556 7.021237 45 H 6.338678 6.919281 8.607020 6.861754 4.846114 46 H 4.581846 5.060401 6.146641 4.726508 3.725674 47 H 8.289196 8.740416 10.415000 8.629798 6.866145 48 H 7.053629 7.377331 8.512016 7.063641 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510829 4.147678 6.837615 4.230615 4.780773 22 C 6.655097 7.280238 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769318 1.475714 9.253532 9.142172 25 C 4.683043 4.173646 7.310925 5.294672 4.836394 26 C 9.123621 9.133869 2.510061 10.488924 10.501124 27 C 8.072778 7.528452 2.483908 9.379329 8.906634 28 C 10.312723 10.122476 3.780504 11.670742 11.502619 29 C 9.391451 8.693900 3.763538 10.679796 10.060449 30 C 10.434102 9.927457 4.269713 11.758903 11.304753 31 C 11.781778 11.146802 5.704916 13.091570 12.513644 32 H 2.751930 3.850037 4.310123 3.981663 4.820206 33 H 4.138132 4.472479 3.618168 5.461287 5.724493 34 H 2.923809 4.160708 4.696612 4.203033 5.158415 35 H 4.565806 3.833889 4.109528 5.587753 4.990374 36 H 3.377848 3.005260 5.356392 4.164649 3.854490 37 H 4.558887 4.630794 4.321855 5.527157 5.584713 38 H 3.997520 2.873331 4.912442 5.045679 4.187600 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411927 4.634025 7.088797 4.058835 5.147572 43 H 7.572316 8.317319 2.212293 8.917381 9.574534 44 H 5.567530 4.712718 8.037164 6.062602 5.266659 45 H 9.261735 9.535066 2.740362 10.627617 10.875139 46 H 7.295590 6.557483 2.672965 8.559997 7.927327 47 H 11.252221 11.157563 4.654903 12.617887 12.535419 48 H 9.716668 8.764537 4.630725 10.951181 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793628 8.843796 0.000000 24 C 7.841120 2.537993 9.783000 0.000000 25 C 2.091132 7.715568 5.337636 8.014522 0.000000 26 C 8.966715 3.031833 11.090276 1.400496 9.217625 27 C 7.909647 3.763456 9.720916 1.400251 7.721192 28 C 9.996826 4.411924 12.188686 2.421671 10.036218 29 C 9.057125 4.946486 10.951188 2.421943 8.676041 30 C 10.038529 5.208142 12.127062 2.794186 9.791612 31 C 11.270345 6.619394 13.398727 4.229411 10.871946 32 H 4.832637 4.221260 4.845958 5.693921 5.970425 33 H 3.239206 3.840997 6.110762 4.615205 3.884416 34 H 2.644659 4.517349 5.147155 5.954846 4.136157 35 H 6.343090 4.880191 5.736294 4.917816 6.513315 36 H 6.020114 5.791847 4.338276 6.412949 6.495577 37 H 6.910565 4.657280 5.956007 5.393515 7.551898 38 H 3.705136 5.655957 5.087985 5.587575 3.185212 39 H 4.597553 7.261056 3.369265 7.389153 4.185263 40 H 4.720487 8.515658 2.161347 9.973188 6.024609 41 H 5.585755 9.420156 2.144185 9.811627 5.311002 42 H 1.080328 6.933973 4.875631 8.211486 3.150495 43 H 7.625570 1.079879 9.813995 2.942752 8.520086 44 H 3.135364 8.552937 5.900874 8.604920 1.080400 45 H 9.182667 2.744865 11.344053 2.162148 9.658350 46 H 7.219902 4.025237 8.806456 2.146489 6.912365 47 H 10.897032 5.075219 13.184309 3.404368 10.998781 48 H 9.324414 5.884773 11.092364 3.404938 8.705321 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755561 4.825368 6.829802 6.063760 6.962659 34 H 7.021077 6.359781 8.228117 7.669725 8.514569 35 H 6.211725 4.761083 7.162922 5.941613 7.047793 36 H 7.669633 6.422069 8.738479 7.660660 8.735790 37 H 6.492796 5.654249 7.607126 6.900887 7.786340 38 H 6.947042 5.176113 7.788347 6.252179 7.487612 39 H 8.782181 6.970315 9.663047 8.043109 9.335718 40 H 11.150580 10.206540 12.381125 11.534258 12.557965 41 H 11.193361 9.448707 12.122122 10.523920 11.818888 42 H 9.268758 8.446088 10.381107 9.651226 10.555552 43 H 2.929754 4.299349 4.258230 5.300102 5.283165 44 H 9.811739 8.161076 10.523033 8.996784 10.151559 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312132 0.000000 34 H 9.878808 2.593864 1.778320 0.000000 35 H 8.297143 3.058463 4.282393 4.730454 0.000000 36 H 10.023441 2.492838 4.743554 4.531049 1.775913 37 H 9.105255 2.474573 4.897819 4.856648 1.774434 38 H 8.654479 4.034882 2.571812 3.478964 3.480638 39 H 10.486106 4.305560 4.508530 4.617703 3.518804 40 H 13.917338 4.512080 6.141394 4.678338 6.463629 41 H 12.964238 5.796004 6.571737 6.158343 5.545976 42 H 11.835636 4.756173 3.632455 2.540781 6.741899 43 H 6.623134 5.156665 4.671498 5.291634 5.938292 44 H 11.136683 6.907494 4.774631 5.187816 7.120301 45 H 4.583693 6.828595 6.010761 7.074247 6.644165 46 H 4.597578 5.588908 4.280152 5.824739 3.959160 47 H 2.675653 8.947839 7.744593 9.086281 8.163111 48 H 2.675797 8.059327 6.514350 8.172768 6.186808 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149870 4.689407 2.394782 0.000000 40 H 4.973082 6.181359 6.023019 4.948314 0.000000 41 H 4.518755 6.285515 4.734762 2.494155 4.297952 42 H 6.246251 7.042847 4.522384 5.255260 4.317020 43 H 6.830493 5.623951 6.644442 8.318931 9.355293 44 H 7.183231 8.308084 3.709124 4.560075 6.823415 45 H 7.949812 6.655638 7.499283 9.293991 11.201521 46 H 5.630132 5.099332 4.217402 5.943336 9.439502 47 H 9.706590 8.493265 8.834693 10.723938 13.291025 48 H 7.930835 7.348425 6.307376 8.008319 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043218 0.000000 43 H 10.463365 7.604939 0.000000 44 H 5.541756 4.166382 9.360438 0.000000 45 H 11.636933 9.362776 2.295602 10.334173 0.000000 46 H 8.425468 7.825584 4.765770 7.322227 4.294798 47 H 13.175194 11.234720 4.715170 11.495820 2.455000 48 H 10.459454 10.012127 6.316033 8.902838 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0273304334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852103525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2053 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000501 -0.000003379 -0.000002206 2 9 0.000000371 -0.000002220 -0.000000398 3 9 -0.000000287 0.000001945 0.000000428 4 8 -0.000000252 0.000001598 0.000000544 5 7 0.000000329 -0.000000997 0.000003283 6 7 0.000000019 -0.000000450 -0.000001558 7 7 0.000000149 0.000000827 0.000003852 8 7 0.000000346 -0.000000867 0.000005434 9 7 -0.000000376 0.000001849 -0.000000492 10 6 0.000000055 0.000000184 0.000000120 11 6 0.000000061 -0.000000421 -0.000001673 12 6 0.000000294 -0.000001427 0.000001478 13 6 -0.000000037 0.000000662 0.000000203 14 6 -0.000000253 0.000001122 -0.000002995 15 6 0.000000214 -0.000001139 -0.000001844 16 6 -0.000000011 -0.000000603 0.000000063 17 6 -0.000000465 0.000002341 0.000000438 18 6 0.000000177 -0.000001463 -0.000001819 19 6 0.000000018 -0.000000183 -0.000000022 20 6 -0.000000495 0.000002785 0.000000671 21 6 0.000000015 -0.000001403 0.000004045 22 6 0.000000504 -0.000003117 -0.000002047 23 6 -0.000000246 0.000001518 0.000000313 24 6 0.000000097 -0.000000749 -0.000001473 25 6 -0.000000143 0.000000542 0.000005519 26 6 0.000000239 -0.000001630 -0.000001892 27 6 -0.000000183 0.000000780 -0.000000799 28 6 0.000000126 -0.000000995 -0.000001510 29 6 -0.000000369 0.000001466 -0.000000630 30 6 -0.000000207 0.000000570 -0.000000952 31 6 -0.000000017 0.000001412 -0.000000804 32 1 0.000000192 -0.000001352 -0.000002120 33 1 0.000000291 -0.000001430 0.000001557 34 1 0.000000432 -0.000002500 0.000001074 35 1 -0.000000415 0.000002112 -0.000002638 36 1 -0.000000354 0.000001695 -0.000002971 37 1 -0.000000212 0.000000688 -0.000004309 38 1 -0.000000262 0.000001760 0.000001868 39 1 -0.000000514 0.000003324 0.000000779 40 1 0.000000202 -0.000001164 -0.000000209 41 1 -0.000000677 0.000004109 0.000000903 42 1 0.000000561 -0.000002816 0.000003616 43 1 0.000000686 -0.000004236 -0.000002227 44 1 -0.000000109 0.000001552 0.000006398 45 1 0.000000447 -0.000002872 -0.000002489 46 1 -0.000000254 0.000001509 -0.000000464 47 1 0.000000269 -0.000001674 -0.000002010 48 1 -0.000000458 0.000002737 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000158 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= -6.37D-12 DEPred=-3.18D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00310 0.00324 0.00590 0.00721 Eigenvalues --- 0.00895 0.00971 0.01262 0.01460 0.01607 Eigenvalues --- 0.01748 0.01863 0.01953 0.02090 0.02103 Eigenvalues --- 0.02151 0.02162 0.02175 0.02198 0.02205 Eigenvalues --- 0.02213 0.02217 0.02224 0.02245 0.02262 Eigenvalues --- 0.02270 0.02287 0.02313 0.02333 0.02469 Eigenvalues --- 0.02510 0.02671 0.02822 0.03250 0.03930 Eigenvalues --- 0.04941 0.05158 0.05328 0.05557 0.05618 Eigenvalues --- 0.05695 0.05979 0.06473 0.06496 0.06999 Eigenvalues --- 0.07696 0.08307 0.08770 0.09309 0.12420 Eigenvalues --- 0.14511 0.15230 0.15841 0.15951 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16058 0.16085 0.16137 0.16400 0.17109 Eigenvalues --- 0.17798 0.19515 0.19714 0.21964 0.22128 Eigenvalues --- 0.22814 0.22844 0.23368 0.23911 0.24064 Eigenvalues --- 0.24404 0.24747 0.24868 0.25001 0.25199 Eigenvalues --- 0.25471 0.25843 0.26062 0.26668 0.27244 Eigenvalues --- 0.28513 0.29000 0.29689 0.30976 0.31954 Eigenvalues --- 0.32434 0.32957 0.33458 0.34513 0.34532 Eigenvalues --- 0.34593 0.34659 0.34836 0.34974 0.35048 Eigenvalues --- 0.35487 0.35488 0.35574 0.35598 0.35648 Eigenvalues --- 0.35721 0.35802 0.36044 0.36113 0.36235 Eigenvalues --- 0.36419 0.40468 0.41465 0.42095 0.42636 Eigenvalues --- 0.42973 0.43583 0.44277 0.45765 0.46407 Eigenvalues --- 0.46704 0.46870 0.47584 0.47779 0.47885 Eigenvalues --- 0.48313 0.49081 0.49851 0.50242 0.52391 Eigenvalues --- 0.52548 0.53655 0.54995 0.56475 0.61261 Eigenvalues --- 0.65181 0.65250 1.29185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.10111382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26867 0.73133 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 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 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0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.717098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762561 -1.702608 2.596036 2 9 0 -3.549746 -0.996948 1.767320 3 9 0 -6.992058 -0.956252 -1.398057 4 8 0 -0.814852 0.235620 -1.266407 5 7 0 -2.118011 2.018925 0.700430 6 7 0 1.555449 -1.053171 0.250013 7 7 0 -1.848164 2.725574 -0.421898 8 7 0 -3.657597 3.572017 0.623973 9 7 0 8.632072 0.992219 -1.669920 10 6 0 -1.513919 -0.222726 -0.135126 11 6 0 -0.878886 -1.581448 0.288223 12 6 0 -1.366051 0.817234 1.003288 13 6 0 -2.998717 -0.432968 -0.467661 14 6 0 -0.818766 -2.562040 -0.887477 15 6 0 0.489172 -1.409239 0.897572 16 6 0 -3.943089 -0.804533 0.487824 17 6 0 -3.470884 -0.248747 -1.767165 18 6 0 2.658568 -0.984784 1.075108 19 6 0 -5.286271 -0.986604 0.208964 20 6 0 -4.810119 -0.420895 -2.100115 21 6 0 -3.202455 2.529612 1.300654 22 6 0 2.416989 -1.301256 2.383382 23 6 0 -5.695595 -0.786911 -1.100049 24 6 0 3.953525 -0.574080 0.498791 25 6 0 -2.798473 3.644448 -0.421779 26 6 0 5.151768 -0.726318 1.207612 27 6 0 3.989673 -0.017022 -0.785375 28 6 0 6.357031 -0.323120 0.655843 29 6 0 5.189577 0.387676 -1.348642 30 6 0 6.378891 0.237047 -0.626887 31 6 0 7.624973 0.654419 -1.203904 32 1 0 -1.530677 -1.998287 1.060835 33 1 0 -0.311736 1.081048 1.105896 34 1 0 -1.733470 0.429165 1.952148 35 1 0 -0.159698 -2.178698 -1.667179 36 1 0 -1.814750 -2.714473 -1.309949 37 1 0 -0.436463 -3.527447 -0.547853 38 1 0 -1.011843 1.182619 -1.366698 39 1 0 -2.757860 0.030869 -2.532840 40 1 0 -5.983275 -1.271849 0.986454 41 1 0 -5.164094 -0.275459 -3.113368 42 1 0 -3.611604 2.120377 2.212921 43 1 0 3.101851 -1.308125 3.218281 44 1 0 -2.866362 4.390517 -1.200263 45 1 0 5.152434 -1.174138 2.195091 46 1 0 3.063252 0.096675 -1.335580 47 1 0 7.280172 -0.445761 1.210600 48 1 0 5.209126 0.820662 -2.342293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447552 0.000000 3 F 8.754653 4.676620 0.000000 4 O 4.600373 4.266424 6.292516 0.000000 5 N 5.073542 3.504799 6.083720 2.957507 0.000000 6 N 2.560131 5.326200 8.705481 3.094970 4.809881 7 N 5.960924 4.641684 6.400654 2.825032 1.353436 8 N 7.158806 4.711085 5.975989 4.773498 2.188211 9 N 9.348244 12.812810 15.747503 9.485759 11.056082 10 C 3.851190 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108515 6.372227 2.392219 3.829887 12 C 3.662982 2.939988 6.368960 2.406992 1.449561 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117732 6.399123 2.823208 5.019435 15 C 1.745161 4.152024 7.838617 3.014771 4.311447 16 C 5.233951 1.352351 3.588283 3.734316 3.368683 17 C 6.250864 3.613670 3.610466 2.745883 3.614087 18 C 2.534430 6.246797 9.962526 4.363109 5.654941 19 C 6.542106 2.333259 2.343747 4.864580 4.394612 20 C 7.399418 4.108215 2.353794 4.133792 4.587289 21 C 5.942310 3.574215 5.813379 4.189612 1.340555 22 C 1.715644 6.006168 10.146352 5.111530 5.867039 23 C 7.497155 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621487 11.115298 5.148685 6.605140 25 C 7.097830 5.186437 6.301246 4.033393 2.089188 26 C 4.705954 8.723695 12.422354 6.530440 7.787379 27 C 4.968842 8.019934 11.038837 4.835150 6.607306 28 C 6.079921 9.991680 13.521004 7.446015 8.792810 29 C 6.287149 9.380948 12.255644 6.006917 7.762765 30 C 6.759634 10.287507 13.446223 7.222113 8.782607 31 C 8.190716 11.680306 14.706786 8.450441 10.020684 32 H 2.775466 2.361872 6.079364 3.304362 4.075886 33 H 3.335172 3.903878 7.419371 2.568209 2.075246 34 H 3.345029 2.316640 6.387174 3.352673 2.059613 35 H 4.387736 4.968375 6.946074 2.533530 5.201980 36 H 4.787810 3.928064 5.468420 3.115243 5.151567 37 H 3.827759 4.632060 7.092934 3.849697 5.928579 38 H 5.213090 4.584053 6.351277 0.972456 2.489184 39 H 6.457840 4.491645 4.493391 2.328317 3.849131 40 H 6.948569 2.570483 2.608283 5.836133 5.084415 41 H 8.352203 5.191126 2.597541 4.752723 5.393317 42 H 5.821968 3.149620 5.825142 4.845602 2.128084 43 H 2.452566 6.815120 11.105016 6.151108 6.682498 44 H 8.044075 6.188566 6.756361 4.634246 3.130034 45 H 4.439710 8.714490 12.666762 7.041157 8.080163 46 H 4.897776 7.386187 10.110480 3.881209 5.889471 47 H 6.780734 10.858217 14.517652 8.492895 9.729378 48 H 7.108159 9.844312 12.365997 6.147204 8.023773 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979116 2.254852 0.000000 9 N 7.612381 10.695673 12.765315 0.000000 10 C 3.202966 2.981012 4.423987 10.333093 0.000000 11 C 2.491290 4.471489 5.864484 10.045715 1.558402 12 C 3.549789 2.430093 3.603317 10.350803 1.548989 13 C 4.651896 3.361883 4.203058 11.779297 1.536036 14 C 3.034381 5.406967 6.926045 10.127354 2.553754 15 C 1.297330 4.929586 6.487177 8.869376 2.546891 16 C 5.509292 4.204517 4.387965 12.884830 2.574380 17 C 5.475411 3.645484 4.511169 12.166798 2.548321 18 C 1.379250 6.026476 7.801403 6.864872 4.410787 19 C 6.842167 5.098905 4.858584 14.183307 3.864265 20 C 6.814935 4.635715 4.969136 13.523108 3.842576 21 C 6.047960 2.199929 1.323503 12.298126 3.533834 22 C 2.314101 6.502037 7.984040 7.766372 4.791466 23 C 7.380461 5.253586 5.111355 14.448948 4.328487 24 C 2.458085 6.737579 8.668042 5.389379 5.515273 25 C 6.440153 1.321899 1.355337 11.800404 4.085007 26 C 3.735952 7.973074 9.819431 4.831777 6.818206 27 C 2.840964 6.460208 8.564356 4.832479 5.545688 28 C 4.873691 8.819370 10.745506 3.509287 7.911231 29 C 4.223579 7.473582 9.607483 3.509909 6.839742 30 C 5.069438 8.597629 10.649778 2.595193 7.921468 31 C 6.470615 9.728389 11.796182 1.159968 9.242891 32 H 3.327891 4.961267 5.978539 10.939909 2.140846 33 H 2.962061 2.720153 4.199043 9.365080 2.164534 34 H 3.988931 3.304957 3.917120 10.994583 2.197698 35 H 2.807875 5.334185 7.110232 9.346118 2.829651 36 H 4.068371 5.512156 6.830527 11.090772 2.771192 37 H 3.275111 6.411633 7.883608 10.194348 3.500348 38 H 3.768753 1.993187 4.083138 9.650558 1.934902 39 H 5.246337 3.541901 4.828532 11.462957 2.713068 40 H 7.577766 5.921317 5.385463 15.026333 4.725859 41 H 7.554431 5.219732 5.571384 13.929276 4.711315 42 H 6.373606 3.227732 2.152703 12.894060 3.924760 43 H 3.356631 7.350121 8.731343 7.731069 5.807646 44 H 7.161665 2.101098 2.150310 11.999291 4.923985 45 H 4.090998 8.429992 10.129711 5.633763 7.125683 46 H 2.471785 5.645169 7.815860 5.650268 4.742742 47 H 5.836448 9.800456 11.667111 3.491821 8.899256 48 H 4.855991 7.557906 9.746151 3.492574 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910755 3.075936 0.000000 15 C 1.507497 2.900036 3.870702 2.495206 0.000000 16 C 3.167456 3.088196 1.393861 3.839489 4.492049 17 C 3.566394 3.638962 1.394844 3.627520 4.912190 18 C 3.672707 4.410213 5.889780 4.293172 2.217647 19 C 4.448052 4.387813 2.448925 4.862385 5.831684 20 C 4.744011 4.798508 2.438489 4.688912 6.168099 21 C 4.829576 2.528447 3.456201 6.032811 5.413421 22 C 3.915481 4.550170 6.181605 4.770556 2.436343 23 C 5.075360 5.073683 2.792551 5.194202 6.529099 24 C 4.940781 5.521608 7.020513 5.352428 3.585841 25 C 5.612389 3.475024 4.082588 6.531203 6.171633 26 C 6.159976 6.701213 8.326043 6.588365 4.722532 27 C 5.225218 5.707808 7.007963 5.441381 4.126025 28 C 7.353709 7.814546 9.423606 7.673765 5.972425 29 C 6.586579 6.977991 8.276337 6.709223 5.510734 30 C 7.537882 7.935881 9.402861 7.727163 6.302620 31 C 8.918586 9.259413 10.704544 9.041154 7.719751 32 H 1.093397 2.820917 2.634704 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183624 2.624192 34 H 2.746184 1.089004 2.863494 4.224626 3.071156 35 H 2.167379 4.190738 3.542096 1.090530 2.755186 36 H 2.171114 4.245626 2.704901 1.092567 3.447440 37 H 2.163717 4.705998 4.018380 1.092479 2.726328 38 H 3.224362 2.424006 2.714049 3.780132 3.754689 39 H 3.753467 3.880684 2.130288 3.631871 4.938103 40 H 5.161218 5.067870 3.424289 5.643436 6.474515 41 H 5.624895 5.706660 3.422490 5.391189 7.023711 42 H 4.987557 2.864245 3.752428 6.271957 5.568186 43 H 4.950375 5.420838 7.181155 5.813844 3.495998 44 H 6.467613 4.458130 4.880597 7.254552 7.021231 45 H 6.338680 6.919292 8.607023 6.861758 4.846116 46 H 4.581843 5.060458 6.146648 4.726481 3.725672 47 H 8.289197 8.740441 10.415003 8.629795 6.866146 48 H 7.053626 7.377389 8.512022 7.063614 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796355 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510805 4.147631 6.837648 4.230585 4.780722 22 C 6.655108 7.280237 1.367515 8.010450 8.550314 23 C 2.364938 2.384115 8.634958 1.385980 1.384980 24 C 7.899983 7.769314 1.475714 9.253540 9.142168 25 C 4.683050 4.173627 7.310934 5.294678 4.836377 26 C 9.123631 9.133865 2.510061 10.488932 10.501121 27 C 8.072789 7.528447 2.483908 9.379335 8.906626 28 C 10.312733 10.122471 3.780505 11.670750 11.502613 29 C 9.391462 8.693893 3.763538 10.679802 10.060439 30 C 10.434114 9.927451 4.269714 11.758910 11.304744 31 C 11.781789 11.146794 5.704916 13.091577 12.513633 32 H 2.751930 3.850049 4.310124 3.981667 4.820219 33 H 4.138134 4.472477 3.618192 5.461289 5.724490 34 H 2.923811 4.160704 4.696642 4.203033 5.158411 35 H 4.565787 3.833883 4.109524 5.587732 4.990363 36 H 3.377822 3.005267 5.356388 4.164623 3.854491 37 H 4.558871 4.630799 4.321847 5.527141 5.584716 38 H 3.997528 2.873337 4.912429 5.045689 4.187608 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411882 4.633965 7.088843 4.058779 5.147502 43 H 7.572329 8.317319 2.212293 8.917395 9.574538 44 H 5.567542 4.712706 8.037165 6.062616 5.266650 45 H 9.261744 9.535063 2.740362 10.627626 10.875138 46 H 7.295601 6.557478 2.672965 8.560003 7.927318 47 H 11.252231 11.157558 4.654904 12.617895 12.535414 48 H 9.716679 8.764529 4.630725 10.951186 10.098781 21 22 23 24 25 21 C 0.000000 22 C 6.886653 0.000000 23 C 4.793584 8.843804 0.000000 24 C 7.841168 2.537993 9.783001 0.000000 25 C 2.091132 7.715566 5.337631 8.014543 0.000000 26 C 8.966759 3.031832 11.090278 1.400496 9.217638 27 C 7.909712 3.763457 9.720914 1.400251 7.721236 28 C 9.996881 4.411925 12.188686 2.421671 10.036241 29 C 9.057199 4.946488 10.951184 2.421943 8.676093 30 C 10.038597 5.208143 12.127060 2.794186 9.791653 31 C 11.270419 6.619395 13.398723 4.229411 10.871993 32 H 4.832621 4.221262 4.845967 5.693921 5.970420 33 H 3.239216 3.841000 6.110762 4.615243 3.884414 34 H 2.644662 4.517369 5.147153 5.954885 4.136158 35 H 6.343073 4.880191 5.736277 4.917807 6.513308 36 H 6.020082 5.791846 4.338262 6.412941 6.495570 37 H 6.910546 4.657280 5.955999 5.393500 7.551891 38 H 3.705123 5.655936 5.087995 5.587568 3.185204 39 H 4.597505 7.261051 3.369265 7.389144 4.185233 40 H 4.720465 8.515674 2.161347 9.973198 6.024621 41 H 5.585699 9.420156 2.144185 9.811618 5.310977 42 H 1.080328 6.934014 4.875563 8.211547 3.150495 43 H 7.625600 1.079879 9.814005 2.942753 8.520084 44 H 3.135364 8.552928 5.900878 8.604932 1.080400 45 H 9.182698 2.744863 11.344057 2.162149 9.658349 46 H 7.219972 4.025239 8.806453 2.146489 6.912420 47 H 10.897083 5.075218 13.184310 3.404368 10.998799 48 H 9.324497 5.884775 11.092358 3.404938 8.705388 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073794 7.527298 8.390851 33 H 5.755588 4.825430 6.829838 6.063824 6.962712 34 H 7.021109 6.359833 8.228156 7.669779 8.514618 35 H 6.211723 4.761060 7.162915 5.941589 7.047777 36 H 7.669631 6.422051 8.738473 7.660641 8.735776 37 H 6.492789 5.654218 7.607113 6.900854 7.786316 38 H 6.947029 5.176121 7.788339 6.252189 7.487614 39 H 8.782172 6.970304 9.663036 8.043096 9.335705 40 H 11.150592 10.206550 12.381137 11.534267 12.557976 41 H 11.193353 9.448692 12.122110 10.523902 11.818873 42 H 9.268819 8.446162 10.381178 9.651309 10.555634 43 H 2.929752 4.299353 4.258231 5.300106 5.283167 44 H 9.811741 8.161111 10.523045 8.996828 10.151589 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276989 3.312123 0.000000 34 H 9.878860 2.593856 1.778320 0.000000 35 H 8.297125 3.058463 4.282406 4.730458 0.000000 36 H 10.023425 2.492837 4.743557 4.531042 1.775913 37 H 9.105228 2.474573 4.897823 4.856646 1.774434 38 H 8.654484 4.034882 2.571806 3.478962 3.480644 39 H 10.486092 4.305573 4.508526 4.617698 3.518807 40 H 13.917349 4.512081 6.141396 4.678339 6.463605 41 H 12.964219 5.796019 6.571733 6.158338 5.545968 42 H 11.835725 4.756149 3.632470 2.540785 6.741874 43 H 6.623137 5.156666 4.671497 5.291653 5.938292 44 H 11.136721 6.907491 4.774627 5.187817 7.120296 45 H 4.583693 6.828597 6.010771 7.074269 6.644171 46 H 4.597578 5.588905 4.280227 5.824796 3.959127 47 H 2.675653 8.947840 7.744622 9.086316 8.163109 48 H 2.675796 8.059324 6.514424 8.172829 6.186777 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979347 4.815214 0.000000 39 H 3.149893 4.689422 2.394784 0.000000 40 H 4.973051 6.181338 6.023029 4.948314 0.000000 41 H 4.518763 6.285522 4.734769 2.494155 4.297952 42 H 6.246204 7.042819 4.522369 5.255204 4.316972 43 H 6.830493 5.623951 6.644419 8.318925 9.355312 44 H 7.183230 8.308080 3.709118 4.560050 6.823435 45 H 7.949817 6.655643 7.499263 9.293984 11.201534 46 H 5.630107 5.099293 4.217421 5.943325 9.439510 47 H 9.706587 8.493257 8.834681 10.723928 13.291038 48 H 7.930810 7.348384 6.307396 8.008305 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043146 0.000000 43 H 10.463365 7.604988 0.000000 44 H 5.541739 4.166383 9.360428 0.000000 45 H 11.636929 9.362826 2.295597 10.334162 0.000000 46 H 8.425452 7.825658 4.765774 7.322275 4.294798 47 H 13.175184 11.234789 4.715170 11.495825 2.455000 48 H 10.459432 10.012218 6.316037 8.902898 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0270675029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849473651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003338 -0.000002285 2 9 0.000000363 -0.000002207 -0.000000308 3 9 -0.000000294 0.000001943 0.000000427 4 8 -0.000000230 0.000001595 0.000000713 5 7 0.000000020 -0.000000804 0.000002927 6 7 0.000000025 -0.000000416 -0.000001461 7 7 -0.000000097 0.000000343 0.000003818 8 7 0.000000380 -0.000000775 0.000005553 9 7 -0.000000479 0.000001862 -0.000000432 10 6 0.000000002 0.000000089 0.000000160 11 6 0.000000007 -0.000000272 -0.000001798 12 6 0.000000351 -0.000001304 0.000001420 13 6 -0.000000101 0.000000716 0.000000126 14 6 -0.000000231 0.000001097 -0.000003046 15 6 0.000000253 -0.000001261 -0.000001780 16 6 0.000000134 -0.000000561 0.000000038 17 6 -0.000000383 0.000002367 0.000000573 18 6 0.000000204 -0.000001451 -0.000001760 19 6 -0.000000051 -0.000000157 -0.000000051 20 6 -0.000000491 0.000002756 0.000000653 21 6 0.000000413 -0.000001498 0.000004145 22 6 0.000000534 -0.000003187 -0.000002101 23 6 -0.000000236 0.000001547 0.000000299 24 6 0.000000159 -0.000000801 -0.000001468 25 6 0.000000031 0.000000569 0.000005605 26 6 0.000000226 -0.000001700 -0.000002034 27 6 -0.000000172 0.000000915 -0.000000775 28 6 0.000000008 -0.000001066 -0.000001661 29 6 -0.000000299 0.000001521 -0.000000457 30 6 -0.000000160 0.000000630 -0.000000984 31 6 0.000000023 0.000001377 -0.000000828 32 1 0.000000193 -0.000001375 -0.000002078 33 1 0.000000297 -0.000001439 0.000001597 34 1 0.000000397 -0.000002512 0.000001059 35 1 -0.000000413 0.000002114 -0.000002627 36 1 -0.000000351 0.000001680 -0.000002973 37 1 -0.000000185 0.000000683 -0.000004335 38 1 -0.000000305 0.000001783 0.000001853 39 1 -0.000000558 0.000003259 0.000000734 40 1 0.000000201 -0.000001140 -0.000000203 41 1 -0.000000665 0.000004086 0.000000912 42 1 0.000000511 -0.000002738 0.000003626 43 1 0.000000694 -0.000004207 -0.000002238 44 1 -0.000000157 0.000001574 0.000006377 45 1 0.000000453 -0.000002998 -0.000002480 46 1 -0.000000293 0.000001599 -0.000000434 47 1 0.000000294 -0.000001768 -0.000002040 48 1 -0.000000475 0.000002871 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000060 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= 3.77D-11 DEPred=-6.72D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00313 0.00338 0.00498 0.00615 Eigenvalues --- 0.00866 0.00966 0.01137 0.01401 0.01499 Eigenvalues --- 0.01745 0.01868 0.01947 0.02097 0.02103 Eigenvalues --- 0.02141 0.02158 0.02168 0.02195 0.02206 Eigenvalues --- 0.02214 0.02217 0.02223 0.02239 0.02255 Eigenvalues --- 0.02266 0.02280 0.02289 0.02324 0.02459 Eigenvalues --- 0.02507 0.02694 0.02774 0.03431 0.03917 Eigenvalues --- 0.04847 0.05003 0.05268 0.05522 0.05613 Eigenvalues --- 0.05690 0.06031 0.06415 0.06532 0.07028 Eigenvalues --- 0.07667 0.08253 0.08434 0.09314 0.12281 Eigenvalues --- 0.14554 0.14845 0.15512 0.15959 0.15973 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16030 0.16085 0.16148 0.16367 0.17101 Eigenvalues --- 0.17498 0.19302 0.19829 0.21960 0.22211 Eigenvalues --- 0.22815 0.23022 0.23331 0.23877 0.24092 Eigenvalues --- 0.24216 0.24764 0.24775 0.24952 0.25063 Eigenvalues --- 0.25375 0.25844 0.25997 0.26569 0.27048 Eigenvalues --- 0.28364 0.29036 0.29653 0.30546 0.31929 Eigenvalues --- 0.32478 0.32704 0.32947 0.34434 0.34518 Eigenvalues --- 0.34534 0.34594 0.34671 0.34882 0.35052 Eigenvalues --- 0.35432 0.35489 0.35542 0.35575 0.35648 Eigenvalues --- 0.35716 0.35762 0.36023 0.36053 0.36188 Eigenvalues --- 0.36276 0.40260 0.41304 0.42055 0.42632 Eigenvalues --- 0.42867 0.43474 0.44225 0.45794 0.46232 Eigenvalues --- 0.46576 0.46844 0.47470 0.47766 0.47875 Eigenvalues --- 0.47981 0.48900 0.49900 0.50513 0.51868 Eigenvalues --- 0.52513 0.53598 0.55056 0.56349 0.60796 Eigenvalues --- 0.63765 0.64911 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.24962417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87342 0.12658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 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0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92652 -0.00000 0.00000 -0.00001 -0.00001 -2.92653 D90 0.21671 0.00000 0.00000 -0.00001 -0.00001 0.21670 D91 0.22980 0.00000 0.00000 -0.00001 -0.00001 0.22979 D92 -2.91015 0.00000 0.00000 -0.00001 -0.00001 -2.91016 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 -0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 -0.00000 0.00000 0.00000 -0.01146 D113 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000026 0.000004 NO Predicted change in Energy=-2.709038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702627 2.596023 2 9 0 -3.549739 -0.996929 1.767325 3 9 0 -6.992069 -0.956242 -1.398033 4 8 0 -0.814858 0.235603 -1.266430 5 7 0 -2.117994 2.018918 0.700417 6 7 0 1.555446 -1.053184 0.250003 7 7 0 -1.848173 2.725554 -0.421925 8 7 0 -3.657544 3.572048 0.624011 9 7 0 8.632065 0.992255 -1.669890 10 6 0 -1.513919 -0.222738 -0.135142 11 6 0 -0.878890 -1.581462 0.288205 12 6 0 -1.366036 0.817223 1.003268 13 6 0 -2.998721 -0.432973 -0.467665 14 6 0 -0.818770 -2.562052 -0.887497 15 6 0 0.489167 -1.409257 0.897558 16 6 0 -3.943089 -0.804523 0.487829 17 6 0 -3.470894 -0.248762 -1.767169 18 6 0 2.658560 -0.984793 1.075103 19 6 0 -5.286274 -0.986588 0.208979 20 6 0 -4.810132 -0.420906 -2.100109 21 6 0 -3.202400 2.529636 1.300681 22 6 0 2.416976 -1.301267 2.383376 23 6 0 -5.695605 -0.786907 -1.100034 24 6 0 3.953517 -0.574080 0.498794 25 6 0 -2.798460 3.644451 -0.421775 26 6 0 5.151756 -0.726300 1.207625 27 6 0 3.989670 -0.017032 -0.785376 28 6 0 6.357020 -0.323092 0.655863 29 6 0 5.189574 0.387674 -1.348637 30 6 0 6.378883 0.237065 -0.626871 31 6 0 7.624967 0.654448 -1.203881 32 1 0 -1.530684 -1.998300 1.060816 33 1 0 -0.311718 1.081033 1.105865 34 1 0 -1.733447 0.429158 1.952132 35 1 0 -0.159700 -2.178710 -1.667196 36 1 0 -1.814754 -2.714482 -1.309970 37 1 0 -0.436471 -3.527461 -0.547873 38 1 0 -1.011856 1.182600 -1.366727 39 1 0 -2.757873 0.030842 -2.532851 40 1 0 -5.983275 -1.271821 0.986476 41 1 0 -5.164112 -0.275479 -3.113362 42 1 0 -3.611524 2.120416 2.212966 43 1 0 3.101834 -1.308133 3.218278 44 1 0 -2.866360 4.390516 -1.200261 45 1 0 5.152419 -1.174111 2.195108 46 1 0 3.063252 0.096650 -1.335590 47 1 0 7.280157 -0.445718 1.210629 48 1 0 5.209126 0.820653 -2.342292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073534 3.504785 6.083723 2.957509 0.000000 6 N 2.560131 5.326194 8.705483 3.094977 4.809869 7 N 5.960928 4.641661 6.400631 2.825028 1.353436 8 N 7.158788 4.711087 5.976047 4.773520 2.188211 9 N 9.348244 12.812793 15.747512 9.485761 11.056046 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392220 3.829887 12 C 3.662976 2.939982 6.368962 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855147 14 C 3.920981 4.117752 6.399133 2.823204 5.019436 15 C 1.745161 4.152020 7.838613 3.014779 4.311442 16 C 5.233938 1.352351 3.588283 3.734315 3.368676 17 C 6.250857 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246783 9.962523 4.363116 5.654922 19 C 6.542091 2.333259 2.343746 4.864580 4.394607 20 C 7.399409 4.108216 2.353794 4.133792 4.587297 21 C 5.942288 3.574222 5.813433 4.189630 1.340555 22 C 1.715644 6.006150 10.146341 5.111537 5.867021 23 C 7.497142 3.587561 1.341007 4.989479 4.890151 24 C 3.981741 7.621472 11.115299 5.148690 6.605114 25 C 7.097826 5.186423 6.301256 4.033405 2.089188 26 C 4.705953 8.723677 12.422352 6.530444 7.787345 27 C 4.968842 8.019923 11.038843 4.835155 6.607286 28 C 6.079920 9.991661 13.521004 7.446018 8.792773 29 C 6.287149 9.380935 12.255652 6.006921 7.762740 30 C 6.759634 10.287491 13.446228 7.222116 8.782575 31 C 8.190716 11.680289 14.706793 8.450443 10.020649 32 H 2.775465 2.361882 6.079355 3.304361 4.075888 33 H 3.335174 3.903874 7.419372 2.568206 2.075247 34 H 3.345012 2.316635 6.387179 3.352672 2.059612 35 H 4.387737 4.968391 6.946089 2.533527 5.201979 36 H 4.787810 3.928092 5.468433 3.115235 5.151571 37 H 3.827761 4.632081 7.092941 3.849695 5.928580 38 H 5.213102 4.584046 6.351266 0.972456 2.489187 39 H 6.457836 4.491646 4.493391 2.328317 3.849145 40 H 6.948553 2.570484 2.608283 5.836132 5.084407 41 H 8.352194 5.191126 2.597541 4.752722 5.393329 42 H 5.821934 3.149643 5.825223 4.845622 2.128084 43 H 2.452566 6.815097 11.105001 6.151114 6.682477 44 H 8.044076 6.188549 6.756361 4.634257 3.130033 45 H 4.439709 8.714469 12.666757 7.041160 8.080127 46 H 4.897776 7.386180 10.110488 3.881215 5.889461 47 H 6.780733 10.858195 14.517652 8.492897 9.729337 48 H 7.108160 9.844302 12.366008 6.147207 8.023752 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695660 12.765257 0.000000 10 C 3.202964 2.981005 4.424007 10.333085 0.000000 11 C 2.491290 4.471485 5.864499 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350769 1.548989 13 C 4.651897 3.361866 4.203094 11.779295 1.536036 14 C 3.034384 5.406959 6.926073 10.127365 2.553755 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509290 4.204493 4.387990 12.884823 2.574380 17 C 5.475415 3.645471 4.511228 12.166807 2.548321 18 C 1.379250 6.026476 7.801375 6.864872 4.410783 19 C 6.842166 5.098879 4.858619 14.183304 3.864265 20 C 6.814938 4.635699 4.969202 13.523120 3.842575 21 C 6.047944 2.199929 1.323503 12.298065 3.533853 22 C 2.314101 6.502038 7.984006 7.766372 4.791461 23 C 7.380463 5.253564 5.111410 14.448954 4.328487 24 C 2.458086 6.737575 8.668005 5.389379 5.515267 25 C 6.440152 1.321899 1.355337 11.800374 4.085015 26 C 3.735953 7.973063 9.819377 4.831777 6.818198 27 C 2.840963 6.460208 8.564330 4.832480 5.545684 28 C 4.873692 8.819357 10.745446 3.509287 7.911222 29 C 4.223579 7.473578 9.607449 3.509909 6.839737 30 C 5.069438 8.597618 10.649727 2.595193 7.921461 31 C 6.470616 9.728377 11.796127 1.159968 9.242883 32 H 3.327891 4.961262 5.978554 10.939910 2.140846 33 H 2.962041 2.720163 4.199034 9.365039 2.164533 34 H 3.988909 3.304957 3.917118 10.994542 2.197698 35 H 2.807879 5.334178 7.110258 9.346130 2.829652 36 H 4.068374 5.512144 6.830565 11.090783 2.771193 37 H 3.275115 6.411627 7.883632 10.194366 3.500348 38 H 3.768765 1.993184 4.083156 9.650562 1.934901 39 H 5.246343 3.541897 4.828595 11.462971 2.713067 40 H 7.577764 5.921289 5.385488 15.026326 4.725859 41 H 7.554436 5.219720 5.571460 13.929295 4.711314 42 H 6.373582 3.227732 2.152703 12.893983 3.924784 43 H 3.356631 7.350121 8.731299 7.731069 5.807641 44 H 7.161670 2.101098 2.150310 11.999271 4.923991 45 H 4.090999 8.429979 10.129651 5.633763 7.125675 46 H 2.471782 5.645176 7.815851 5.650269 4.742740 47 H 5.836449 9.800440 11.667042 3.491821 8.899247 48 H 4.855990 7.557905 9.746126 3.492575 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839505 4.492046 17 C 3.566389 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410192 5.889776 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831681 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829590 2.528447 3.456238 6.032836 5.413414 22 C 3.915481 4.550152 6.181597 4.770560 2.436343 23 C 5.075359 5.073685 2.792551 5.194211 6.529096 24 C 4.940782 5.521582 7.020510 5.352435 3.585841 25 C 5.612396 3.475025 4.082597 6.531214 6.171636 26 C 6.159978 6.701182 8.326038 6.588377 4.722532 27 C 5.225217 5.707785 7.007963 5.441383 4.126024 28 C 7.353711 7.814512 9.423602 7.673778 5.972426 29 C 6.586578 6.977965 8.276337 6.709228 5.510733 30 C 7.537883 7.935850 9.402859 7.727173 6.302620 31 C 8.918587 9.259380 10.704542 9.041165 7.719751 32 H 1.093397 2.820921 2.634699 2.149549 2.110314 33 H 2.842381 1.091653 3.462397 4.183618 2.624186 34 H 2.746182 1.089004 2.863495 4.224626 3.071141 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726328 38 H 3.224363 2.424009 2.714041 3.780128 3.754701 39 H 3.753460 3.880689 2.130288 3.631861 4.938103 40 H 5.161221 5.067868 3.424289 5.643454 6.474511 41 H 5.624889 5.706664 3.422490 5.391186 7.023709 42 H 4.987575 2.864245 3.752480 6.271990 5.568174 43 H 4.950374 5.420818 7.181146 5.813849 3.495998 44 H 6.467619 4.458132 4.880601 7.254561 7.021238 45 H 6.338683 6.919260 8.607016 6.861773 4.846117 46 H 4.581840 5.060442 6.146650 4.726477 3.725671 47 H 8.289200 8.740405 10.414997 8.629810 6.866147 48 H 7.053624 7.377367 8.512024 7.063615 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796356 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510835 4.147685 6.837613 4.230624 4.780782 22 C 6.655095 7.280234 1.367515 8.010436 8.550308 23 C 2.364938 2.384115 8.634955 1.385980 1.384980 24 C 7.899975 7.769318 1.475714 9.253534 9.142172 25 C 4.683046 4.173651 7.310924 5.294676 4.836400 26 C 9.123620 9.133868 2.510061 10.488923 10.501123 27 C 8.072784 7.528454 2.483908 9.379334 8.906635 28 C 10.312723 10.122475 3.780505 11.670742 11.502618 29 C 9.391458 8.693902 3.763538 10.679801 10.060449 30 C 10.434106 9.927458 4.269714 11.758905 11.304752 31 C 11.781782 11.146802 5.704916 13.091573 12.513644 32 H 2.751930 3.850038 4.310124 3.981663 4.820208 33 H 4.138133 4.472479 3.618168 5.461288 5.724493 34 H 2.923811 4.160709 4.696612 4.203034 5.158416 35 H 4.565803 3.833889 4.109529 5.587750 4.990372 36 H 3.377845 3.005263 5.356392 4.164646 3.854491 37 H 4.558886 4.630796 4.321855 5.527155 5.584714 38 H 3.997519 2.873329 4.912442 5.045678 4.187598 39 H 3.350683 1.082981 6.586851 3.865955 2.145485 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411935 4.634033 7.088795 4.058846 5.147582 43 H 7.572313 8.317313 2.212293 8.917378 9.574530 44 H 5.567533 4.712722 8.037163 6.062606 5.266665 45 H 9.261731 9.535064 2.740362 10.627614 10.875138 46 H 7.295600 6.557487 2.672965 8.560005 7.927328 47 H 11.252219 11.157561 4.654904 12.617885 12.535418 48 H 9.716677 8.764540 4.630725 10.951188 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886613 0.000000 23 C 4.793637 8.843794 0.000000 24 C 7.841124 2.537993 9.783001 0.000000 25 C 2.091132 7.715554 5.337642 8.014527 0.000000 26 C 8.966700 3.031831 11.090275 1.400496 9.217610 27 C 7.909679 3.763458 9.720918 1.400251 7.721228 28 C 9.996817 4.411924 12.188686 2.421671 10.036209 29 C 9.057159 4.946488 10.951190 2.421943 8.676079 30 C 10.038542 5.208143 12.127063 2.794186 9.791627 31 C 11.270361 6.619395 13.398728 4.229411 10.871965 32 H 4.832637 4.221261 4.845959 5.693921 5.970425 33 H 3.239205 3.840984 6.110763 4.615210 3.884415 34 H 2.644659 4.517339 5.147157 5.954850 4.136157 35 H 6.343095 4.880195 5.736291 4.917815 6.513320 36 H 6.020119 5.791850 4.338274 6.412947 6.495583 37 H 6.910567 4.657287 5.956006 5.393511 7.551901 38 H 3.705139 5.655949 5.087984 5.587578 3.185215 39 H 4.597559 7.261052 3.369265 7.389152 4.185268 40 H 4.720494 8.515657 2.161347 9.973190 6.024612 41 H 5.585764 9.420152 2.144185 9.811625 5.311008 42 H 1.080328 6.933958 4.875642 8.211489 3.150495 43 H 7.625551 1.079879 9.813992 2.942753 8.520067 44 H 3.135364 8.552923 5.900879 8.604925 1.080400 45 H 9.182633 2.744861 11.344052 2.162148 9.658317 46 H 7.219955 4.025240 8.806460 2.146489 6.912425 47 H 10.897011 5.075217 13.184308 3.404368 10.998761 48 H 9.324465 5.884776 11.092367 3.404938 8.705380 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148833 8.073796 7.527298 8.390852 33 H 5.755550 4.825399 6.829798 6.063790 6.962672 34 H 7.021068 6.359804 8.228113 7.669747 8.514579 35 H 6.211736 4.761063 7.162929 5.941594 7.047788 36 H 7.669643 6.422053 8.738486 7.660645 8.735785 37 H 6.492808 5.654223 7.607133 6.900862 7.786331 38 H 6.947036 5.176132 7.788345 6.252198 7.487620 39 H 8.782179 6.970315 9.663045 8.043110 9.335717 40 H 11.150579 10.206546 12.381125 11.534264 12.557969 41 H 11.193360 9.448705 12.122120 10.523918 11.818887 42 H 9.268742 8.446117 10.381097 9.651256 10.555564 43 H 2.929750 4.299354 4.258229 5.300107 5.283167 44 H 9.811724 8.161112 10.523024 8.996824 10.151575 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276948 3.312129 0.000000 34 H 9.878820 2.593861 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730454 0.000000 36 H 10.023435 2.492838 4.743554 4.531048 1.775913 37 H 9.105245 2.474573 4.897819 4.856646 1.774434 38 H 8.654489 4.034882 2.571812 3.478964 3.480641 39 H 10.486106 4.305561 4.508529 4.617703 3.518805 40 H 13.917342 4.512080 6.141395 4.678339 6.463625 41 H 12.964236 5.796005 6.571737 6.158344 5.545974 42 H 11.835651 4.756172 3.632452 2.540780 6.741902 43 H 6.623137 5.156666 4.671482 5.291621 5.938297 44 H 11.136703 6.907495 4.774630 5.187816 7.120308 45 H 4.583693 6.828600 6.010734 7.074226 6.644187 46 H 4.597578 5.588902 4.280203 5.824775 3.959122 47 H 2.675653 8.947842 7.744580 9.086270 8.163125 48 H 2.675797 8.059323 6.514392 8.172801 6.186779 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149876 4.689410 2.394780 0.000000 40 H 4.973078 6.181357 6.023018 4.948314 0.000000 41 H 4.518756 6.285516 4.734760 2.494155 4.297952 42 H 6.246255 7.042848 4.522386 5.255266 4.317031 43 H 6.830497 5.623959 6.644432 8.318925 9.355291 44 H 7.183238 8.308089 3.709127 4.560080 6.823419 45 H 7.949831 6.655666 7.499270 9.293990 11.201519 46 H 5.630103 5.099289 4.217436 5.943338 9.439510 47 H 9.706602 8.493281 8.834686 10.723937 13.291024 48 H 7.930811 7.348388 6.307405 8.008320 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043228 0.000000 43 H 10.463360 7.604918 0.000000 44 H 5.541762 4.166383 9.360419 0.000000 45 H 11.636933 9.362742 2.295591 10.334140 0.000000 46 H 8.425466 7.825632 4.765776 7.322288 4.294798 47 H 13.175193 11.234698 4.715167 11.495798 2.455000 48 H 10.459451 10.012174 6.316039 8.902901 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627301 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 3103.0270808715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849608094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2146 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3039 1919. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000489 -0.000003340 -0.000002297 2 9 0.000000322 -0.000002189 -0.000000445 3 9 -0.000000411 0.000001931 0.000000406 4 8 -0.000000167 0.000001519 0.000000526 5 7 0.000000223 -0.000000905 0.000003300 6 7 0.000000010 -0.000000371 -0.000001518 7 7 0.000000181 0.000000699 0.000003999 8 7 0.000000207 -0.000000778 0.000005434 9 7 -0.000000405 0.000001886 -0.000000492 10 6 -0.000000093 0.000000175 0.000000321 11 6 0.000000120 -0.000000510 -0.000001717 12 6 0.000000234 -0.000001260 0.000001392 13 6 -0.000000151 0.000000618 0.000000012 14 6 -0.000000291 0.000001174 -0.000003036 15 6 0.000000138 -0.000001068 -0.000001713 16 6 0.000000095 -0.000000581 0.000000084 17 6 -0.000000342 0.000002336 0.000000596 18 6 0.000000123 -0.000001466 -0.000001792 19 6 -0.000000009 -0.000000157 -0.000000035 20 6 -0.000000530 0.000002754 0.000000649 21 6 0.000000366 -0.000001638 0.000003965 22 6 0.000000553 -0.000003178 -0.000002008 23 6 -0.000000091 0.000001543 0.000000399 24 6 0.000000141 -0.000000811 -0.000001507 25 6 -0.000000126 0.000000472 0.000005500 26 6 0.000000339 -0.000001640 -0.000001943 27 6 -0.000000172 0.000000872 -0.000000885 28 6 0.000000070 -0.000001094 -0.000001677 29 6 -0.000000248 0.000001560 -0.000000424 30 6 -0.000000133 0.000000645 -0.000001032 31 6 -0.000000176 0.000001310 -0.000000706 32 1 0.000000232 -0.000001387 -0.000002122 33 1 0.000000302 -0.000001426 0.000001576 34 1 0.000000425 -0.000002447 0.000001006 35 1 -0.000000416 0.000002100 -0.000002642 36 1 -0.000000350 0.000001706 -0.000002972 37 1 -0.000000211 0.000000688 -0.000004321 38 1 -0.000000240 0.000001786 0.000001866 39 1 -0.000000535 0.000003279 0.000000778 40 1 0.000000200 -0.000001157 -0.000000198 41 1 -0.000000696 0.000004101 0.000000880 42 1 0.000000504 -0.000002731 0.000003632 43 1 0.000000685 -0.000004275 -0.000002252 44 1 -0.000000148 0.000001565 0.000006377 45 1 0.000000472 -0.000003004 -0.000002518 46 1 -0.000000267 0.000001623 -0.000000414 47 1 0.000000271 -0.000001790 -0.000002047 48 1 -0.000000493 0.000002862 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001756 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 0.000000058 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -4.18D-11 DEPred=-2.71D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00321 0.00506 0.00604 Eigenvalues --- 0.00876 0.00950 0.01198 0.01397 0.01500 Eigenvalues --- 0.01730 0.01860 0.01944 0.02094 0.02103 Eigenvalues --- 0.02150 0.02160 0.02178 0.02193 0.02206 Eigenvalues --- 0.02207 0.02217 0.02219 0.02238 0.02254 Eigenvalues --- 0.02269 0.02279 0.02289 0.02325 0.02476 Eigenvalues --- 0.02511 0.02654 0.02747 0.03412 0.03913 Eigenvalues --- 0.04934 0.05200 0.05278 0.05567 0.05613 Eigenvalues --- 0.05693 0.06010 0.06413 0.06531 0.06971 Eigenvalues --- 0.07670 0.08306 0.08397 0.09311 0.12355 Eigenvalues --- 0.14594 0.15213 0.15553 0.15938 0.15958 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16028 0.16078 0.16151 0.16404 0.17094 Eigenvalues --- 0.17466 0.19623 0.20298 0.21967 0.22222 Eigenvalues --- 0.22793 0.23015 0.23311 0.23888 0.23978 Eigenvalues --- 0.24183 0.24743 0.24822 0.24983 0.25141 Eigenvalues --- 0.25416 0.25848 0.25983 0.26526 0.27315 Eigenvalues --- 0.28478 0.29102 0.29663 0.30534 0.31930 Eigenvalues --- 0.32503 0.32740 0.33666 0.34509 0.34524 Eigenvalues --- 0.34565 0.34586 0.34696 0.34871 0.35062 Eigenvalues --- 0.35396 0.35489 0.35536 0.35577 0.35647 Eigenvalues --- 0.35721 0.35765 0.36025 0.36055 0.36215 Eigenvalues --- 0.36370 0.40271 0.41410 0.42052 0.42655 Eigenvalues --- 0.42965 0.43510 0.44292 0.45863 0.46346 Eigenvalues --- 0.46588 0.46822 0.47420 0.47748 0.47827 Eigenvalues --- 0.47989 0.49099 0.49895 0.50156 0.51817 Eigenvalues --- 0.52526 0.53595 0.55007 0.56389 0.61091 Eigenvalues --- 0.64503 0.65381 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.91450845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83813441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 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A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.477026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702618 2.596031 2 9 0 -3.549741 -0.996928 1.767327 3 9 0 -6.992065 -0.956247 -1.398036 4 8 0 -0.814855 0.235606 -1.266422 5 7 0 -2.118001 2.018924 0.700415 6 7 0 1.555447 -1.053176 0.250009 7 7 0 -1.848170 2.725562 -0.421923 8 7 0 -3.657574 3.572029 0.623977 9 7 0 8.632068 0.992246 -1.669898 10 6 0 -1.513918 -0.222732 -0.135135 11 6 0 -0.878888 -1.581455 0.288216 12 6 0 -1.366041 0.817232 1.003273 13 6 0 -2.998719 -0.432971 -0.467661 14 6 0 -0.818768 -2.562048 -0.887483 15 6 0 0.489170 -1.409246 0.897568 16 6 0 -3.943088 -0.804523 0.487831 17 6 0 -3.470890 -0.248762 -1.767166 18 6 0 2.658564 -0.984790 1.075106 19 6 0 -5.286272 -0.986591 0.208978 20 6 0 -4.810127 -0.420907 -2.100108 21 6 0 -3.202428 2.529625 1.300657 22 6 0 2.416984 -1.301263 2.383380 23 6 0 -5.695601 -0.786910 -1.100035 24 6 0 3.953521 -0.574081 0.498794 25 6 0 -2.798471 3.644444 -0.421793 26 6 0 5.151766 -0.726338 1.207608 27 6 0 3.989668 -0.016997 -0.785361 28 6 0 6.357029 -0.323133 0.655843 29 6 0 5.189572 0.387707 -1.348624 30 6 0 6.378887 0.237059 -0.626874 31 6 0 7.624970 0.654440 -1.203887 32 1 0 -1.530681 -1.998292 1.060829 33 1 0 -0.311724 1.081045 1.105873 34 1 0 -1.733454 0.429169 1.952137 35 1 0 -0.159697 -2.178708 -1.667183 36 1 0 -1.814751 -2.714478 -1.309956 37 1 0 -0.436469 -3.527455 -0.547857 38 1 0 -1.011850 1.182604 -1.366720 39 1 0 -2.757869 0.030844 -2.532847 40 1 0 -5.983274 -1.271826 0.986474 41 1 0 -5.164106 -0.275480 -3.113362 42 1 0 -3.611563 2.120401 2.212935 43 1 0 3.101845 -1.308131 3.218279 44 1 0 -2.866368 4.390507 -1.200282 45 1 0 5.152433 -1.174180 2.195077 46 1 0 3.063246 0.096714 -1.335562 47 1 0 7.280171 -0.445790 1.210596 48 1 0 5.209120 0.820714 -2.342266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754645 4.676620 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073543 3.504788 6.083720 2.957508 0.000000 6 N 2.560131 5.326196 8.705482 3.094973 4.809874 7 N 5.960933 4.641669 6.400639 2.825030 1.353436 8 N 7.158803 4.711077 5.976007 4.773508 2.188211 9 N 9.348243 12.812798 15.747510 9.485761 11.056059 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372226 2.392219 3.829887 12 C 3.662984 2.939983 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117746 6.399130 2.823204 5.019435 15 C 1.745161 4.152022 7.838615 3.014775 4.311445 16 C 5.233945 1.352351 3.588283 3.734316 3.368678 17 C 6.250861 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246789 9.962525 4.363114 5.654932 19 C 6.542098 2.333259 2.343746 4.864580 4.394607 20 C 7.399413 4.108215 2.353794 4.133793 4.587293 21 C 5.942304 3.574211 5.813399 4.189620 1.340555 22 C 1.715644 6.006159 10.146347 5.111536 5.867035 23 C 7.497148 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115299 5.148688 6.605127 25 C 7.097834 5.186423 6.301241 4.033398 2.089188 26 C 4.705953 8.723687 12.422354 6.530446 7.787375 27 C 4.968841 8.019923 11.038841 4.835149 6.607278 28 C 6.079920 9.991671 13.521005 7.446020 8.792801 29 C 6.287148 9.380936 12.255650 6.006916 7.762735 30 C 6.759633 10.287496 13.446227 7.222115 8.782587 31 C 8.190715 11.680295 14.706792 8.450443 10.020662 32 H 2.775466 2.361879 6.079358 3.304361 4.075888 33 H 3.335180 3.903876 7.419372 2.568207 2.075246 34 H 3.345024 2.316636 6.387177 3.352672 2.059612 35 H 4.387734 4.968386 6.946085 2.533526 5.201979 36 H 4.787809 3.928083 5.468429 3.115235 5.151567 37 H 3.827758 4.632074 7.092937 3.849694 5.928579 38 H 5.213101 4.584048 6.351270 0.972456 2.489186 39 H 6.457839 4.491645 4.493391 2.328318 3.849140 40 H 6.948560 2.570484 2.608282 5.836133 5.084407 41 H 8.352199 5.191126 2.597541 4.752723 5.393324 42 H 5.821954 3.149623 5.825176 4.845611 2.128084 43 H 2.452566 6.815108 11.105008 6.151114 6.682494 44 H 8.044082 6.188550 6.756350 4.634251 3.130034 45 H 4.439710 8.714483 12.666759 7.041164 8.080169 46 H 4.897774 7.386174 10.110485 3.881203 5.889432 47 H 6.780734 10.858209 14.517653 8.492901 9.729375 48 H 7.108158 9.844299 12.366005 6.147200 8.023734 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612382 10.695663 12.765283 0.000000 10 C 3.202964 2.981008 4.423994 10.333088 0.000000 11 C 2.491290 4.471487 5.864489 10.045717 1.558402 12 C 3.549778 2.430094 3.603318 10.350780 1.548989 13 C 4.651896 3.361873 4.203070 11.779296 1.536036 14 C 3.034383 5.406961 6.926055 10.127363 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204502 4.387968 12.884825 2.574380 17 C 5.475413 3.645477 4.511193 12.166806 2.548321 18 C 1.379249 6.026480 7.801392 6.864871 4.410785 19 C 6.842166 5.098889 4.858591 14.183306 3.864265 20 C 6.814936 4.635706 4.969161 13.523117 3.842576 21 C 6.047950 2.199929 1.323503 12.298090 3.533841 22 C 2.314101 6.502045 7.984030 7.766371 4.791465 23 C 7.380462 5.253572 5.111372 14.448953 4.328487 24 C 2.458086 6.737580 8.668026 5.389378 5.515270 25 C 6.440152 1.321899 1.355337 11.800387 4.085009 26 C 3.735950 7.973085 9.819423 4.831777 6.818205 27 C 2.840966 6.460191 8.564324 4.832479 5.545681 28 C 4.873690 8.819377 10.745492 3.509287 7.911229 29 C 4.223581 7.473564 9.607448 3.509909 6.839735 30 C 5.069438 8.597623 10.649751 2.595193 7.921464 31 C 6.470616 9.728381 11.796153 1.159968 9.242886 32 H 3.327891 4.961265 5.978544 10.939911 2.140846 33 H 2.962048 2.720158 4.199040 9.365052 2.164534 34 H 3.988917 3.304957 3.917119 10.994555 2.197698 35 H 2.807876 5.334180 7.110241 9.346127 2.829651 36 H 4.068373 5.512146 6.830539 11.090780 2.771191 37 H 3.275115 6.411629 7.883616 10.194363 3.500347 38 H 3.768759 1.993186 4.083146 9.650560 1.934901 39 H 5.246340 3.541900 4.828561 11.462968 2.713068 40 H 7.577764 5.921299 5.385463 15.026329 4.725859 41 H 7.554434 5.219725 5.571415 13.929291 4.711315 42 H 6.373591 3.227732 2.152703 12.894015 3.924770 43 H 3.356631 7.350129 8.731330 7.731066 5.807646 44 H 7.161668 2.101098 2.150310 11.999282 4.923986 45 H 4.090994 8.430013 10.129713 5.633763 7.125684 46 H 2.471789 5.645138 7.815819 5.650269 4.742732 47 H 5.836447 9.800469 11.667102 3.491821 8.899256 48 H 4.855995 7.557877 9.746107 3.492575 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870701 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839500 4.492047 17 C 3.566391 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410203 5.889778 4.293173 2.217647 19 C 4.448053 4.387812 2.448925 4.862395 5.831682 20 C 4.744008 4.798510 2.438489 4.688912 6.168097 21 C 4.829581 2.528447 3.456215 6.032820 5.413417 22 C 3.915481 4.550164 6.181602 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194208 6.529097 24 C 4.940782 5.521593 7.020512 5.352431 3.585841 25 C 5.612391 3.475024 4.082587 6.531204 6.171635 26 C 6.159975 6.701206 8.326043 6.588361 4.722530 27 C 5.225220 5.707781 7.007961 5.441394 4.126026 28 C 7.353708 7.814535 9.423606 7.673764 5.972424 29 C 6.586581 6.977963 8.276335 6.709237 5.510735 30 C 7.537883 7.935861 9.402860 7.727170 6.302620 31 C 8.918587 9.259391 10.704544 9.041162 7.719751 32 H 1.093397 2.820921 2.634700 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624190 34 H 2.746184 1.089004 2.863496 4.224627 3.071147 35 H 2.167379 4.190735 3.542103 1.090530 2.755185 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780127 3.754696 39 H 3.753462 3.880688 2.130288 3.631862 4.938103 40 H 5.161220 5.067868 3.424289 5.643449 6.474513 41 H 5.624891 5.706663 3.422490 5.391186 7.023710 42 H 4.987564 2.864245 3.752450 6.271971 5.568178 43 H 4.950375 5.420833 7.181152 5.813845 3.495998 44 H 6.467614 4.458131 4.880593 7.254552 7.021235 45 H 6.338676 6.919293 8.607023 6.861748 4.846113 46 H 4.581847 5.060422 6.146644 4.726502 3.725675 47 H 8.289196 8.740434 10.415003 8.629791 6.866144 48 H 7.053630 7.377356 8.512020 7.063633 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510813 4.147655 6.837632 4.230597 4.780747 22 C 6.655101 7.280237 1.367515 8.010443 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769317 1.475714 9.253536 9.142171 25 C 4.683041 4.173635 7.310933 5.294668 4.836381 26 C 9.123627 9.133868 2.510061 10.488929 10.501123 27 C 8.072783 7.528451 2.483908 9.379333 8.906632 28 C 10.312729 10.122475 3.780504 11.670747 11.502618 29 C 9.391457 8.693899 3.763538 10.679800 10.060446 30 C 10.434109 9.927457 4.269713 11.758907 11.304750 31 C 11.781785 11.146801 5.704916 13.091575 12.513642 32 H 2.751930 3.850042 4.310124 3.981664 4.820211 33 H 4.138133 4.472479 3.618181 5.461288 5.724492 34 H 2.923811 4.160708 4.696625 4.203034 5.158415 35 H 4.565798 3.833886 4.109524 5.587745 4.990369 36 H 3.377837 3.005261 5.356389 4.164638 3.854489 37 H 4.558880 4.630795 4.321850 5.527149 5.584713 38 H 3.997523 2.873333 4.912438 5.045683 4.187603 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411902 4.633996 7.088819 4.058804 5.147538 43 H 7.572322 8.317318 2.212293 8.917387 9.574535 44 H 5.567530 4.712708 8.037169 6.062601 5.266649 45 H 9.261740 9.535065 2.740362 10.627621 10.875139 46 H 7.295595 6.557482 2.672964 8.560000 7.927324 47 H 11.252228 11.157563 4.654904 12.617892 12.535418 48 H 9.716674 8.764536 4.630725 10.951185 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886638 0.000000 23 C 4.793604 8.843799 0.000000 24 C 7.841147 2.537993 9.783001 0.000000 25 C 2.091132 7.715568 5.337628 8.014538 0.000000 26 C 8.966744 3.031833 11.090278 1.400496 9.217643 27 C 7.909677 3.763455 9.720917 1.400251 7.721215 28 C 9.996861 4.411925 12.188687 2.421671 10.036242 29 C 9.057161 4.946486 10.951188 2.421943 8.676070 30 C 10.038567 5.208142 12.127063 2.794186 9.791641 31 C 11.270386 6.619394 13.398727 4.229411 10.871979 32 H 4.832627 4.221261 4.845961 5.693921 5.970421 33 H 3.239212 3.840998 6.110762 4.615225 3.884416 34 H 2.644660 4.517356 5.147156 5.954864 4.136157 35 H 6.343081 4.880190 5.736287 4.917810 6.513311 36 H 6.020097 5.791847 4.338269 6.412944 6.495570 37 H 6.910554 4.657282 5.956003 5.393507 7.551893 38 H 3.705131 5.655948 5.087989 5.587575 3.185209 39 H 4.597531 7.261053 3.369265 7.389150 4.185248 40 H 4.720471 8.515665 2.161347 9.973193 6.024607 41 H 5.585728 9.420155 2.144185 9.811623 5.310986 42 H 1.080328 6.933990 4.875597 8.211517 3.150495 43 H 7.625582 1.079879 9.813999 2.942751 8.520085 44 H 3.135364 8.552935 5.900869 8.604933 1.080400 45 H 9.182693 2.744866 11.344055 2.162148 9.658365 46 H 7.219929 4.025236 8.806456 2.146489 6.912386 47 H 10.897068 5.075219 13.184311 3.404368 10.998806 48 H 9.324451 5.884772 11.092364 3.404938 8.705353 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073794 7.527301 8.390852 33 H 5.755580 4.825395 6.829825 6.063789 6.962686 34 H 7.021095 6.359802 8.228138 7.669748 8.514592 35 H 6.211718 4.761075 7.162914 5.941603 7.047784 36 H 7.669628 6.422062 8.738472 7.660653 8.735782 37 H 6.492787 5.654238 7.607115 6.900874 7.786327 38 H 6.947041 5.176118 7.788350 6.252186 7.487618 39 H 8.782178 6.970311 9.663044 8.043106 9.335714 40 H 11.150586 10.206545 12.381132 11.534263 12.557972 41 H 11.193358 9.448702 12.122118 10.523914 11.818883 42 H 9.268794 8.446121 10.381147 9.651264 10.555595 43 H 2.929754 4.299348 4.258230 5.300102 5.283164 44 H 9.811754 8.161096 10.523054 8.996810 10.151584 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276962 3.312129 0.000000 34 H 9.878833 2.593861 1.778320 0.000000 35 H 8.297133 3.058463 4.282398 4.730456 0.000000 36 H 10.023433 2.492838 4.743555 4.531046 1.775913 37 H 9.105241 2.474573 4.897822 4.856647 1.774434 38 H 8.654486 4.034882 2.571809 3.478964 3.480640 39 H 10.486103 4.305565 4.508528 4.617702 3.518805 40 H 13.917345 4.512080 6.141395 4.678340 6.463620 41 H 12.964232 5.796009 6.571735 6.158343 5.545973 42 H 11.835683 4.756159 3.632462 2.540782 6.741886 43 H 6.623133 5.156667 4.671496 5.291639 5.938291 44 H 11.136714 6.907491 4.774630 5.187816 7.120298 45 H 4.583693 6.828593 6.010775 7.074262 6.644159 46 H 4.597578 5.588909 4.280179 5.824760 3.959152 47 H 2.675653 8.947838 7.744615 9.086302 8.163104 48 H 2.675797 8.059328 6.514380 8.172793 6.186798 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149877 4.689411 2.394783 0.000000 40 H 4.973069 6.181350 6.023023 4.948314 0.000000 41 H 4.518756 6.285516 4.734765 2.494155 4.297952 42 H 6.246227 7.042831 4.522377 5.255235 4.316992 43 H 6.830494 5.623953 6.644431 8.318927 9.355301 44 H 7.183226 8.308080 3.709121 4.560062 6.823417 45 H 7.949807 6.655630 7.499280 9.293988 11.201528 46 H 5.630126 5.099322 4.217408 5.943333 9.439506 47 H 9.706583 8.493253 8.834695 10.723935 13.291033 48 H 7.930827 7.348412 6.307386 8.008316 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043184 0.000000 43 H 10.463364 7.604958 0.000000 44 H 5.541742 4.166383 9.360434 0.000000 45 H 11.636931 9.362809 2.295604 10.334185 0.000000 46 H 8.425463 7.825612 4.765769 7.322245 4.294797 47 H 13.175191 11.234762 4.715171 11.495841 2.455000 48 H 10.459448 10.012167 6.316032 8.902868 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273156432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851955208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2732 1901. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000460 -0.000003348 -0.000002278 2 9 0.000000359 -0.000002219 -0.000000295 3 9 -0.000000333 0.000001941 0.000000403 4 8 -0.000000309 0.000001636 0.000000624 5 7 -0.000000018 -0.000000762 0.000003121 6 7 -0.000000116 -0.000000429 -0.000001446 7 7 -0.000000052 0.000000464 0.000003635 8 7 0.000000342 -0.000000896 0.000005574 9 7 -0.000000304 0.000001904 -0.000000515 10 6 0.000000012 0.000000096 0.000000165 11 6 0.000000014 -0.000000239 -0.000001715 12 6 0.000000374 -0.000001478 0.000001347 13 6 -0.000000066 0.000000709 0.000000216 14 6 -0.000000228 0.000001070 -0.000003045 15 6 0.000000348 -0.000001287 -0.000001870 16 6 0.000000206 -0.000000534 -0.000000013 17 6 -0.000000471 0.000002379 0.000000486 18 6 0.000000229 -0.000001411 -0.000001755 19 6 -0.000000166 -0.000000167 -0.000000105 20 6 -0.000000443 0.000002766 0.000000633 21 6 0.000000274 -0.000001396 0.000004130 22 6 0.000000521 -0.000003220 -0.000002052 23 6 -0.000000187 0.000001529 0.000000389 24 6 0.000000129 -0.000000802 -0.000001441 25 6 0.000000119 0.000000559 0.000005651 26 6 0.000000300 -0.000001665 -0.000001981 27 6 -0.000000160 0.000000899 -0.000000860 28 6 0.000000037 -0.000000926 -0.000001864 29 6 -0.000000006 0.000001475 -0.000000379 30 6 0.000000046 0.000000697 -0.000001108 31 6 -0.000000578 0.000001201 -0.000000552 32 1 0.000000222 -0.000001379 -0.000002079 33 1 0.000000287 -0.000001423 0.000001584 34 1 0.000000402 -0.000002505 0.000001075 35 1 -0.000000429 0.000002101 -0.000002608 36 1 -0.000000352 0.000001680 -0.000002966 37 1 -0.000000191 0.000000670 -0.000004330 38 1 -0.000000271 0.000001790 0.000001857 39 1 -0.000000509 0.000003282 0.000000759 40 1 0.000000222 -0.000001145 -0.000000185 41 1 -0.000000670 0.000004085 0.000000919 42 1 0.000000548 -0.000002726 0.000003611 43 1 0.000000698 -0.000004215 -0.000002225 44 1 -0.000000148 0.000001574 0.000006382 45 1 0.000000445 -0.000002944 -0.000002452 46 1 -0.000000309 0.000001550 -0.000000462 47 1 0.000000236 -0.000001734 -0.000002007 48 1 -0.000000511 0.000002792 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000099 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 4.00D-11 DEPred=-1.48D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00311 0.00358 0.00554 0.00616 Eigenvalues --- 0.00874 0.00950 0.01188 0.01452 0.01510 Eigenvalues --- 0.01738 0.01867 0.01949 0.02095 0.02103 Eigenvalues --- 0.02150 0.02162 0.02176 0.02196 0.02207 Eigenvalues --- 0.02214 0.02217 0.02227 0.02238 0.02256 Eigenvalues --- 0.02267 0.02281 0.02290 0.02325 0.02470 Eigenvalues --- 0.02510 0.02686 0.02791 0.03360 0.03926 Eigenvalues --- 0.04956 0.05158 0.05289 0.05568 0.05614 Eigenvalues --- 0.05691 0.06009 0.06465 0.06513 0.06958 Eigenvalues --- 0.07713 0.08295 0.08456 0.09310 0.12332 Eigenvalues --- 0.14609 0.15232 0.15662 0.15957 0.15962 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16029 0.16084 0.16143 0.16416 0.17109 Eigenvalues --- 0.17658 0.19621 0.19834 0.21978 0.22189 Eigenvalues --- 0.22842 0.22961 0.23347 0.23951 0.24057 Eigenvalues --- 0.24306 0.24744 0.24849 0.24978 0.25140 Eigenvalues --- 0.25444 0.25849 0.25969 0.26652 0.27295 Eigenvalues --- 0.28473 0.29040 0.29679 0.30617 0.31956 Eigenvalues --- 0.32453 0.32721 0.33542 0.34516 0.34530 Eigenvalues --- 0.34583 0.34644 0.34726 0.34898 0.35057 Eigenvalues --- 0.35434 0.35489 0.35544 0.35587 0.35654 Eigenvalues --- 0.35728 0.35799 0.36033 0.36070 0.36260 Eigenvalues --- 0.36359 0.40190 0.41322 0.42069 0.42664 Eigenvalues --- 0.42892 0.43526 0.44328 0.45865 0.46487 Eigenvalues --- 0.46560 0.46828 0.47555 0.47783 0.47882 Eigenvalues --- 0.48045 0.49159 0.49902 0.50241 0.52071 Eigenvalues --- 0.52532 0.53612 0.54975 0.56398 0.61160 Eigenvalues --- 0.64634 0.65242 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.90334022D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20993 0.79007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.279351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702619 2.596028 2 9 0 -3.549741 -0.996937 1.767324 3 9 0 -6.992066 -0.956243 -1.398039 4 8 0 -0.814856 0.235610 -1.266422 5 7 0 -2.118002 2.018920 0.700421 6 7 0 1.555448 -1.053178 0.250007 7 7 0 -1.848174 2.725561 -0.421916 8 7 0 -3.657569 3.572033 0.623995 9 7 0 8.632070 0.992241 -1.669900 10 6 0 -1.513919 -0.222733 -0.135136 11 6 0 -0.878887 -1.581456 0.288210 12 6 0 -1.366042 0.817228 1.003275 13 6 0 -2.998720 -0.432971 -0.467663 14 6 0 -0.818766 -2.562045 -0.887492 15 6 0 0.489170 -1.409248 0.897563 16 6 0 -3.943089 -0.804527 0.487828 17 6 0 -3.470891 -0.248756 -1.767166 18 6 0 2.658564 -0.984790 1.075105 19 6 0 -5.286273 -0.986593 0.208975 20 6 0 -4.810129 -0.420900 -2.100109 21 6 0 -3.202424 2.529625 1.300670 22 6 0 2.416982 -1.301263 2.383378 23 6 0 -5.695602 -0.786906 -1.100037 24 6 0 3.953521 -0.574081 0.498793 25 6 0 -2.798471 3.644447 -0.421778 26 6 0 5.151762 -0.726306 1.207621 27 6 0 3.989673 -0.017031 -0.785377 28 6 0 6.357025 -0.323102 0.655857 29 6 0 5.189578 0.387672 -1.348639 30 6 0 6.378888 0.237056 -0.626876 31 6 0 7.624972 0.654435 -1.203888 32 1 0 -1.530680 -1.998297 1.060822 33 1 0 -0.311726 1.081041 1.105876 34 1 0 -1.733456 0.429162 1.952138 35 1 0 -0.159697 -2.178702 -1.667191 36 1 0 -1.814750 -2.714475 -1.309965 37 1 0 -0.436466 -3.527454 -0.547869 38 1 0 -1.011852 1.182608 -1.366716 39 1 0 -2.757870 0.030853 -2.532847 40 1 0 -5.983274 -1.271831 0.986470 41 1 0 -5.164108 -0.275469 -3.113362 42 1 0 -3.611557 2.120400 2.212949 43 1 0 3.101841 -1.308132 3.218279 44 1 0 -2.866369 4.390513 -1.200264 45 1 0 5.152425 -1.174120 2.195103 46 1 0 3.063255 0.096656 -1.335589 47 1 0 7.280164 -0.445733 1.210621 48 1 0 5.209130 0.820653 -2.342293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073538 3.504789 6.083718 2.957508 0.000000 6 N 2.560130 5.326196 8.705484 3.094975 4.809875 7 N 5.960928 4.641669 6.400635 2.825029 1.353436 8 N 7.158796 4.711084 5.976016 4.773511 2.188211 9 N 9.348244 12.812800 15.747511 9.485763 11.056064 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372228 2.392219 3.829887 12 C 3.662979 2.939984 6.368960 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920982 4.117746 6.399132 2.823204 5.019435 15 C 1.745161 4.152022 7.838616 3.014776 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246789 9.962526 4.363115 5.654931 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587291 21 C 5.942297 3.574218 5.813406 4.189623 1.340555 22 C 1.715644 6.006157 10.146346 5.111536 5.867031 23 C 7.497147 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621478 11.115301 5.148690 6.605128 25 C 7.097828 5.186426 6.301244 4.033400 2.089188 26 C 4.705953 8.723684 12.422354 6.530444 7.787361 27 C 4.968842 8.019929 11.038844 4.835156 6.607299 28 C 6.079920 9.991668 13.521006 7.446019 8.792790 29 C 6.287150 9.380942 12.255652 6.006923 7.762755 30 C 6.759634 10.287498 13.446229 7.222118 8.782591 31 C 8.190716 11.680297 14.706793 8.450445 10.020666 32 H 2.775465 2.361880 6.079360 3.304361 4.075889 33 H 3.335175 3.903876 7.419371 2.568207 2.075246 34 H 3.345019 2.316636 6.387175 3.352672 2.059612 35 H 4.387737 4.968386 6.946087 2.533526 5.201979 36 H 4.787811 3.928084 5.468432 3.115235 5.151568 37 H 3.827762 4.632075 7.092941 3.849694 5.928580 38 H 5.213098 4.584049 6.351270 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849138 40 H 6.948558 2.570483 2.608283 5.836133 5.084407 41 H 8.352198 5.191126 2.597541 4.752723 5.393322 42 H 5.821947 3.149633 5.825187 4.845615 2.128084 43 H 2.452566 6.815105 11.105007 6.151114 6.682489 44 H 8.044077 6.188553 6.756352 4.634252 3.130033 45 H 4.439709 8.714476 12.666760 7.041161 8.080142 46 H 4.897777 7.386185 10.110489 3.881216 5.889471 47 H 6.780733 10.858203 14.517654 8.492898 9.729355 48 H 7.108160 9.844308 12.366008 6.147209 8.023766 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612382 10.695670 12.765285 0.000000 10 C 3.202966 2.981007 4.423999 10.333090 0.000000 11 C 2.491290 4.471487 5.864493 10.045716 1.558402 12 C 3.549780 2.430094 3.603318 10.350784 1.548989 13 C 4.651897 3.361871 4.203077 11.779298 1.536036 14 C 3.034382 5.406960 6.926060 10.127360 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204500 4.387976 12.884827 2.574380 17 C 5.475415 3.645473 4.511201 12.166807 2.548321 18 C 1.379249 6.026480 7.801389 6.864872 4.410786 19 C 6.842167 5.098886 4.858599 14.183307 3.864265 20 C 6.814938 4.635701 4.969170 13.523119 3.842576 21 C 6.047951 2.199929 1.323503 12.298092 3.533845 22 C 2.314101 6.502041 7.984023 7.766372 4.791464 23 C 7.380464 5.253568 5.111381 14.448954 4.328487 24 C 2.458086 6.737582 8.668024 5.389379 5.515271 25 C 6.440154 1.321899 1.355336 11.800392 4.085011 26 C 3.735953 7.973072 9.819402 4.831777 6.818202 27 C 2.840963 6.460214 8.564346 4.832479 5.545688 28 C 4.873692 8.819367 10.745474 3.509287 7.911227 29 C 4.223579 7.473586 9.607469 3.509909 6.839741 30 C 5.069438 8.597628 10.649753 2.595193 7.921466 31 C 6.470616 9.728387 11.796155 1.159968 9.242888 32 H 3.327890 4.961264 5.978549 10.939910 2.140846 33 H 2.962050 2.720160 4.199038 9.365057 2.164534 34 H 3.988918 3.304957 3.917118 10.994559 2.197698 35 H 2.807876 5.334178 7.110246 9.346124 2.829651 36 H 4.068372 5.512145 6.830547 11.090777 2.771192 37 H 3.275113 6.411628 7.883621 10.194358 3.500348 38 H 3.768761 1.993185 4.083149 9.650563 1.934901 39 H 5.246342 3.541896 4.828568 11.462969 2.713067 40 H 7.577765 5.921296 5.385472 15.026330 4.725859 41 H 7.554436 5.219720 5.571424 13.929292 4.711315 42 H 6.373592 3.227732 2.152703 12.894016 3.924775 43 H 3.356631 7.350126 8.731320 7.731069 5.807644 44 H 7.161670 2.101098 2.150310 11.999287 4.923988 45 H 4.090999 8.429987 10.129677 5.633763 7.125679 46 H 2.471783 5.645181 7.815862 5.650268 4.742744 47 H 5.836449 9.800450 11.667072 3.491822 8.899252 48 H 4.855991 7.557913 9.746143 3.492574 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839501 4.492047 17 C 3.566392 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410202 5.889779 4.293174 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831683 20 C 4.744009 4.798509 2.438489 4.688914 6.168098 21 C 4.829585 2.528447 3.456222 6.032825 5.413417 22 C 3.915481 4.550161 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521594 7.020513 5.352431 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171635 26 C 6.159978 6.701195 8.326041 6.588372 4.722532 27 C 5.225217 5.707797 7.007966 5.441380 4.126025 28 C 7.353710 7.814527 9.423605 7.673772 5.972426 29 C 6.586579 6.977978 8.276339 6.709224 5.510734 30 C 7.537883 7.935864 9.402862 7.727168 6.302620 31 C 8.918587 9.259395 10.704545 9.041160 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754696 39 H 3.753462 3.880686 2.130288 3.631864 4.938104 40 H 5.161221 5.067868 3.424289 5.643450 6.474513 41 H 5.624892 5.706661 3.422490 5.391189 7.023711 42 H 4.987568 2.864246 3.752459 6.271977 5.568179 43 H 4.950374 5.420829 7.181150 5.813847 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021235 45 H 6.338682 6.919273 8.607020 6.861768 4.846117 46 H 4.581841 5.060453 6.146652 4.726476 3.725672 47 H 8.289199 8.740420 10.415001 8.629804 6.866146 48 H 7.053625 7.377379 8.512027 7.063613 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147661 6.837629 4.230604 4.780754 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634958 1.385979 1.384979 24 C 7.899979 7.769318 1.475714 9.253537 9.142172 25 C 4.683044 4.173637 7.310931 5.294671 4.836384 26 C 9.123624 9.133869 2.510061 10.488928 10.501124 27 C 8.072788 7.528455 2.483908 9.379337 8.906635 28 C 10.312728 10.122476 3.780505 11.670746 11.502619 29 C 9.391462 8.693902 3.763538 10.679804 10.060449 30 C 10.434111 9.927459 4.269714 11.758909 11.304752 31 C 11.781786 11.146803 5.704916 13.091577 12.513644 32 H 2.751931 3.850043 4.310124 3.981666 4.820213 33 H 4.138133 4.472478 3.618179 5.461287 5.724491 34 H 2.923810 4.160706 4.696625 4.203033 5.158413 35 H 4.565799 3.833888 4.109526 5.587746 4.990371 36 H 3.377838 3.005264 5.356390 4.164640 3.854492 37 H 4.558882 4.630797 4.321851 5.527152 5.584716 38 H 3.997523 2.873332 4.912438 5.045682 4.187602 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411913 4.634005 7.088816 4.058816 5.147548 43 H 7.572319 8.317317 2.212293 8.917385 9.574534 44 H 5.567532 4.712710 8.037168 6.062603 5.266651 45 H 9.261736 9.535065 2.740362 10.627619 10.875140 46 H 7.295603 6.557487 2.672965 8.560007 7.927328 47 H 11.252224 11.157562 4.654904 12.617890 12.535419 48 H 9.716681 8.764540 4.630725 10.951190 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793612 8.843798 0.000000 24 C 7.841145 2.537993 9.783002 0.000000 25 C 2.091132 7.715562 5.337631 8.014539 0.000000 26 C 8.966725 3.031831 11.090278 1.400496 9.217626 27 C 7.909697 3.763458 9.720919 1.400251 7.721238 28 C 9.996845 4.411924 12.188688 2.421671 10.036227 29 C 9.057180 4.946488 10.951191 2.421943 8.676093 30 C 10.038568 5.208143 12.127065 2.794186 9.791644 31 C 11.270388 6.619395 13.398729 4.229411 10.871983 32 H 4.832632 4.221261 4.845963 5.693921 5.970423 33 H 3.239209 3.840993 6.110761 4.615226 3.884415 34 H 2.644659 4.517352 5.147154 5.954865 4.136157 35 H 6.343085 4.880193 5.736289 4.917810 6.513313 36 H 6.020103 5.791848 4.338272 6.412944 6.495574 37 H 6.910559 4.657284 5.956005 5.393505 7.551896 38 H 3.705133 5.655946 5.087988 5.587576 3.185211 39 H 4.597536 7.261053 3.369265 7.389151 4.185251 40 H 4.720479 8.515664 2.161347 9.973194 6.024610 41 H 5.585734 9.420155 2.144185 9.811625 5.310989 42 H 1.080328 6.933982 4.875608 8.211514 3.150495 43 H 7.625573 1.079879 9.813997 2.942753 8.520079 44 H 3.135364 8.552930 5.900871 8.604934 1.080400 45 H 9.182660 2.744861 11.344055 2.162149 9.658333 46 H 7.219968 4.025240 8.806460 2.146489 6.912431 47 H 10.897041 5.075217 13.184310 3.404368 10.998780 48 H 9.324484 5.884776 11.092367 3.404938 8.705392 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755567 4.825415 6.829815 6.063807 6.962690 34 H 7.021085 6.359818 8.228131 7.669762 8.514596 35 H 6.211730 4.761059 7.162923 5.941590 7.047782 36 H 7.669638 6.422050 8.738480 7.660641 8.735780 37 H 6.492801 5.654218 7.607125 6.900856 7.786323 38 H 6.947035 5.176132 7.788345 6.252198 7.487621 39 H 8.782179 6.970314 9.663045 8.043109 9.335716 40 H 11.150584 10.206549 12.381131 11.534267 12.557973 41 H 11.193360 9.448704 12.122120 10.523916 11.818885 42 H 9.268774 8.446139 10.381130 9.651282 10.555595 43 H 2.929750 4.299354 4.258229 5.300107 5.283167 44 H 9.811736 8.161120 10.523039 8.996835 10.151589 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276966 3.312129 0.000000 34 H 9.878837 2.593861 1.778320 0.000000 35 H 8.297130 3.058463 4.282398 4.730456 0.000000 36 H 10.023430 2.492838 4.743555 4.531046 1.775913 37 H 9.105237 2.474573 4.897821 4.856647 1.774434 38 H 8.654490 4.034882 2.571809 3.478963 3.480640 39 H 10.486104 4.305566 4.508527 4.617701 3.518806 40 H 13.917346 4.512081 6.141395 4.678338 6.463621 41 H 12.964234 5.796011 6.571735 6.158341 5.545975 42 H 11.835683 4.756165 3.632460 2.540782 6.741891 43 H 6.623137 5.156666 4.671492 5.291635 5.938294 44 H 11.136719 6.907493 4.774630 5.187816 7.120300 45 H 4.583693 6.828598 6.010750 7.074242 6.644181 46 H 4.597578 5.588904 4.280217 5.824787 3.959120 47 H 2.675653 8.947841 7.744598 9.086288 8.163118 48 H 2.675796 8.059324 6.514408 8.172814 6.186775 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149880 4.689413 2.394782 0.000000 40 H 4.973071 6.181352 6.023022 4.948314 0.000000 41 H 4.518760 6.285519 4.734764 2.494155 4.297952 42 H 6.246235 7.042838 4.522380 5.255241 4.317004 43 H 6.830495 5.623956 6.644429 8.318927 9.355299 44 H 7.183230 8.308083 3.709123 4.560064 6.823419 45 H 7.949826 6.655658 7.499269 9.293989 11.201525 46 H 5.630102 5.099286 4.217435 5.943337 9.439513 47 H 9.706596 8.493272 8.834686 10.723936 13.291030 48 H 7.930808 7.348383 6.307406 8.008319 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043193 0.000000 43 H 10.463364 7.604948 0.000000 44 H 5.541744 4.166382 9.360428 0.000000 45 H 11.636934 9.362775 2.295592 10.334153 0.000000 46 H 8.425464 7.825648 4.765777 7.322292 4.294798 47 H 13.175193 11.234735 4.715167 11.495815 2.454999 48 H 10.459449 10.012196 6.316039 8.902910 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0270708108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849507132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 962. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3111 646. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000548 -0.000003365 -0.000002233 2 9 0.000000358 -0.000002204 -0.000000399 3 9 -0.000000326 0.000001934 0.000000413 4 8 -0.000000229 0.000001639 0.000000619 5 7 0.000000266 -0.000000885 0.000003117 6 7 0.000000108 -0.000000354 -0.000001589 7 7 -0.000000074 0.000000450 0.000004125 8 7 0.000000204 -0.000000671 0.000005453 9 7 -0.000000311 0.000001899 -0.000000509 10 6 -0.000000074 0.000000175 0.000000168 11 6 0.000000001 -0.000000350 -0.000001741 12 6 0.000000221 -0.000001206 0.000001467 13 6 -0.000000160 0.000000643 0.000000221 14 6 -0.000000237 0.000001116 -0.000002986 15 6 0.000000110 -0.000001293 -0.000001780 16 6 0.000000090 -0.000000556 -0.000000086 17 6 -0.000000347 0.000002326 0.000000615 18 6 0.000000259 -0.000001505 -0.000001675 19 6 0.000000095 -0.000000163 0.000000045 20 6 -0.000000462 0.000002785 0.000000612 21 6 0.000000459 -0.000001682 0.000004008 22 6 0.000000491 -0.000003136 -0.000002141 23 6 -0.000000275 0.000001523 0.000000347 24 6 0.000000056 -0.000000755 -0.000001508 25 6 -0.000000014 0.000000640 0.000005403 26 6 0.000000246 -0.000001727 -0.000001953 27 6 -0.000000156 0.000000886 -0.000000758 28 6 0.000000163 -0.000001033 -0.000001701 29 6 -0.000000316 0.000001567 -0.000000515 30 6 -0.000000107 0.000000608 -0.000000967 31 6 -0.000000258 0.000001308 -0.000000706 32 1 0.000000211 -0.000001344 -0.000002120 33 1 0.000000267 -0.000001465 0.000001569 34 1 0.000000458 -0.000002502 0.000001037 35 1 -0.000000410 0.000002108 -0.000002646 36 1 -0.000000342 0.000001692 -0.000002963 37 1 -0.000000197 0.000000675 -0.000004313 38 1 -0.000000279 0.000001736 0.000001841 39 1 -0.000000551 0.000003279 0.000000749 40 1 0.000000183 -0.000001143 -0.000000213 41 1 -0.000000681 0.000004087 0.000000882 42 1 0.000000535 -0.000002782 0.000003647 43 1 0.000000664 -0.000004228 -0.000002246 44 1 -0.000000145 0.000001583 0.000006373 45 1 0.000000462 -0.000002998 -0.000002516 46 1 -0.000000276 0.000001617 -0.000000421 47 1 0.000000257 -0.000001790 -0.000002060 48 1 -0.000000485 0.000002861 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 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= -3.18D-12 DEPred=-3.28D-11 R= 9.71D-02 Trust test= 9.71D-02 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00318 0.00350 0.00499 0.00608 Eigenvalues --- 0.00868 0.00968 0.01177 0.01417 0.01504 Eigenvalues --- 0.01736 0.01866 0.01946 0.02098 0.02103 Eigenvalues --- 0.02148 0.02160 0.02177 0.02196 0.02206 Eigenvalues --- 0.02213 0.02217 0.02221 0.02238 0.02254 Eigenvalues --- 0.02268 0.02280 0.02289 0.02326 0.02471 Eigenvalues --- 0.02509 0.02683 0.02770 0.03444 0.03917 Eigenvalues --- 0.04941 0.05171 0.05287 0.05567 0.05613 Eigenvalues --- 0.05694 0.06038 0.06464 0.06540 0.06947 Eigenvalues --- 0.07688 0.08298 0.08408 0.09318 0.12341 Eigenvalues --- 0.14635 0.15117 0.15538 0.15961 0.15963 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16028 0.16093 0.16152 0.16409 0.17110 Eigenvalues --- 0.17526 0.19589 0.20102 0.21965 0.22248 Eigenvalues --- 0.22824 0.23084 0.23346 0.23924 0.24050 Eigenvalues --- 0.24222 0.24767 0.24806 0.24984 0.25106 Eigenvalues --- 0.25420 0.25852 0.25996 0.26551 0.27410 Eigenvalues --- 0.28425 0.29147 0.29706 0.30509 0.31941 Eigenvalues --- 0.32501 0.32753 0.33835 0.34506 0.34521 Eigenvalues --- 0.34554 0.34628 0.34683 0.34885 0.35067 Eigenvalues --- 0.35444 0.35489 0.35546 0.35583 0.35652 Eigenvalues --- 0.35731 0.35769 0.36031 0.36057 0.36234 Eigenvalues --- 0.36412 0.40430 0.41443 0.42083 0.42643 Eigenvalues --- 0.42942 0.43507 0.44268 0.45877 0.46441 Eigenvalues --- 0.46582 0.46836 0.47500 0.47781 0.47898 Eigenvalues --- 0.48005 0.49148 0.49931 0.50395 0.51931 Eigenvalues --- 0.52502 0.53601 0.55078 0.56367 0.61093 Eigenvalues --- 0.64319 0.65410 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.62635120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72515 0.27485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 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0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 0.00000 2.21411 A57 1.92098 0.00000 -0.00000 0.00000 -0.00000 1.92098 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 -0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 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-2.99784 D43 1.20122 -0.00000 0.00000 -0.00000 0.00000 1.20122 D44 -0.90594 -0.00000 0.00000 0.00000 0.00000 -0.90594 D45 -0.88771 -0.00000 0.00000 0.00000 0.00000 -0.88771 D46 -2.97184 -0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 -0.00000 0.00000 0.00000 -3.07064 D49 0.06470 0.00000 0.00000 0.00000 0.00000 0.06471 D50 1.14976 0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99808 0.00000 0.00000 0.00000 0.00000 -1.99808 D52 -0.96892 -0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.11855 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 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0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 -0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92653 0.00000 0.00001 0.00000 0.00001 -2.92652 D90 0.21670 0.00000 0.00001 0.00000 0.00001 0.21671 D91 0.22979 0.00000 0.00001 0.00000 0.00001 0.22980 D92 -2.91016 0.00000 0.00001 0.00000 0.00001 -2.91015 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 -0.00000 0.00000 0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.007262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702626 2.596025 2 9 0 -3.549740 -0.996926 1.767327 3 9 0 -6.992070 -0.956241 -1.398031 4 8 0 -0.814858 0.235602 -1.266428 5 7 0 -2.117995 2.018919 0.700414 6 7 0 1.555446 -1.053182 0.250005 7 7 0 -1.848172 2.725554 -0.421929 8 7 0 -3.657551 3.572043 0.623998 9 7 0 8.632065 0.992258 -1.669890 10 6 0 -1.513919 -0.222737 -0.135141 11 6 0 -0.878889 -1.581461 0.288208 12 6 0 -1.366036 0.817226 1.003268 13 6 0 -2.998720 -0.432973 -0.467664 14 6 0 -0.818769 -2.562052 -0.887493 15 6 0 0.489168 -1.409255 0.897561 16 6 0 -3.943089 -0.804522 0.487831 17 6 0 -3.470894 -0.248764 -1.767167 18 6 0 2.658561 -0.984793 1.075104 19 6 0 -5.286274 -0.986587 0.208981 20 6 0 -4.810132 -0.420907 -2.100107 21 6 0 -3.202406 2.529634 1.300672 22 6 0 2.416979 -1.301268 2.383377 23 6 0 -5.695605 -0.786906 -1.100032 24 6 0 3.953518 -0.574080 0.498794 25 6 0 -2.798462 3.644447 -0.421784 26 6 0 5.151760 -0.726315 1.207619 27 6 0 3.989668 -0.017017 -0.785369 28 6 0 6.357023 -0.323107 0.655856 29 6 0 5.189573 0.387690 -1.348630 30 6 0 6.378884 0.237066 -0.626870 31 6 0 7.624967 0.654449 -1.203880 32 1 0 -1.530682 -1.998299 1.060820 33 1 0 -0.311719 1.081036 1.105865 34 1 0 -1.733448 0.429162 1.952132 35 1 0 -0.159699 -2.178711 -1.667192 36 1 0 -1.814753 -2.714482 -1.309966 37 1 0 -0.436470 -3.527461 -0.547868 38 1 0 -1.011854 1.182599 -1.366727 39 1 0 -2.757873 0.030839 -2.532850 40 1 0 -5.983275 -1.271819 0.986478 41 1 0 -5.164112 -0.275480 -3.113360 42 1 0 -3.611533 2.120415 2.212956 43 1 0 3.101838 -1.308136 3.218278 44 1 0 -2.866363 4.390511 -1.200272 45 1 0 5.152424 -1.174140 2.195095 46 1 0 3.063249 0.096677 -1.335578 47 1 0 7.280162 -0.445746 1.210617 48 1 0 5.209123 0.820682 -2.342279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073539 3.504785 6.083720 2.957509 0.000000 6 N 2.560130 5.326195 8.705484 3.094976 4.809869 7 N 5.960932 4.641663 6.400631 2.825028 1.353436 8 N 7.158794 4.711083 5.976033 4.773516 2.188211 9 N 9.348244 12.812793 15.747512 9.485760 11.056046 10 C 3.851189 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662980 2.939982 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117752 6.399134 2.823203 5.019436 15 C 1.745161 4.152021 7.838614 3.014778 4.311443 16 C 5.233940 1.352351 3.588283 3.734315 3.368676 17 C 6.250858 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246785 9.962524 4.363116 5.654924 19 C 6.542093 2.333259 2.343746 4.864580 4.394606 20 C 7.399410 4.108216 2.353794 4.133792 4.587295 21 C 5.942294 3.574218 5.813421 4.189627 1.340555 22 C 1.715644 6.006153 10.146343 5.111538 5.867027 23 C 7.497144 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621473 11.115300 5.148690 6.605117 25 C 7.097830 5.186422 6.301249 4.033403 2.089188 26 C 4.705953 8.723680 12.422353 6.530445 7.787355 27 C 4.968842 8.019922 11.038843 4.835153 6.607279 28 C 6.079920 9.991664 13.521005 7.446019 8.792781 29 C 6.287149 9.380935 12.255652 6.006919 7.762734 30 C 6.759633 10.287492 13.446229 7.222116 8.782576 31 C 8.190716 11.680290 14.706793 8.450443 10.020650 32 H 2.775465 2.361883 6.079357 3.304361 4.075889 33 H 3.335178 3.903875 7.419372 2.568206 2.075247 34 H 3.345017 2.316635 6.387177 3.352672 2.059612 35 H 4.387736 4.968392 6.946090 2.533525 5.201979 36 H 4.787810 3.928092 5.468434 3.115233 5.151570 37 H 3.827760 4.632081 7.092942 3.849694 5.928580 38 H 5.213103 4.584046 6.351267 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849143 40 H 6.948555 2.570483 2.608283 5.836132 5.084405 41 H 8.352196 5.191126 2.597541 4.752723 5.393326 42 H 5.821942 3.149638 5.825209 4.845620 2.128084 43 H 2.452566 6.815101 11.105004 6.151116 6.682484 44 H 8.044080 6.188548 6.756354 4.634255 3.130033 45 H 4.439709 8.714473 12.666758 7.041163 8.080142 46 H 4.897776 7.386177 10.110488 3.881210 5.889445 47 H 6.780733 10.858199 14.517653 8.492899 9.729349 48 H 7.108159 9.844300 12.366008 6.147204 8.023740 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695657 12.765260 0.000000 10 C 3.202964 2.981006 4.424004 10.333085 0.000000 11 C 2.491290 4.471486 5.864497 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350770 1.548989 13 C 4.651896 3.361867 4.203086 11.779295 1.536036 14 C 3.034385 5.406959 6.926067 10.127365 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509290 4.204494 4.387982 12.884823 2.574380 17 C 5.475415 3.645471 4.511217 12.166807 2.548321 18 C 1.379249 6.026477 7.801380 6.864872 4.410784 19 C 6.842167 5.098880 4.858609 14.183304 3.864265 20 C 6.814938 4.635699 4.969189 13.523120 3.842575 21 C 6.047944 2.199929 1.323503 12.298068 3.533850 22 C 2.314101 6.502042 7.984015 7.766371 4.791463 23 C 7.380463 5.253564 5.111397 14.448954 4.328487 24 C 2.458086 6.737576 8.668010 5.389378 5.515268 25 C 6.440151 1.321899 1.355336 11.800374 4.085013 26 C 3.735952 7.973072 9.819392 4.831777 6.818201 27 C 2.840964 6.460198 8.564323 4.832479 5.545682 28 C 4.873691 8.819364 10.745460 3.509287 7.911225 29 C 4.223580 7.473569 9.607443 3.509909 6.839735 30 C 5.069438 8.597618 10.649731 2.595193 7.921462 31 C 6.470616 9.728375 11.796131 1.159968 9.242883 32 H 3.327891 4.961263 5.978553 10.939910 2.140846 33 H 2.962041 2.720162 4.199036 9.365039 2.164533 34 H 3.988911 3.304957 3.917118 10.994543 2.197698 35 H 2.807879 5.334177 7.110253 9.346130 2.829651 36 H 4.068374 5.512143 6.830557 11.090783 2.771192 37 H 3.275116 6.411627 7.883628 10.194367 3.500348 38 H 3.768762 1.993184 4.083153 9.650560 1.934901 39 H 5.246342 3.541897 4.828585 11.462971 2.713067 40 H 7.577764 5.921290 5.385478 15.026326 4.725859 41 H 7.554436 5.219719 5.571445 13.929295 4.711314 42 H 6.373583 3.227732 2.152703 12.893988 3.924781 43 H 3.356631 7.350127 8.731310 7.731067 5.807643 44 H 7.161668 2.101098 2.150310 11.999271 4.923989 45 H 4.090997 8.429993 10.129673 5.633763 7.125679 46 H 2.471785 5.645158 7.815834 5.650268 4.742736 47 H 5.836448 9.800451 11.667061 3.491821 8.899250 48 H 4.855992 7.557890 9.746112 3.492574 7.152585 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862401 5.831682 20 C 4.744007 4.798510 2.438489 4.688914 6.168097 21 C 4.829588 2.528447 3.456232 6.032832 5.413415 22 C 3.915481 4.550157 6.181599 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521584 7.020511 5.352434 3.585841 25 C 5.612395 3.475025 4.082593 6.531210 6.171636 26 C 6.159977 6.701190 8.326040 6.588371 4.722531 27 C 5.225218 5.707780 7.007962 5.441389 4.126025 28 C 7.353710 7.814519 9.423603 7.673773 5.972425 29 C 6.586579 6.977961 8.276336 6.709233 5.510734 30 C 7.537883 7.935851 9.402859 7.727173 6.302620 31 C 8.918587 9.259381 10.704543 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780127 3.754700 39 H 3.753460 3.880688 2.130288 3.631860 4.938103 40 H 5.161222 5.067867 3.424289 5.643455 6.474512 41 H 5.624890 5.706663 3.422489 5.391187 7.023710 42 H 4.987573 2.864246 3.752473 6.271986 5.568176 43 H 4.950375 5.420824 7.181148 5.813848 3.495998 44 H 6.467618 4.458131 4.880597 7.254557 7.021237 45 H 6.338681 6.919272 8.607019 6.861764 4.846115 46 H 4.581843 5.060431 6.146648 4.726489 3.725673 47 H 8.289198 8.740414 10.414999 8.629803 6.866146 48 H 7.053627 7.377358 8.512023 7.063624 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510828 4.147676 6.837618 4.230615 4.780771 22 C 6.655097 7.280236 1.367515 8.010438 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253535 9.142172 25 C 4.683043 4.173645 7.310927 5.294672 4.836392 26 C 9.123622 9.133869 2.510061 10.488925 10.501124 27 C 8.072784 7.528454 2.483908 9.379334 8.906635 28 C 10.312725 10.122476 3.780504 11.670744 11.502619 29 C 9.391457 8.693902 3.763538 10.679801 10.060450 30 C 10.434107 9.927458 4.269714 11.758906 11.304753 31 C 11.781782 11.146802 5.704916 13.091574 12.513644 32 H 2.751931 3.850040 4.310123 3.981665 4.820209 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160708 4.696616 4.203033 5.158415 35 H 4.565804 3.833889 4.109528 5.587751 4.990373 36 H 3.377845 3.005262 5.356391 4.164646 3.854491 37 H 4.558886 4.630796 4.321854 5.527156 5.584715 38 H 3.997520 2.873330 4.912441 5.045679 4.187599 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411926 4.634023 7.088802 4.058834 5.147569 43 H 7.572316 8.317316 2.212293 8.917381 9.574532 44 H 5.567530 4.712716 8.037165 6.062602 5.266658 45 H 9.261735 9.535065 2.740362 10.627617 10.875139 46 H 7.295598 6.557486 2.672965 8.560003 7.927328 47 H 11.252222 11.157562 4.654904 12.617888 12.535419 48 H 9.716676 8.764540 4.630725 10.951187 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793626 8.843796 0.000000 24 C 7.841129 2.537993 9.783001 0.000000 25 C 2.091132 7.715560 5.337635 8.014530 0.000000 26 C 8.966714 3.031832 11.090277 1.400496 9.217622 27 C 7.909674 3.763457 9.720918 1.400251 7.721219 28 C 9.996830 4.411924 12.188687 2.421671 10.036220 29 C 9.057154 4.946487 10.951190 2.421943 8.676072 30 C 10.038546 5.208143 12.127064 2.794186 9.791629 31 C 11.270364 6.619395 13.398728 4.229411 10.871966 32 H 4.832636 4.221261 4.845960 5.693921 5.970425 33 H 3.239207 3.840990 6.110762 4.615213 3.884416 34 H 2.644659 4.517346 5.147156 5.954853 4.136157 35 H 6.343091 4.880193 5.736292 4.917814 6.513316 36 H 6.020113 5.791849 4.338275 6.412947 6.495578 37 H 6.910564 4.657285 5.956007 5.393511 7.551898 38 H 3.705136 5.655950 5.087985 5.587577 3.185213 39 H 4.597551 7.261053 3.369265 7.389152 4.185261 40 H 4.720486 8.515660 2.161347 9.973191 6.024608 41 H 5.585753 9.420154 2.144185 9.811626 5.310999 42 H 1.080328 6.933968 4.875629 8.211496 3.150494 43 H 7.625562 1.079879 9.813994 2.942752 8.520075 44 H 3.135364 8.552929 5.900873 8.604927 1.080400 45 H 9.182654 2.744863 11.344053 2.162148 9.658335 46 H 7.219940 4.025239 8.806459 2.146489 6.912406 47 H 10.897029 5.075218 13.184309 3.404368 10.998776 48 H 9.324453 5.884774 11.092367 3.404938 8.705365 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755560 4.825393 6.829806 6.063785 6.962674 34 H 7.021077 6.359800 8.228121 7.669744 8.514581 35 H 6.211729 4.761069 7.162924 5.941600 7.047788 36 H 7.669637 6.422058 8.738481 7.660649 8.735785 37 H 6.492801 5.654231 7.607127 6.900869 7.786331 38 H 6.947038 5.176126 7.788347 6.252192 7.487619 39 H 8.782179 6.970315 9.663046 8.043110 9.335717 40 H 11.150582 10.206546 12.381127 11.534263 12.557970 41 H 11.193360 9.448706 12.122121 10.523918 11.818887 42 H 9.268758 8.446113 10.381111 9.651254 10.555570 43 H 2.929752 4.299352 4.258229 5.300105 5.283166 44 H 9.811735 8.161103 10.523034 8.996815 10.151576 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878821 2.593863 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730455 0.000000 36 H 10.023435 2.492838 4.743554 4.531048 1.775912 37 H 9.105245 2.474573 4.897820 4.856647 1.774434 38 H 8.654487 4.034882 2.571811 3.478964 3.480639 39 H 10.486105 4.305562 4.508529 4.617702 3.518804 40 H 13.917343 4.512082 6.141394 4.678338 6.463626 41 H 12.964236 5.796007 6.571736 6.158343 5.545975 42 H 11.835656 4.756171 3.632455 2.540781 6.741898 43 H 6.623135 5.156665 4.671488 5.291628 5.938295 44 H 11.136704 6.907494 4.774631 5.187816 7.120303 45 H 4.583693 6.828597 6.010749 7.074239 6.644176 46 H 4.597578 5.588905 4.280189 5.824766 3.959136 47 H 2.675653 8.947840 7.744591 9.086280 8.163117 48 H 2.675796 8.059325 6.514382 8.172794 6.186788 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149874 4.689409 2.394781 0.000000 40 H 4.973079 6.181358 6.023019 4.948314 0.000000 41 H 4.518757 6.285517 4.734761 2.494155 4.297952 42 H 6.246249 7.042845 4.522384 5.255258 4.317019 43 H 6.830496 5.623957 6.644433 8.318927 9.355294 44 H 7.183233 8.308085 3.709125 4.560073 6.823415 45 H 7.949822 6.655653 7.499275 9.293990 11.201522 46 H 5.630113 5.099304 4.217424 5.943337 9.439509 47 H 9.706595 8.493271 8.834690 10.723937 13.291027 48 H 7.930819 7.348400 6.307396 8.008320 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043216 0.000000 43 H 10.463362 7.604932 0.000000 44 H 5.541753 4.166382 9.360427 0.000000 45 H 11.636933 9.362765 2.295596 10.334157 0.000000 46 H 8.425466 7.825620 4.765774 7.322268 4.294798 47 H 13.175193 11.234718 4.715168 11.495814 2.455000 48 H 10.459452 10.012165 6.316036 8.902883 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0271862632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850661825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000514 -0.000003411 -0.000002218 2 9 0.000000370 -0.000002220 -0.000000390 3 9 -0.000000311 0.000001938 0.000000421 4 8 -0.000000247 0.000001581 0.000000570 5 7 0.000000202 -0.000000875 0.000003230 6 7 -0.000000029 -0.000000427 -0.000001540 7 7 0.000000143 0.000000781 0.000003976 8 7 0.000000228 -0.000000862 0.000005498 9 7 -0.000000410 0.000001852 -0.000000474 10 6 -0.000000017 0.000000197 0.000000157 11 6 0.000000055 -0.000000419 -0.000001692 12 6 0.000000285 -0.000001348 0.000001468 13 6 -0.000000063 0.000000641 0.000000200 14 6 -0.000000263 0.000001144 -0.000002998 15 6 0.000000245 -0.000001064 -0.000001842 16 6 0.000000069 -0.000000576 -0.000000010 17 6 -0.000000421 0.000002326 0.000000503 18 6 0.000000156 -0.000001469 -0.000001828 19 6 0.000000007 -0.000000183 -0.000000013 20 6 -0.000000478 0.000002790 0.000000648 21 6 0.000000194 -0.000001590 0.000004086 22 6 0.000000508 -0.000003145 -0.000002022 23 6 -0.000000239 0.000001521 0.000000338 24 6 0.000000146 -0.000000780 -0.000001464 25 6 0.000000004 0.000000501 0.000005378 26 6 0.000000248 -0.000001688 -0.000001921 27 6 -0.000000194 0.000000850 -0.000000797 28 6 0.000000108 -0.000001088 -0.000001549 29 6 -0.000000363 0.000001557 -0.000000581 30 6 -0.000000208 0.000000582 -0.000000962 31 6 0.000000023 0.000001414 -0.000000826 32 1 0.000000177 -0.000001360 -0.000002117 33 1 0.000000280 -0.000001427 0.000001567 34 1 0.000000434 -0.000002486 0.000001055 35 1 -0.000000413 0.000002111 -0.000002642 36 1 -0.000000351 0.000001697 -0.000002970 37 1 -0.000000208 0.000000689 -0.000004310 38 1 -0.000000252 0.000001756 0.000001866 39 1 -0.000000539 0.000003302 0.000000772 40 1 0.000000197 -0.000001158 -0.000000205 41 1 -0.000000683 0.000004103 0.000000899 42 1 0.000000541 -0.000002790 0.000003595 43 1 0.000000690 -0.000004254 -0.000002230 44 1 -0.000000134 0.000001574 0.000006374 45 1 0.000000460 -0.000002944 -0.000002529 46 1 -0.000000272 0.000001586 -0.000000432 47 1 0.000000285 -0.000001751 -0.000002040 48 1 -0.000000473 0.000002822 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000057 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= -1.59D-11 DEPred=-4.01D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00313 0.00319 0.00560 0.00627 Eigenvalues --- 0.00878 0.00950 0.01240 0.01414 0.01501 Eigenvalues --- 0.01733 0.01859 0.01949 0.02094 0.02104 Eigenvalues --- 0.02150 0.02161 0.02178 0.02195 0.02207 Eigenvalues --- 0.02212 0.02217 0.02220 0.02236 0.02255 Eigenvalues --- 0.02268 0.02281 0.02290 0.02326 0.02473 Eigenvalues --- 0.02511 0.02664 0.02758 0.03377 0.03912 Eigenvalues --- 0.04941 0.05261 0.05282 0.05567 0.05614 Eigenvalues --- 0.05695 0.06015 0.06475 0.06520 0.06976 Eigenvalues --- 0.07687 0.08304 0.08472 0.09316 0.12385 Eigenvalues --- 0.14559 0.15266 0.15638 0.15961 0.15970 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16089 0.16156 0.16414 0.17106 Eigenvalues --- 0.17485 0.19652 0.20190 0.21973 0.22205 Eigenvalues --- 0.22827 0.22973 0.23307 0.23899 0.24062 Eigenvalues --- 0.24181 0.24733 0.24833 0.24996 0.25197 Eigenvalues --- 0.25463 0.25850 0.26030 0.26562 0.27385 Eigenvalues --- 0.28494 0.29068 0.29716 0.30747 0.31945 Eigenvalues --- 0.32495 0.32886 0.33801 0.34516 0.34530 Eigenvalues --- 0.34587 0.34664 0.34805 0.34930 0.35055 Eigenvalues --- 0.35461 0.35489 0.35563 0.35584 0.35652 Eigenvalues --- 0.35728 0.35780 0.36032 0.36066 0.36250 Eigenvalues --- 0.36433 0.40473 0.41498 0.42090 0.42658 Eigenvalues --- 0.43000 0.43536 0.44308 0.45852 0.46399 Eigenvalues --- 0.46649 0.46843 0.47522 0.47782 0.47909 Eigenvalues --- 0.48028 0.49156 0.49881 0.50219 0.52057 Eigenvalues --- 0.52505 0.53597 0.55018 0.56407 0.61269 Eigenvalues --- 0.64737 0.65438 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.56674530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34338 0.65662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 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0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-1.536449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702614 2.596031 2 9 0 -3.549743 -0.996938 1.767323 3 9 0 -6.992063 -0.956247 -1.398045 4 8 0 -0.814855 0.235612 -1.266417 5 7 0 -2.118005 2.018922 0.700422 6 7 0 1.555448 -1.053176 0.250009 7 7 0 -1.848171 2.725564 -0.421913 8 7 0 -3.657576 3.572029 0.623987 9 7 0 8.632070 0.992235 -1.669906 10 6 0 -1.513919 -0.222731 -0.135133 11 6 0 -0.878887 -1.581454 0.288215 12 6 0 -1.366045 0.817230 1.003278 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818766 -2.562045 -0.887486 15 6 0 0.489170 -1.409245 0.897567 16 6 0 -3.943089 -0.804528 0.487827 17 6 0 -3.470889 -0.248755 -1.767166 18 6 0 2.658565 -0.984787 1.075106 19 6 0 -5.286272 -0.986596 0.208972 20 6 0 -4.810125 -0.420901 -2.100111 21 6 0 -3.202432 2.529623 1.300664 22 6 0 2.416984 -1.301259 2.383380 23 6 0 -5.695600 -0.786909 -1.100041 24 6 0 3.953522 -0.574080 0.498793 25 6 0 -2.798471 3.644447 -0.421781 26 6 0 5.151764 -0.726316 1.207616 27 6 0 3.989672 -0.017020 -0.785373 28 6 0 6.357028 -0.323114 0.655850 29 6 0 5.189576 0.387681 -1.348637 30 6 0 6.378889 0.237054 -0.626879 31 6 0 7.624972 0.654431 -1.203893 32 1 0 -1.530679 -1.998293 1.060827 33 1 0 -0.311728 1.081043 1.105881 34 1 0 -1.733460 0.429164 1.952140 35 1 0 -0.159697 -2.178702 -1.667186 36 1 0 -1.814750 -2.714476 -1.309959 37 1 0 -0.436465 -3.527453 -0.547862 38 1 0 -1.011849 1.182610 -1.366712 39 1 0 -2.757867 0.030855 -2.532845 40 1 0 -5.983275 -1.271835 0.986466 41 1 0 -5.164103 -0.275469 -3.113364 42 1 0 -3.611569 2.120396 2.212940 43 1 0 3.101844 -1.308127 3.218280 44 1 0 -2.866367 4.390513 -1.200267 45 1 0 5.152429 -1.174138 2.195094 46 1 0 3.063252 0.096675 -1.335580 47 1 0 7.280168 -0.445754 1.210609 48 1 0 5.209126 0.820669 -2.342287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600375 4.266424 6.292516 0.000000 5 N 5.073539 3.504792 6.083719 2.957508 0.000000 6 N 2.560130 5.326198 8.705483 3.094973 4.809877 7 N 5.960927 4.641673 6.400640 2.825030 1.353436 8 N 7.158798 4.711084 5.976010 4.773508 2.188211 9 N 9.348244 12.812803 15.747509 9.485761 11.056068 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662979 2.939985 6.368960 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117742 6.399129 2.823205 5.019435 15 C 1.745161 4.152023 7.838616 3.014774 4.311445 16 C 5.233945 1.352351 3.588283 3.734316 3.368679 17 C 6.250860 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246791 9.962526 4.363112 5.654934 19 C 6.542099 2.333259 2.343746 4.864580 4.394608 20 C 7.399414 4.108215 2.353794 4.133793 4.587291 21 C 5.942300 3.574217 5.813400 4.189620 1.340555 22 C 1.715644 6.006161 10.146348 5.111533 5.867032 23 C 7.497149 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621481 11.115300 5.148688 6.605131 25 C 7.097828 5.186429 6.301245 4.033398 2.089188 26 C 4.705953 8.723688 12.422354 6.530443 7.787369 27 C 4.968842 8.019929 11.038841 4.835152 6.607296 28 C 6.079921 9.991673 13.521005 7.446018 8.792798 29 C 6.287149 9.380943 12.255649 6.006919 7.762753 30 C 6.759634 10.287500 13.446227 7.222116 8.782595 31 C 8.190716 11.680300 14.706791 8.450443 10.020671 32 H 2.775465 2.361878 6.079361 3.304361 4.075888 33 H 3.335173 3.903876 7.419371 2.568208 2.075246 34 H 3.345022 2.316637 6.387176 3.352672 2.059613 35 H 4.387737 4.968383 6.946083 2.533527 5.201979 36 H 4.787811 3.928078 5.468428 3.115238 5.151568 37 H 3.827761 4.632071 7.092938 3.849695 5.928580 38 H 5.213096 4.584049 6.351271 0.972456 2.489185 39 H 6.457838 4.491645 4.493391 2.328317 3.849137 40 H 6.948562 2.570483 2.608283 5.836133 5.084409 41 H 8.352199 5.191126 2.597541 4.752723 5.393321 42 H 5.821953 3.149630 5.825177 4.845611 2.128084 43 H 2.452566 6.815110 11.105010 6.151111 6.682491 44 H 8.044076 6.188556 6.756355 4.634251 3.130033 45 H 4.439709 8.714482 12.666761 7.041160 8.080154 46 H 4.897776 7.386183 10.110485 3.881211 5.889462 47 H 6.780733 10.858209 14.517653 8.492897 9.729366 48 H 7.108159 9.844307 12.366004 6.147205 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612381 10.695671 12.765292 0.000000 10 C 3.202966 2.981009 4.423996 10.333090 0.000000 11 C 2.491290 4.471487 5.864491 10.045716 1.558402 12 C 3.549782 2.430094 3.603318 10.350789 1.548989 13 C 4.651897 3.361874 4.203072 11.779297 1.536036 14 C 3.034382 5.406962 6.926057 10.127358 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509292 4.204504 4.387973 12.884828 2.574380 17 C 5.475413 3.645476 4.511193 12.166804 2.548321 18 C 1.379249 6.026479 7.801393 6.864872 4.410786 19 C 6.842167 5.098891 4.858596 14.183307 3.864265 20 C 6.814937 4.635705 4.969162 13.523115 3.842576 21 C 6.047954 2.199929 1.323503 12.298101 3.533842 22 C 2.314101 6.502040 7.984027 7.766372 4.791464 23 C 7.380463 5.253573 5.111375 14.448952 4.328487 24 C 2.458086 6.737581 8.668028 5.389379 5.515272 25 C 6.440154 1.321899 1.355336 11.800395 4.085010 26 C 3.735952 7.973076 9.819413 4.831777 6.818204 27 C 2.840964 6.460207 8.564343 4.832479 5.545686 28 C 4.873691 8.819371 10.745485 3.509287 7.911228 29 C 4.223580 7.473581 9.607468 3.509909 6.839740 30 C 5.069438 8.597628 10.649758 2.595193 7.921466 31 C 6.470616 9.728387 11.796161 1.159968 9.242888 32 H 3.327891 4.961265 5.978546 10.939910 2.140846 33 H 2.962053 2.720158 4.199040 9.365063 2.164534 34 H 3.988922 3.304957 3.917119 10.994566 2.197698 35 H 2.807876 5.334180 7.110243 9.346123 2.829651 36 H 4.068372 5.512148 6.830542 11.090776 2.771192 37 H 3.275113 6.411629 7.883618 10.194356 3.500348 38 H 3.768759 1.993185 4.083146 9.650562 1.934901 39 H 5.246340 3.541897 4.828559 11.462965 2.713068 40 H 7.577765 5.921302 5.385470 15.026331 4.725859 41 H 7.554434 5.219723 5.571415 13.929287 4.711315 42 H 6.373596 3.227732 2.152703 12.894027 3.924771 43 H 3.356631 7.350124 8.731325 7.731068 5.807644 44 H 7.161669 2.101098 2.150310 11.999287 4.923987 45 H 4.090997 8.429994 10.129693 5.633763 7.125681 46 H 2.471785 5.645168 7.815851 5.650268 4.742741 47 H 5.836448 9.800457 11.667088 3.491821 8.899254 48 H 4.855992 7.557904 9.746137 3.492574 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839498 4.492048 17 C 3.566392 3.638963 1.394844 3.627520 4.912190 18 C 3.672707 4.410205 5.889779 4.293174 2.217647 19 C 4.448053 4.387812 2.448925 4.862393 5.831683 20 C 4.744009 4.798509 2.438489 4.688913 6.168098 21 C 4.829582 2.528447 3.456217 6.032822 5.413418 22 C 3.915481 4.550163 6.181602 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194208 6.529098 24 C 4.940782 5.521597 7.020513 5.352430 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159977 6.701203 8.326042 6.588367 4.722531 27 C 5.225218 5.707797 7.007964 5.441383 4.126025 28 C 7.353709 7.814534 9.423606 7.673768 5.972425 29 C 6.586579 6.977979 8.276338 6.709227 5.510734 30 C 7.537883 7.935868 9.402861 7.727167 6.302620 31 C 8.918586 9.259400 10.704545 9.041158 7.719751 32 H 1.093397 2.820920 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071150 35 H 2.167379 4.190735 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780129 3.754695 39 H 3.753463 3.880686 2.130288 3.631866 4.938103 40 H 5.161220 5.067869 3.424289 5.643446 6.474514 41 H 5.624892 5.706661 3.422490 5.391189 7.023711 42 H 4.987565 2.864246 3.752452 6.271972 5.568181 43 H 4.950375 5.420831 7.181151 5.813846 3.495998 44 H 6.467615 4.458131 4.880596 7.254554 7.021234 45 H 6.338680 6.919283 8.607021 6.861761 4.846116 46 H 4.581843 5.060447 6.146649 4.726483 3.725673 47 H 8.289198 8.740429 10.415002 8.629798 6.866146 48 H 7.053626 7.377377 8.512024 7.063617 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796356 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510817 4.147654 6.837634 4.230600 4.780747 22 C 6.655102 7.280236 1.367515 8.010444 8.550312 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899980 7.769317 1.475714 9.253538 9.142171 25 C 4.683046 4.173635 7.310932 5.294673 4.836383 26 C 9.123627 9.133867 2.510061 10.488929 10.501123 27 C 8.072787 7.528451 2.483908 9.379335 8.906631 28 C 10.312730 10.122474 3.780505 11.670747 11.502617 29 C 9.391461 8.693899 3.763538 10.679803 10.060445 30 C 10.434111 9.927456 4.269714 11.758909 11.304749 31 C 11.781787 11.146800 5.704916 13.091577 12.513640 32 H 2.751931 3.850045 4.310124 3.981666 4.820214 33 H 4.138133 4.472478 3.618183 5.461288 5.724491 34 H 2.923811 4.160706 4.696630 4.203033 5.158413 35 H 4.565796 3.833886 4.109525 5.587742 4.990368 36 H 3.377834 3.005264 5.356389 4.164635 3.854491 37 H 4.558879 4.630797 4.321850 5.527149 5.584715 38 H 3.997524 2.873333 4.912436 5.045684 4.187603 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411905 4.633996 7.088823 4.058807 5.147537 43 H 7.572322 8.317317 2.212293 8.917388 9.574535 44 H 5.567535 4.712709 8.037166 6.062607 5.266652 45 H 9.261740 9.535064 2.740362 10.627621 10.875139 46 H 7.295601 6.557483 2.672965 8.560004 7.927324 47 H 11.252227 11.157561 4.654904 12.617892 12.535417 48 H 9.716679 8.764536 4.630725 10.951188 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886636 0.000000 23 C 4.793605 8.843800 0.000000 24 C 7.841151 2.537993 9.783002 0.000000 25 C 2.091132 7.715563 5.337631 8.014539 0.000000 26 C 8.966738 3.031832 11.090278 1.400496 9.217632 27 C 7.909696 3.763457 9.720917 1.400251 7.721232 28 C 9.996858 4.411924 12.188687 2.421671 10.036234 29 C 9.057180 4.946487 10.951188 2.421943 8.676088 30 C 10.038575 5.208143 12.127063 2.794186 9.791646 31 C 11.270396 6.619395 13.398727 4.229411 10.871985 32 H 4.832629 4.221261 4.845964 5.693920 5.970422 33 H 3.239211 3.840994 6.110762 4.615230 3.884415 34 H 2.644660 4.517357 5.147154 5.954871 4.136157 35 H 6.343082 4.880192 5.736285 4.917809 6.513312 36 H 6.020098 5.791848 4.338269 6.412943 6.495573 37 H 6.910556 4.657283 5.956003 5.393504 7.551895 38 H 3.705130 5.655943 5.087989 5.587574 3.185209 39 H 4.597529 7.261052 3.369265 7.389148 4.185247 40 H 4.720476 8.515667 2.161347 9.973195 6.024613 41 H 5.585726 9.420155 2.144185 9.811622 5.310986 42 H 1.080328 6.933990 4.875597 8.211523 3.150495 43 H 7.625580 1.079879 9.813999 2.942753 8.520079 44 H 3.135364 8.552929 5.900873 8.604933 1.080400 45 H 9.182677 2.744863 11.344056 2.162148 9.658344 46 H 7.219959 4.025239 8.806457 2.146489 6.912418 47 H 10.897058 5.075218 13.184310 3.404368 10.998791 48 H 9.324480 5.884775 11.092364 3.404938 8.705382 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755575 4.825415 6.829824 6.063808 6.962696 34 H 7.021094 6.359819 8.228140 7.669764 8.514602 35 H 6.211725 4.761063 7.162919 5.941593 7.047781 36 H 7.669634 6.422053 8.738476 7.660644 8.735779 37 H 6.492794 5.654223 7.607119 6.900859 7.786322 38 H 6.947035 5.176126 7.788345 6.252193 7.487619 39 H 8.782176 6.970310 9.663041 8.043104 9.335712 40 H 11.150587 10.206549 12.381133 11.534267 12.557974 41 H 11.193357 9.448700 12.122116 10.523911 11.818881 42 H 9.268789 8.446140 10.381146 9.651285 10.555605 43 H 2.929752 4.299352 4.258230 5.300106 5.283167 44 H 9.811741 8.161112 10.523044 8.996827 10.151588 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276972 3.312127 0.000000 34 H 9.878843 2.593860 1.778320 0.000000 35 H 8.297129 3.058463 4.282401 4.730456 0.000000 36 H 10.023429 2.492837 4.743556 4.531045 1.775913 37 H 9.105235 2.474573 4.897822 4.856647 1.774434 38 H 8.654488 4.034882 2.571809 3.478963 3.480642 39 H 10.486100 4.305568 4.508527 4.617700 3.518806 40 H 13.917347 4.512082 6.141395 4.678339 6.463616 41 H 12.964229 5.796013 6.571735 6.158340 5.545972 42 H 11.835694 4.756161 3.632462 2.540782 6.741887 43 H 6.623136 5.156666 4.671492 5.291640 5.938293 44 H 11.136719 6.907493 4.774630 5.187816 7.120299 45 H 4.583693 6.828597 6.010761 7.074254 6.644173 46 H 4.597578 5.588905 4.280211 5.824783 3.959129 47 H 2.675653 8.947840 7.744609 9.086299 8.163112 48 H 2.675797 8.059325 6.514407 8.172814 6.186780 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149883 4.689415 2.394782 0.000000 40 H 4.973065 6.181348 6.023024 4.948314 0.000000 41 H 4.518760 6.285520 4.734765 2.494155 4.297952 42 H 6.246227 7.042833 4.522377 5.255233 4.316997 43 H 6.830495 5.623955 6.644426 8.318926 9.355303 44 H 7.183230 8.308082 3.709121 4.560061 6.823423 45 H 7.949819 6.655647 7.499270 9.293987 11.201528 46 H 5.630109 5.099296 4.217425 5.943332 9.439511 47 H 9.706590 8.493263 8.834687 10.723933 13.291033 48 H 7.930813 7.348390 6.307399 8.008314 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043182 0.000000 43 H 10.463364 7.604958 0.000000 44 H 5.541744 4.166382 9.360427 0.000000 45 H 11.636931 9.362795 2.295596 10.334162 0.000000 46 H 8.425460 7.825642 4.765774 7.322276 4.294798 47 H 13.175189 11.234755 4.715169 11.495824 2.455000 48 H 10.459443 10.012195 6.316037 8.902897 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0270886622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849685532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3507 2981. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000523 -0.000003389 -0.000002268 2 9 0.000000367 -0.000002186 -0.000000356 3 9 -0.000000328 0.000001950 0.000000425 4 8 -0.000000283 0.000001614 0.000000618 5 7 0.000000105 -0.000000848 0.000003083 6 7 0.000000004 -0.000000407 -0.000001559 7 7 -0.000000186 0.000000311 0.000003863 8 7 0.000000368 -0.000000632 0.000005615 9 7 -0.000000328 0.000001926 -0.000000485 10 6 -0.000000010 0.000000144 0.000000186 11 6 0.000000017 -0.000000328 -0.000001749 12 6 0.000000253 -0.000001301 0.000001433 13 6 -0.000000111 0.000000655 0.000000193 14 6 -0.000000248 0.000001114 -0.000003011 15 6 0.000000186 -0.000001218 -0.000001790 16 6 0.000000144 -0.000000543 -0.000000052 17 6 -0.000000371 0.000002306 0.000000570 18 6 0.000000235 -0.000001461 -0.000001692 19 6 -0.000000029 -0.000000133 -0.000000024 20 6 -0.000000452 0.000002762 0.000000623 21 6 0.000000482 -0.000001581 0.000004136 22 6 0.000000504 -0.000003169 -0.000002077 23 6 -0.000000241 0.000001528 0.000000363 24 6 0.000000117 -0.000000800 -0.000001488 25 6 0.000000018 0.000000581 0.000005425 26 6 0.000000274 -0.000001723 -0.000001976 27 6 -0.000000155 0.000000899 -0.000000803 28 6 0.000000105 -0.000000990 -0.000001785 29 6 -0.000000171 0.000001553 -0.000000445 30 6 -0.000000058 0.000000658 -0.000001012 31 6 -0.000000378 0.000001247 -0.000000661 32 1 0.000000190 -0.000001364 -0.000002100 33 1 0.000000285 -0.000001436 0.000001580 34 1 0.000000437 -0.000002486 0.000001038 35 1 -0.000000413 0.000002110 -0.000002636 36 1 -0.000000348 0.000001688 -0.000002972 37 1 -0.000000196 0.000000678 -0.000004321 38 1 -0.000000274 0.000001751 0.000001847 39 1 -0.000000544 0.000003253 0.000000745 40 1 0.000000193 -0.000001124 -0.000000200 41 1 -0.000000676 0.000004076 0.000000892 42 1 0.000000561 -0.000002729 0.000003646 43 1 0.000000682 -0.000004224 -0.000002245 44 1 -0.000000160 0.000001578 0.000006362 45 1 0.000000451 -0.000002991 -0.000002496 46 1 -0.000000299 0.000001594 -0.000000440 47 1 0.000000253 -0.000001762 -0.000002039 48 1 -0.000000494 0.000002847 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000099 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= 1.68D-11 DEPred=-1.54D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00170 0.00301 0.00369 0.00500 0.00677 Eigenvalues --- 0.00869 0.00969 0.01161 0.01415 0.01507 Eigenvalues --- 0.01741 0.01876 0.01967 0.02099 0.02103 Eigenvalues --- 0.02148 0.02160 0.02175 0.02196 0.02207 Eigenvalues --- 0.02214 0.02217 0.02227 0.02237 0.02254 Eigenvalues --- 0.02270 0.02281 0.02289 0.02329 0.02468 Eigenvalues --- 0.02509 0.02716 0.02832 0.03449 0.03933 Eigenvalues --- 0.04968 0.05159 0.05283 0.05554 0.05613 Eigenvalues --- 0.05690 0.06046 0.06468 0.06534 0.07012 Eigenvalues --- 0.07700 0.08276 0.08423 0.09313 0.12307 Eigenvalues --- 0.14680 0.15147 0.15568 0.15951 0.15963 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16029 0.16087 0.16147 0.16418 0.17110 Eigenvalues --- 0.17664 0.19573 0.19911 0.21978 0.22210 Eigenvalues --- 0.22828 0.23076 0.23373 0.23960 0.24097 Eigenvalues --- 0.24223 0.24765 0.24822 0.24969 0.25187 Eigenvalues --- 0.25570 0.25866 0.25962 0.26651 0.27331 Eigenvalues --- 0.28459 0.29033 0.29716 0.30482 0.31964 Eigenvalues --- 0.32441 0.32686 0.33556 0.34469 0.34518 Eigenvalues --- 0.34537 0.34621 0.34684 0.34880 0.35076 Eigenvalues --- 0.35419 0.35490 0.35545 0.35585 0.35659 Eigenvalues --- 0.35736 0.35786 0.36034 0.36061 0.36247 Eigenvalues --- 0.36336 0.40288 0.41367 0.42073 0.42654 Eigenvalues --- 0.42965 0.43513 0.44363 0.45934 0.46483 Eigenvalues --- 0.46555 0.46835 0.47503 0.47791 0.47870 Eigenvalues --- 0.48011 0.49192 0.49996 0.50422 0.51950 Eigenvalues --- 0.52501 0.53606 0.55044 0.56382 0.61062 Eigenvalues --- 0.64342 0.65158 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.28258578D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54256 0.45744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.657371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702631 2.596020 2 9 0 -3.549739 -0.996918 1.767327 3 9 0 -6.992071 -0.956233 -1.398029 4 8 0 -0.814858 0.235603 -1.266431 5 7 0 -2.117992 2.018917 0.700419 6 7 0 1.555446 -1.053185 0.250002 7 7 0 -1.848180 2.725552 -0.421926 8 7 0 -3.657550 3.572040 0.624017 9 7 0 8.632066 0.992260 -1.669885 10 6 0 -1.513918 -0.222737 -0.135144 11 6 0 -0.878889 -1.581463 0.288201 12 6 0 -1.366032 0.817223 1.003267 13 6 0 -2.998720 -0.432971 -0.467665 14 6 0 -0.818768 -2.562050 -0.887502 15 6 0 0.489167 -1.409258 0.897556 16 6 0 -3.943089 -0.804515 0.487831 17 6 0 -3.470894 -0.248765 -1.767169 18 6 0 2.658560 -0.984796 1.075102 19 6 0 -5.286274 -0.986578 0.208982 20 6 0 -4.810132 -0.420906 -2.100108 21 6 0 -3.202399 2.529632 1.300687 22 6 0 2.416976 -1.301271 2.383375 23 6 0 -5.695605 -0.786900 -1.100032 24 6 0 3.953518 -0.574082 0.498793 25 6 0 -2.798471 3.644444 -0.421773 26 6 0 5.151756 -0.726293 1.207630 27 6 0 3.989672 -0.017042 -0.785380 28 6 0 6.357019 -0.323083 0.655869 29 6 0 5.189577 0.387665 -1.348640 30 6 0 6.378885 0.237065 -0.626868 31 6 0 7.624968 0.654450 -1.203877 32 1 0 -1.530684 -1.998303 1.060811 33 1 0 -0.311714 1.081034 1.105860 34 1 0 -1.733439 0.429158 1.952132 35 1 0 -0.159695 -2.178708 -1.667199 36 1 0 -1.814751 -2.714476 -1.309979 37 1 0 -0.436473 -3.527460 -0.547879 38 1 0 -1.011860 1.182599 -1.366731 39 1 0 -2.757873 0.030835 -2.532853 40 1 0 -5.983276 -1.271807 0.986480 41 1 0 -5.164112 -0.275481 -3.113362 42 1 0 -3.611516 2.120413 2.212975 43 1 0 3.101834 -1.308140 3.218277 44 1 0 -2.866379 4.390507 -1.200261 45 1 0 5.152417 -1.174097 2.195115 46 1 0 3.063256 0.096633 -1.335598 47 1 0 7.280155 -0.445702 1.210639 48 1 0 5.209131 0.820638 -2.342297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754637 4.676620 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073534 3.504775 6.083719 2.957510 0.000000 6 N 2.560130 5.326196 8.705484 3.094977 4.809869 7 N 5.960932 4.641650 6.400619 2.825029 1.353436 8 N 7.158787 4.711067 5.976032 4.773521 2.188211 9 N 9.348244 12.812792 15.747513 9.485761 11.056044 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108528 6.372227 2.392219 3.829887 12 C 3.662975 2.939979 6.368963 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855145 14 C 3.920982 4.117761 6.399137 2.823202 5.019436 15 C 1.745161 4.152023 7.838614 3.014779 4.311442 16 C 5.233938 1.352351 3.588283 3.734316 3.368670 17 C 6.250855 3.613670 3.610466 2.745884 3.614099 18 C 2.534430 6.246784 9.962524 4.363116 5.654921 19 C 6.542091 2.333259 2.343746 4.864580 4.394601 20 C 7.399407 4.108216 2.353794 4.133793 4.587298 21 C 5.942285 3.574206 5.813427 4.189632 1.340555 22 C 1.715644 6.006150 10.146341 5.111538 5.867021 23 C 7.497142 3.587561 1.341006 4.989479 4.890148 24 C 3.981741 7.621472 11.115300 5.148691 6.605114 25 C 7.097828 5.186406 6.301237 4.033406 2.089188 26 C 4.705953 8.723675 12.422353 6.530444 7.787341 27 C 4.968843 8.019925 11.038845 4.835157 6.607291 28 C 6.079920 9.991659 13.521005 7.446018 8.792768 29 C 6.287150 9.380937 12.255654 6.006923 7.762744 30 C 6.759634 10.287490 13.446230 7.222117 8.782574 31 C 8.190716 11.680289 14.706794 8.450443 10.020648 32 H 2.775465 2.361890 6.079355 3.304361 4.075889 33 H 3.335178 3.903874 7.419372 2.568204 2.075247 34 H 3.345007 2.316634 6.387182 3.352672 2.059612 35 H 4.387735 4.968400 6.946097 2.533526 5.201980 36 H 4.787812 3.928104 5.468438 3.115229 5.151569 37 H 3.827762 4.632090 7.092942 3.849694 5.928580 38 H 5.213106 4.584042 6.351260 0.972456 2.489190 39 H 6.457834 4.491645 4.493391 2.328317 3.849151 40 H 6.948554 2.570484 2.608282 5.836133 5.084399 41 H 8.352193 5.191126 2.597541 4.752723 5.393332 42 H 5.821927 3.149630 5.825225 4.845624 2.128084 43 H 2.452565 6.815097 11.105000 6.151116 6.682478 44 H 8.044079 6.188530 6.756336 4.634258 3.130033 45 H 4.439709 8.714467 12.666758 7.041160 8.080119 46 H 4.897777 7.386184 10.110491 3.881219 5.889472 47 H 6.780733 10.858193 14.517652 8.492896 9.729330 48 H 7.108161 9.844304 12.366011 6.147210 8.023760 6 7 8 9 10 6 N 0.000000 7 N 5.129816 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695665 12.765262 0.000000 10 C 3.202964 2.981004 4.424005 10.333084 0.000000 11 C 2.491290 4.471485 5.864497 10.045716 1.558402 12 C 3.549770 2.430094 3.603318 10.350765 1.548989 13 C 4.651897 3.361859 4.203087 11.779295 1.536036 14 C 3.034384 5.406957 6.926069 10.127364 2.553754 15 C 1.297330 4.929592 6.487173 8.869376 2.546890 16 C 5.509291 4.204482 4.387974 12.884823 2.574380 17 C 5.475414 3.645468 4.511226 12.166808 2.548321 18 C 1.379249 6.026482 7.801377 6.864872 4.410783 19 C 6.842167 5.098867 4.858600 14.183304 3.864265 20 C 6.814938 4.635693 4.969197 13.523122 3.842576 21 C 6.047942 2.199929 1.323503 12.298063 3.533852 22 C 2.314101 6.502044 7.984008 7.766372 4.791461 23 C 7.380464 5.253553 5.111396 14.448955 4.328487 24 C 2.458086 6.737582 8.668008 5.389379 5.515267 25 C 6.440155 1.321899 1.355336 11.800383 4.085012 26 C 3.735954 7.973066 9.819376 4.831777 6.818197 27 C 2.840962 6.460220 8.564340 4.832479 5.545685 28 C 4.873693 8.819360 10.745446 3.509287 7.911221 29 C 4.223578 7.473590 9.607460 3.509909 6.839738 30 C 5.069438 8.597625 10.649732 2.595193 7.921461 31 C 6.470616 9.728383 11.796132 1.159968 9.242883 32 H 3.327891 4.961261 5.978551 10.939910 2.140846 33 H 2.962038 2.720165 4.199036 9.365032 2.164533 34 H 3.988904 3.304957 3.917117 10.994534 2.197698 35 H 2.807876 5.334178 7.110258 9.346127 2.829653 36 H 4.068373 5.512137 6.830559 11.090780 2.771191 37 H 3.275117 6.411626 7.883628 10.194369 3.500348 38 H 3.768768 1.993186 4.083158 9.650567 1.934900 39 H 5.246342 3.541899 4.828601 11.462973 2.713067 40 H 7.577766 5.921275 5.385465 15.026327 4.725860 41 H 7.554436 5.219715 5.571458 13.929297 4.711314 42 H 6.373577 3.227732 2.152703 12.893976 3.924784 43 H 3.356631 7.350129 8.731301 7.731069 5.807641 44 H 7.161675 2.101098 2.150310 11.999286 4.923987 45 H 4.091001 8.429979 10.129645 5.633763 7.125673 46 H 2.471781 5.645194 7.815868 5.650268 4.742743 47 H 5.836451 9.800440 11.667038 3.491821 8.899245 48 H 4.855990 7.557920 9.746141 3.492575 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075944 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167463 3.088193 1.393862 3.839512 4.492047 17 C 3.566387 3.638968 1.394844 3.627516 4.912188 18 C 3.672707 4.410190 5.889776 4.293176 2.217647 19 C 4.448056 4.387811 2.448925 4.862406 5.831682 20 C 4.744005 4.798513 2.438489 4.688912 6.168096 21 C 4.829588 2.528447 3.456236 6.032834 5.413412 22 C 3.915481 4.550150 6.181597 4.770560 2.436343 23 C 5.075360 5.073686 2.792551 5.194215 6.529096 24 C 4.940782 5.521579 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082587 6.531210 6.171637 26 C 6.159979 6.701176 8.326038 6.588379 4.722533 27 C 5.225216 5.707786 7.007965 5.441378 4.126024 28 C 7.353711 7.814506 9.423601 7.673780 5.972426 29 C 6.586577 6.977965 8.276338 6.709224 5.510733 30 C 7.537883 7.935846 9.402859 7.727172 6.302620 31 C 8.918586 9.259376 10.704543 9.041164 7.719751 32 H 1.093397 2.820923 2.634698 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183618 2.624186 34 H 2.746182 1.089004 2.863498 4.224627 3.071137 35 H 2.167379 4.190733 3.542110 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726330 38 H 3.224363 2.424010 2.714037 3.780125 3.754704 39 H 3.753456 3.880692 2.130288 3.631853 4.938101 40 H 5.161225 5.067867 3.424289 5.643463 6.474513 41 H 5.624887 5.706667 3.422490 5.391184 7.023708 42 H 4.987573 2.864245 3.752482 6.271990 5.568169 43 H 4.950374 5.420818 7.181146 5.813849 3.495997 44 H 6.467616 4.458131 4.880589 7.254556 7.021240 45 H 6.338685 6.919252 8.607015 6.861779 4.846118 46 H 4.581838 5.060448 6.146653 4.726468 3.725670 47 H 8.289201 8.740397 10.414996 8.629814 6.866147 48 H 7.053623 7.377369 8.512026 7.063609 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756148 1.390698 8.135189 2.424581 0.000000 21 C 3.510825 4.147688 6.837611 4.230613 4.780783 22 C 6.655095 7.280233 1.367515 8.010436 8.550308 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253534 9.142173 25 C 4.683030 4.173646 7.310930 5.294656 4.836389 26 C 9.123619 9.133868 2.510062 10.488923 10.501124 27 C 8.072786 7.528456 2.483908 9.379336 8.906637 28 C 10.312722 10.122475 3.780505 11.670742 11.502619 29 C 9.391459 8.693904 3.763538 10.679803 10.060451 30 C 10.434107 9.927459 4.269714 11.758906 11.304754 31 C 11.781782 11.146803 5.704916 13.091574 12.513646 32 H 2.751933 3.850035 4.310124 3.981665 4.820205 33 H 4.138132 4.472480 3.618166 5.461287 5.724493 34 H 2.923813 4.160713 4.696606 4.203037 5.158421 35 H 4.565811 3.833890 4.109526 5.587758 4.990376 36 H 3.377853 3.005256 5.356391 4.164654 3.854488 37 H 4.558891 4.630791 4.321856 5.527160 5.584711 38 H 3.997515 2.873325 4.912447 5.045673 4.187594 39 H 3.350684 1.082981 6.586850 3.865954 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409886 41 H 3.839188 2.163316 8.901717 3.399786 1.083112 42 H 3.411930 4.634040 7.088789 4.058841 5.147589 43 H 7.572312 8.317313 2.212293 8.917377 9.574530 44 H 5.567514 4.712713 8.037171 6.062582 5.266649 45 H 9.261730 9.535063 2.740363 10.627614 10.875139 46 H 7.295604 6.557489 2.672965 8.560007 7.927331 47 H 11.252218 11.157561 4.654904 12.617884 12.535419 48 H 9.716680 8.764543 4.630725 10.951190 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793633 8.843793 0.000000 24 C 7.841123 2.537993 9.783001 0.000000 25 C 2.091132 7.715559 5.337624 8.014535 0.000000 26 C 8.966694 3.031830 11.090276 1.400496 9.217614 27 C 7.909684 3.763459 9.720920 1.400251 7.721242 28 C 9.996812 4.411923 12.188686 2.421671 10.036214 29 C 9.057164 4.946489 10.951192 2.421943 8.676094 30 C 10.038542 5.208143 12.127065 2.794186 9.791637 31 C 11.270360 6.619395 13.398729 4.229411 10.871974 32 H 4.832635 4.221261 4.845958 5.693921 5.970422 33 H 3.239205 3.840986 6.110763 4.615208 3.884417 34 H 2.644658 4.517334 5.147161 5.954844 4.136156 35 H 6.343095 4.880192 5.736298 4.917811 6.513319 36 H 6.020117 5.791850 4.338278 6.412946 6.495574 37 H 6.910565 4.657289 5.956007 5.393513 7.551898 38 H 3.705142 5.655955 5.087979 5.587583 3.185217 39 H 4.597567 7.261051 3.369264 7.389152 4.185269 40 H 4.720481 8.515658 2.161347 9.973191 6.024590 41 H 5.585768 9.420152 2.144185 9.811626 5.311000 42 H 1.080328 6.933951 4.875644 8.211484 3.150494 43 H 7.625549 1.079879 9.813991 2.942753 8.520074 44 H 3.135364 8.552931 5.900857 8.604936 1.080400 45 H 9.182623 2.744859 11.344052 2.162149 9.658317 46 H 7.219966 4.025242 8.806462 2.146489 6.912445 47 H 10.897002 5.075216 13.184308 3.404368 10.998763 48 H 9.324474 5.884777 11.092370 3.404938 8.705400 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073797 7.527297 8.390852 33 H 5.755544 4.825400 6.829791 6.063789 6.962667 34 H 7.021058 6.359801 8.228103 7.669744 8.514572 35 H 6.211735 4.761056 7.162929 5.941587 7.047785 36 H 7.669644 6.422047 8.738486 7.660639 8.735783 37 H 6.492815 5.654220 7.607140 6.900860 7.786333 38 H 6.947039 5.176141 7.788348 6.252205 7.487626 39 H 8.782179 6.970317 9.663046 8.043112 9.335718 40 H 11.150580 10.206548 12.381126 11.534266 12.557970 41 H 11.193361 9.448707 12.122122 10.523920 11.818889 42 H 9.268731 8.446118 10.381086 9.651257 10.555559 43 H 2.929749 4.299356 4.258228 5.300109 5.283168 44 H 9.811731 8.161131 10.523033 8.996844 10.151589 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276942 3.312133 0.000000 34 H 9.878812 2.593863 1.778320 0.000000 35 H 8.297133 3.058463 4.282392 4.730454 0.000000 36 H 10.023433 2.492839 4.743553 4.531050 1.775913 37 H 9.105247 2.474572 4.897820 4.856646 1.774434 38 H 8.654493 4.034882 2.571813 3.478966 3.480640 39 H 10.486107 4.305556 4.508530 4.617707 3.518802 40 H 13.917343 4.512084 6.141395 4.678342 6.463635 41 H 12.964238 5.796002 6.571737 6.158349 5.545976 42 H 11.835645 4.756171 3.632452 2.540778 6.741903 43 H 6.623137 5.156666 4.671484 5.291615 5.938294 44 H 11.136718 6.907490 4.774633 5.187815 7.120306 45 H 4.583693 6.828602 6.010726 7.074213 6.644189 46 H 4.597578 5.588901 4.280208 5.824777 3.959110 47 H 2.675653 8.947843 7.744571 9.086257 8.163126 48 H 2.675796 8.059322 6.514393 8.172800 6.186770 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815210 0.000000 39 H 3.149862 4.689401 2.394778 0.000000 40 H 4.973089 6.181364 6.023013 4.948314 0.000000 41 H 4.518750 6.285511 4.734756 2.494155 4.297952 42 H 6.246256 7.042847 4.522389 5.255276 4.317023 43 H 6.830497 5.623960 6.644438 8.318925 9.355291 44 H 7.183227 8.308084 3.709128 4.560079 6.823392 45 H 7.949836 6.655677 7.499272 9.293989 11.201519 46 H 5.630093 5.099280 4.217448 5.943340 9.439514 47 H 9.706605 8.493290 8.834688 10.723937 13.291024 48 H 7.930802 7.348383 6.307414 8.008323 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043238 0.000000 43 H 10.463360 7.604911 0.000000 44 H 5.541749 4.166382 9.360429 0.000000 45 H 11.636934 9.362727 2.295587 10.334143 0.000000 46 H 8.425468 7.825640 4.765779 7.322312 4.294798 47 H 13.175195 11.234684 4.715165 11.495805 2.454999 48 H 10.459454 10.012179 6.316041 8.902925 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0273934346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852733476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2816 2626. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2287 1769. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000498 -0.000003343 -0.000002242 2 9 0.000000365 -0.000002221 -0.000000363 3 9 -0.000000475 0.000001930 0.000000354 4 8 -0.000000325 0.000001658 0.000000491 5 7 0.000000059 -0.000000817 0.000003321 6 7 -0.000000068 -0.000000426 -0.000001472 7 7 -0.000000029 0.000000572 0.000004073 8 7 0.000000283 -0.000000753 0.000005371 9 7 -0.000000424 0.000001845 -0.000000471 10 6 -0.000000058 0.000000171 0.000000303 11 6 0.000000084 -0.000000405 -0.000001713 12 6 0.000000259 -0.000001287 0.000001336 13 6 -0.000000164 0.000000585 0.000000329 14 6 -0.000000285 0.000001158 -0.000002954 15 6 0.000000208 -0.000001165 -0.000001885 16 6 0.000000342 -0.000000486 -0.000000149 17 6 -0.000000443 0.000002353 0.000000470 18 6 0.000000351 -0.000001397 -0.000001625 19 6 -0.000000247 -0.000000174 -0.000000199 20 6 -0.000000403 0.000002782 0.000000591 21 6 0.000000477 -0.000001795 0.000004030 22 6 0.000000511 -0.000003186 -0.000002144 23 6 -0.000000031 0.000001486 0.000000633 24 6 0.000000070 -0.000000818 -0.000001537 25 6 0.000000037 0.000000649 0.000005351 26 6 0.000000219 -0.000001651 -0.000002007 27 6 -0.000000172 0.000000839 -0.000000705 28 6 0.000000097 -0.000001044 -0.000001782 29 6 -0.000000248 0.000001567 -0.000000467 30 6 -0.000000147 0.000000572 -0.000000919 31 6 -0.000000079 0.000001401 -0.000000790 32 1 0.000000198 -0.000001408 -0.000002081 33 1 0.000000288 -0.000001424 0.000001568 34 1 0.000000426 -0.000002477 0.000001029 35 1 -0.000000426 0.000002100 -0.000002631 36 1 -0.000000373 0.000001684 -0.000002986 37 1 -0.000000189 0.000000664 -0.000004331 38 1 -0.000000177 0.000001773 0.000001858 39 1 -0.000000537 0.000003294 0.000000785 40 1 0.000000245 -0.000001148 -0.000000178 41 1 -0.000000687 0.000004093 0.000000902 42 1 0.000000485 -0.000002783 0.000003646 43 1 0.000000687 -0.000004252 -0.000002254 44 1 -0.000000166 0.000001596 0.000006378 45 1 0.000000468 -0.000003016 -0.000002488 46 1 -0.000000285 0.000001632 -0.000000432 47 1 0.000000265 -0.000001792 -0.000002051 48 1 -0.000000483 0.000002861 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001757 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 0.000000057 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= 2.77D-11 DEPred=-3.66D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00179 0.00313 0.00348 0.00502 0.00608 Eigenvalues --- 0.00874 0.00953 0.01192 0.01422 0.01498 Eigenvalues --- 0.01743 0.01873 0.01954 0.02098 0.02103 Eigenvalues --- 0.02149 0.02160 0.02179 0.02195 0.02207 Eigenvalues --- 0.02212 0.02217 0.02225 0.02237 0.02254 Eigenvalues --- 0.02270 0.02280 0.02289 0.02328 0.02475 Eigenvalues --- 0.02510 0.02718 0.02829 0.03445 0.03922 Eigenvalues --- 0.04945 0.05194 0.05289 0.05575 0.05613 Eigenvalues --- 0.05693 0.06032 0.06481 0.06545 0.07092 Eigenvalues --- 0.07676 0.08277 0.08413 0.09315 0.12342 Eigenvalues --- 0.14480 0.15239 0.15529 0.15946 0.15961 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16027 0.16087 0.16153 0.16406 0.17111 Eigenvalues --- 0.17585 0.19591 0.20299 0.21949 0.22209 Eigenvalues --- 0.22792 0.22985 0.23305 0.23911 0.24042 Eigenvalues --- 0.24208 0.24742 0.24817 0.24982 0.25124 Eigenvalues --- 0.25397 0.25850 0.26018 0.26579 0.27383 Eigenvalues --- 0.28458 0.29225 0.29756 0.30483 0.31961 Eigenvalues --- 0.32409 0.32718 0.33880 0.34513 0.34527 Eigenvalues --- 0.34580 0.34661 0.34761 0.34897 0.35051 Eigenvalues --- 0.35434 0.35489 0.35545 0.35578 0.35648 Eigenvalues --- 0.35725 0.35778 0.36032 0.36058 0.36229 Eigenvalues --- 0.36503 0.40388 0.41446 0.42085 0.42638 Eigenvalues --- 0.42914 0.43522 0.44180 0.45782 0.46392 Eigenvalues --- 0.46581 0.46829 0.47486 0.47780 0.47877 Eigenvalues --- 0.47990 0.49155 0.49885 0.50192 0.51933 Eigenvalues --- 0.52507 0.53578 0.55039 0.56404 0.61223 Eigenvalues --- 0.64458 0.65591 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.24589909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78786483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75685 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35650 0.00000 0.00000 0.00001 0.00001 1.35651 D8 3.03736 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02817 -0.00000 0.00000 -0.00001 -0.00001 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12130 -0.00000 0.00000 -0.00001 -0.00001 3.12129 D13 1.97291 -0.00000 0.00000 -0.00002 -0.00002 1.97289 D14 -2.22410 -0.00000 0.00000 -0.00002 -0.00002 -2.22412 D15 -0.16080 -0.00000 0.00000 -0.00002 -0.00002 -0.16082 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92015 -0.00000 0.00000 -0.00000 -0.00000 -0.92016 D31 1.25127 -0.00000 0.00000 -0.00000 -0.00000 1.25127 D32 -2.98622 0.00000 0.00000 -0.00000 -0.00000 -2.98623 D33 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D34 -0.81950 -0.00000 0.00000 -0.00000 -0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 -0.00000 -0.00000 1.22619 D36 1.17585 -0.00000 0.00000 -0.00000 -0.00000 1.17584 D37 -2.93591 -0.00000 0.00000 -0.00000 -0.00000 -2.93591 D38 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89022 D39 1.23061 -0.00000 0.00000 -0.00000 -0.00000 1.23060 D40 -0.85352 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96067 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 0.00000 0.00000 -0.00000 -0.00000 -2.99784 D43 1.20122 0.00000 0.00000 -0.00000 -0.00000 1.20122 D44 -0.90593 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88770 -0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97183 -0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20420 D48 -3.07063 -0.00000 0.00000 -0.00001 -0.00001 -3.07064 D49 0.06471 -0.00000 0.00000 -0.00001 -0.00001 0.06471 D50 1.14977 0.00000 0.00000 -0.00001 -0.00001 1.14976 D51 -1.99808 0.00000 0.00000 -0.00001 -0.00001 -1.99808 D52 -0.96892 -0.00000 0.00000 -0.00001 -0.00001 -0.96892 D53 2.16643 -0.00000 0.00000 -0.00001 -0.00001 2.16642 D54 1.11855 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 0.00000 0.00000 -0.00000 -0.00000 -3.12403 D61 1.05684 0.00000 0.00000 -0.00000 -0.00000 1.05684 D62 -1.03097 0.00000 0.00000 -0.00000 -0.00000 -1.03097 D63 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 D64 -1.22183 0.00000 0.00000 0.00000 0.00000 -1.22182 D65 -2.17108 0.00000 0.00000 0.00001 0.00001 -2.17107 D66 0.96013 -0.00000 0.00000 0.00000 0.00000 0.96014 D67 -0.10463 0.00000 0.00000 0.00001 0.00001 -0.10462 D68 3.02658 -0.00000 0.00000 0.00000 0.00000 3.02659 D69 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 0.00000 0.00000 0.00000 0.00000 3.13105 D71 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 -0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 0.00000 0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92654 0.00000 0.00000 0.00005 0.00005 -2.92649 D90 0.21669 0.00000 0.00000 0.00005 0.00005 0.21674 D91 0.22978 0.00000 0.00000 0.00005 0.00005 0.22983 D92 -2.91017 0.00000 0.00000 0.00005 0.00005 -2.91012 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000033 0.000004 NO Predicted change in Energy=-1.779228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702625 2.596030 2 9 0 -3.549740 -0.996920 1.767330 3 9 0 -6.992068 -0.956247 -1.398029 4 8 0 -0.814856 0.235599 -1.266427 5 7 0 -2.117994 2.018924 0.700409 6 7 0 1.555446 -1.053179 0.250009 7 7 0 -1.848167 2.725557 -0.421933 8 7 0 -3.657560 3.572037 0.623976 9 7 0 8.632064 0.992261 -1.669889 10 6 0 -1.513918 -0.222736 -0.135138 11 6 0 -0.878889 -1.581459 0.288215 12 6 0 -1.366036 0.817231 1.003267 13 6 0 -2.998720 -0.432973 -0.467661 14 6 0 -0.818771 -2.562053 -0.887482 15 6 0 0.489168 -1.409251 0.897566 16 6 0 -3.943088 -0.804519 0.487834 17 6 0 -3.470892 -0.248768 -1.767166 18 6 0 2.658563 -0.984793 1.075106 19 6 0 -5.286273 -0.986586 0.208983 20 6 0 -4.810130 -0.420913 -2.100106 21 6 0 -3.202415 2.529632 1.300655 22 6 0 2.416983 -1.301269 2.383379 23 6 0 -5.695603 -0.786910 -1.100030 24 6 0 3.953519 -0.574080 0.498795 25 6 0 -2.798463 3.644444 -0.421800 26 6 0 5.151765 -0.726348 1.207605 27 6 0 3.989664 -0.016983 -0.785354 28 6 0 6.357028 -0.323139 0.655842 29 6 0 5.189568 0.387725 -1.348615 30 6 0 6.378884 0.237067 -0.626870 31 6 0 7.624966 0.654452 -1.203880 32 1 0 -1.530683 -1.998294 1.060828 33 1 0 -0.311719 1.081042 1.105864 34 1 0 -1.733448 0.429171 1.952133 35 1 0 -0.159700 -2.178715 -1.667183 36 1 0 -1.814755 -2.714483 -1.309955 37 1 0 -0.436473 -3.527461 -0.547855 38 1 0 -1.011851 1.182596 -1.366727 39 1 0 -2.757871 0.030833 -2.532849 40 1 0 -5.983275 -1.271816 0.986481 41 1 0 -5.164110 -0.275490 -3.113360 42 1 0 -3.611547 2.120413 2.212937 43 1 0 3.101844 -1.308138 3.218278 44 1 0 -2.866361 4.390506 -1.200290 45 1 0 5.152433 -1.174201 2.195069 46 1 0 3.063241 0.096736 -1.335552 47 1 0 7.280171 -0.445804 1.210591 48 1 0 5.209114 0.820743 -2.342253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073546 3.504786 6.083722 2.957509 0.000000 6 N 2.560131 5.326194 8.705482 3.094973 4.809868 7 N 5.960937 4.641666 6.400638 2.825030 1.353436 8 N 7.158804 4.711077 5.976019 4.773511 2.188211 9 N 9.348242 12.812793 15.747511 9.485759 11.056044 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372226 2.392219 3.829887 12 C 3.662986 2.939982 6.368962 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855147 14 C 3.920978 4.117750 6.399131 2.823203 5.019435 15 C 1.745161 4.152022 7.838614 3.014777 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246786 9.962524 4.363115 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394608 20 C 7.399412 4.108215 2.353794 4.133793 4.587296 21 C 5.942305 3.574212 5.813409 4.189623 1.340555 22 C 1.715644 6.006157 10.146345 5.111539 5.867034 23 C 7.497147 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621474 11.115299 5.148688 6.605119 25 C 7.097837 5.186421 6.301246 4.033400 2.089188 26 C 4.705954 8.723685 12.422353 6.530447 7.787372 27 C 4.968840 8.019918 11.038841 4.835146 6.607261 28 C 6.079920 9.991668 13.521005 7.446021 8.792795 29 C 6.287147 9.380930 12.255650 6.006913 7.762717 30 C 6.759632 10.287491 13.446227 7.222114 8.782575 31 C 8.190715 11.680290 14.706792 8.450441 10.020648 32 H 2.775465 2.361882 6.079356 3.304361 4.075889 33 H 3.335185 3.903875 7.419372 2.568206 2.075246 34 H 3.345025 2.316636 6.387179 3.352672 2.059612 35 H 4.387733 4.968390 6.946087 2.533525 5.201979 36 H 4.787808 3.928089 5.468430 3.115233 5.151568 37 H 3.827755 4.632079 7.092938 3.849694 5.928580 38 H 5.213105 4.584047 6.351270 0.972456 2.489186 39 H 6.457839 4.491645 4.493391 2.328317 3.849143 40 H 6.948559 2.570484 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393327 42 H 5.821954 3.149626 5.825190 4.845614 2.128084 43 H 2.452566 6.815106 11.105007 6.151117 6.682493 44 H 8.044086 6.188548 6.756354 4.634252 3.130034 45 H 4.439710 8.714482 12.666758 7.041167 8.080171 46 H 4.897774 7.386168 10.110485 3.881198 5.889409 47 H 6.780734 10.858207 14.517653 8.492902 9.729372 48 H 7.108157 9.844292 12.366005 6.147195 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695651 12.765262 0.000000 10 C 3.202962 2.981008 4.423998 10.333084 0.000000 11 C 2.491290 4.471487 5.864492 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350768 1.548989 13 C 4.651895 3.361871 4.203076 11.779294 1.536036 14 C 3.034385 5.406960 6.926059 10.127368 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204499 4.387973 12.884822 2.574380 17 C 5.475412 3.645477 4.511203 12.166806 2.548321 18 C 1.379249 6.026478 7.801386 6.864871 4.410784 19 C 6.842166 5.098886 4.858597 14.183304 3.864265 20 C 6.814936 4.635706 4.969174 13.523118 3.842576 21 C 6.047944 2.199929 1.323503 12.298070 3.533844 22 C 2.314101 6.502046 7.984027 7.766370 4.791466 23 C 7.380462 5.253571 5.111383 14.448953 4.328487 24 C 2.458086 6.737574 8.668015 5.389378 5.515268 25 C 6.440148 1.321899 1.355337 11.800371 4.085011 26 C 3.735950 7.973085 9.819417 4.831777 6.818205 27 C 2.840967 6.460176 8.564305 4.832479 5.545677 28 C 4.873690 8.819375 10.745482 3.509286 7.911228 29 C 4.223582 7.473547 9.607426 3.509909 6.839731 30 C 5.069438 8.597612 10.649734 2.595193 7.921461 31 C 6.470616 9.728369 11.796133 1.159968 9.242883 32 H 3.327891 4.961265 5.978548 10.939911 2.140846 33 H 2.962041 2.720160 4.199039 9.365038 2.164533 34 H 3.988911 3.304957 3.917118 10.994542 2.197698 35 H 2.807879 5.334179 7.110245 9.346133 2.829651 36 H 4.068374 5.512145 6.830546 11.090785 2.771192 37 H 3.275118 6.411628 7.883620 10.194371 3.500348 38 H 3.768758 1.993186 4.083149 9.650556 1.934901 39 H 5.246340 3.541902 4.828572 11.462969 2.713067 40 H 7.577763 5.921296 5.385468 15.026326 4.725859 41 H 7.554434 5.219726 5.571430 13.929293 4.711314 42 H 6.373584 3.227732 2.152703 12.893993 3.924773 43 H 3.356631 7.350132 8.731326 7.731064 5.807646 44 H 7.161665 2.101098 2.150310 11.999266 4.923987 45 H 4.090993 8.430018 10.129713 5.633763 7.125685 46 H 2.471791 5.645115 7.815794 5.650269 4.742725 47 H 5.836446 9.800470 11.667096 3.491821 8.899256 48 H 4.855996 7.557854 9.746078 3.492575 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492046 17 C 3.566389 3.638966 1.394844 3.627517 4.912189 18 C 3.672707 4.410198 5.889778 4.293175 2.217647 19 C 4.448054 4.387813 2.448925 4.862397 5.831682 20 C 4.744007 4.798511 2.438489 4.688911 6.168097 21 C 4.829583 2.528447 3.456221 6.032824 5.413416 22 C 3.915481 4.550163 6.181602 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194209 6.529096 24 C 4.940782 5.521586 7.020511 5.352434 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159974 6.701203 8.326042 6.588361 4.722530 27 C 5.225222 5.707767 7.007958 5.441402 4.126027 28 C 7.353708 7.814529 9.423605 7.673765 5.972424 29 C 6.586582 6.977949 8.276332 6.709245 5.510736 30 C 7.537883 7.935850 9.402858 7.727174 6.302620 31 C 8.918587 9.259380 10.704542 9.041167 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863496 4.224627 3.071145 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753460 3.880689 2.130288 3.631859 4.938103 40 H 5.161221 5.067868 3.424289 5.643452 6.474513 41 H 5.624889 5.706664 3.422490 5.391185 7.023709 42 H 4.987567 2.864245 3.752458 6.271976 5.568176 43 H 4.950375 5.420832 7.181151 5.813845 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021236 45 H 6.338675 6.919294 8.607023 6.861744 4.846112 46 H 4.581849 5.060403 6.146641 4.726515 3.725676 47 H 8.289195 8.740431 10.415003 8.629790 6.866144 48 H 7.053631 7.377338 8.512017 7.063644 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510818 4.147664 6.837625 4.230603 4.780758 22 C 6.655100 7.280237 1.367515 8.010441 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769317 1.475714 9.253535 9.142171 25 C 4.683042 4.173641 7.310930 5.294670 4.836388 26 C 9.123625 9.133869 2.510061 10.488927 10.501123 27 C 8.072780 7.528451 2.483908 9.379330 8.906633 28 C 10.312728 10.122476 3.780504 11.670745 11.502618 29 C 9.391454 8.693899 3.763538 10.679798 10.060447 30 C 10.434106 9.927457 4.269713 11.758905 11.304751 31 C 11.781782 11.146801 5.704916 13.091573 12.513643 32 H 2.751931 3.850039 4.310123 3.981664 4.820209 33 H 4.138133 4.472479 3.618175 5.461288 5.724493 34 H 2.923812 4.160709 4.696619 4.203035 5.158416 35 H 4.565801 3.833887 4.109526 5.587748 4.990370 36 H 3.377841 3.005259 5.356390 4.164642 3.854488 37 H 4.558883 4.630793 4.321852 5.527152 5.584712 38 H 3.997521 2.873332 4.912439 5.045681 4.187602 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411910 4.634007 7.088810 4.058815 5.147551 43 H 7.572320 8.317318 2.212292 8.917385 9.574534 44 H 5.567530 4.712713 8.037166 6.062602 5.266655 45 H 9.261740 9.535065 2.740361 10.627620 10.875138 46 H 7.295591 6.557481 2.672964 8.559997 7.927325 47 H 11.252227 11.157563 4.654903 12.617891 12.535418 48 H 9.716670 8.764536 4.630725 10.951182 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793614 8.843798 0.000000 24 C 7.841135 2.537993 9.783001 0.000000 25 C 2.091132 7.715568 5.337632 8.014531 0.000000 26 C 8.966738 3.031833 11.090277 1.400496 9.217641 27 C 7.909658 3.763454 9.720916 1.400251 7.721197 28 C 9.996851 4.411925 12.188687 2.421671 10.036237 29 C 9.057139 4.946485 10.951188 2.421943 8.676050 30 C 10.038550 5.208141 12.127063 2.794186 9.791627 31 C 11.270367 6.619393 13.398727 4.229411 10.871963 32 H 4.832631 4.221261 4.845960 5.693921 5.970423 33 H 3.239210 3.840997 6.110763 4.615216 3.884416 34 H 2.644660 4.517352 5.147157 5.954855 4.136157 35 H 6.343085 4.880191 5.736289 4.917813 6.513313 36 H 6.020103 5.791847 4.338271 6.412946 6.495572 37 H 6.910558 4.657281 5.956003 5.393511 7.551895 38 H 3.705133 5.655951 5.087988 5.587574 3.185211 39 H 4.597540 7.261054 3.369265 7.389150 4.185256 40 H 4.720476 8.515663 2.161347 9.973191 6.024608 41 H 5.585740 9.420155 2.144185 9.811624 5.310995 42 H 1.080328 6.933983 4.875610 8.211504 3.150495 43 H 7.625578 1.079879 9.813997 2.942751 8.520085 44 H 3.135364 8.552936 5.900872 8.604927 1.080400 45 H 9.182692 2.744867 11.344054 2.162148 9.658369 46 H 7.219904 4.025235 8.806455 2.146489 6.912362 47 H 10.897061 5.075220 13.184310 3.404368 10.998804 48 H 9.324425 5.884771 11.092363 3.404938 8.705327 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435226 32 H 6.804006 6.148838 8.073793 7.527302 8.390852 33 H 5.755577 4.825376 6.829819 6.063770 6.962673 34 H 7.021090 6.359788 8.228131 7.669733 8.514581 35 H 6.211718 4.761085 7.162915 5.941613 7.047789 36 H 7.669627 6.422070 8.738473 7.660661 8.735786 37 H 6.492786 5.654250 7.607116 6.900886 7.786334 38 H 6.947044 5.176112 7.788350 6.252179 7.487615 39 H 8.782178 6.970312 9.663045 8.043107 9.335715 40 H 11.150585 10.206542 12.381130 11.534260 12.557969 41 H 11.193358 9.448704 12.122119 10.523916 11.818885 42 H 9.268785 8.446100 10.381135 9.651242 10.555576 43 H 2.929755 4.299346 4.258231 5.300100 5.283163 44 H 9.811753 8.161079 10.523050 8.996791 10.151572 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276948 3.312130 0.000000 34 H 9.878820 2.593862 1.778320 0.000000 35 H 8.297139 3.058463 4.282396 4.730455 0.000000 36 H 10.023438 2.492838 4.743554 4.531048 1.775912 37 H 9.105249 2.474573 4.897820 4.856647 1.774434 38 H 8.654482 4.034882 2.571810 3.478964 3.480639 39 H 10.486104 4.305562 4.508529 4.617703 3.518803 40 H 13.917342 4.512081 6.141395 4.678340 6.463623 41 H 12.964234 5.796006 6.571736 6.158344 5.545972 42 H 11.835662 4.756163 3.632460 2.540781 6.741890 43 H 6.623132 5.156666 4.671497 5.291636 5.938292 44 H 11.136699 6.907492 4.774630 5.187816 7.120300 45 H 4.583693 6.828592 6.010777 7.074262 6.644155 46 H 4.597578 5.588910 4.280154 5.824741 3.959167 47 H 2.675652 8.947837 7.744612 9.086297 8.163103 48 H 2.675797 8.059329 6.514358 8.172775 6.186811 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815210 0.000000 39 H 3.149873 4.689408 2.394783 0.000000 40 H 4.973074 6.181354 6.023021 4.948314 0.000000 41 H 4.518754 6.285514 4.734764 2.494155 4.297952 42 H 6.246235 7.042836 4.522379 5.255244 4.317002 43 H 6.830494 5.623952 6.644435 8.318928 9.355299 44 H 7.183228 8.308082 3.709123 4.560069 6.823416 45 H 7.949803 6.655624 7.499285 9.293989 11.201527 46 H 5.630137 5.099340 4.217397 5.943333 9.439503 47 H 9.706582 8.493252 8.834698 10.723936 13.291031 48 H 7.930838 7.348428 6.307376 8.008316 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463364 7.604951 0.000000 44 H 5.541750 4.166383 9.360435 0.000000 45 H 11.636930 9.362806 2.295608 10.334190 0.000000 46 H 8.425464 7.825588 4.765766 7.322222 4.294797 47 H 13.175191 11.234753 4.715172 11.495841 2.455000 48 H 10.459450 10.012140 6.316029 8.902841 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0273479133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852278030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2284 1768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000482 -0.000003390 -0.000002301 2 9 0.000000357 -0.000002210 -0.000000354 3 9 -0.000000350 0.000001940 0.000000402 4 8 -0.000000308 0.000001660 0.000000595 5 7 -0.000000031 -0.000000813 0.000003059 6 7 -0.000000004 -0.000000435 -0.000001478 7 7 0.000000062 0.000000449 0.000003903 8 7 0.000000224 -0.000000876 0.000005510 9 7 -0.000000431 0.000001864 -0.000000467 10 6 -0.000000024 0.000000109 0.000000212 11 6 0.000000000 -0.000000260 -0.000001721 12 6 0.000000302 -0.000001285 0.000001376 13 6 -0.000000140 0.000000687 0.000000123 14 6 -0.000000235 0.000001058 -0.000003052 15 6 0.000000241 -0.000001225 -0.000001796 16 6 0.000000190 -0.000000539 -0.000000007 17 6 -0.000000383 0.000002371 0.000000592 18 6 0.000000216 -0.000001424 -0.000001713 19 6 -0.000000055 -0.000000165 -0.000000044 20 6 -0.000000454 0.000002769 0.000000629 21 6 0.000000474 -0.000001569 0.000004127 22 6 0.000000542 -0.000003195 -0.000002070 23 6 -0.000000197 0.000001525 0.000000367 24 6 0.000000129 -0.000000802 -0.000001473 25 6 0.000000075 0.000000586 0.000005550 26 6 0.000000272 -0.000001698 -0.000002004 27 6 -0.000000186 0.000000923 -0.000000821 28 6 0.000000017 -0.000001061 -0.000001648 29 6 -0.000000238 0.000001508 -0.000000446 30 6 -0.000000119 0.000000648 -0.000001050 31 6 -0.000000107 0.000001351 -0.000000750 32 1 0.000000209 -0.000001359 -0.000002079 33 1 0.000000278 -0.000001442 0.000001587 34 1 0.000000409 -0.000002504 0.000001044 35 1 -0.000000420 0.000002111 -0.000002614 36 1 -0.000000347 0.000001684 -0.000002965 37 1 -0.000000195 0.000000674 -0.000004325 38 1 -0.000000255 0.000001780 0.000001845 39 1 -0.000000526 0.000003280 0.000000762 40 1 0.000000208 -0.000001149 -0.000000195 41 1 -0.000000689 0.000004090 0.000000900 42 1 0.000000500 -0.000002730 0.000003612 43 1 0.000000692 -0.000004222 -0.000002244 44 1 -0.000000151 0.000001582 0.000006363 45 1 0.000000450 -0.000002961 -0.000002473 46 1 -0.000000284 0.000001575 -0.000000440 47 1 0.000000280 -0.000001751 -0.000002030 48 1 -0.000000483 0.000002836 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000036 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= -7.09D-11 DEPred=-1.78D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00182 0.00315 0.00358 0.00517 0.00606 Eigenvalues --- 0.00874 0.00959 0.01197 0.01427 0.01501 Eigenvalues --- 0.01737 0.01868 0.01953 0.02097 0.02104 Eigenvalues --- 0.02150 0.02161 0.02179 0.02196 0.02207 Eigenvalues --- 0.02214 0.02217 0.02225 0.02236 0.02254 Eigenvalues --- 0.02270 0.02281 0.02289 0.02327 0.02472 Eigenvalues --- 0.02511 0.02704 0.02792 0.03421 0.03926 Eigenvalues --- 0.04948 0.05220 0.05290 0.05576 0.05613 Eigenvalues --- 0.05694 0.06026 0.06483 0.06532 0.06977 Eigenvalues --- 0.07709 0.08318 0.08434 0.09321 0.12345 Eigenvalues --- 0.14630 0.15268 0.15603 0.15957 0.15963 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16027 0.16094 0.16154 0.16427 0.17093 Eigenvalues --- 0.17546 0.19611 0.20089 0.21980 0.22213 Eigenvalues --- 0.22843 0.23013 0.23341 0.23960 0.24056 Eigenvalues --- 0.24215 0.24754 0.24838 0.24997 0.25174 Eigenvalues --- 0.25458 0.25855 0.26074 0.26593 0.27401 Eigenvalues --- 0.28512 0.29130 0.29722 0.30627 0.31969 Eigenvalues --- 0.32517 0.32798 0.33758 0.34518 0.34528 Eigenvalues --- 0.34584 0.34669 0.34739 0.34899 0.35066 Eigenvalues --- 0.35443 0.35489 0.35555 0.35588 0.35655 Eigenvalues --- 0.35733 0.35784 0.36034 0.36060 0.36258 Eigenvalues --- 0.36428 0.40406 0.41482 0.42091 0.42651 Eigenvalues --- 0.42985 0.43526 0.44317 0.45905 0.46448 Eigenvalues --- 0.46647 0.46843 0.47498 0.47814 0.47913 Eigenvalues --- 0.48010 0.49193 0.49961 0.50268 0.51978 Eigenvalues --- 0.52510 0.53592 0.55057 0.56411 0.61197 Eigenvalues --- 0.64514 0.65371 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.20797434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82302467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.076615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702626 2.596025 2 9 0 -3.549742 -0.996931 1.767324 3 9 0 -6.992067 -0.956238 -1.398038 4 8 0 -0.814856 0.235607 -1.266424 5 7 0 -2.117998 2.018918 0.700422 6 7 0 1.555447 -1.053182 0.250005 7 7 0 -1.848173 2.725558 -0.421917 8 7 0 -3.657560 3.572036 0.624004 9 7 0 8.632066 0.992250 -1.669897 10 6 0 -1.513919 -0.222735 -0.135138 11 6 0 -0.878889 -1.581460 0.288208 12 6 0 -1.366038 0.817225 1.003273 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818768 -2.562048 -0.887495 15 6 0 0.489169 -1.409254 0.897561 16 6 0 -3.943089 -0.804522 0.487828 17 6 0 -3.470891 -0.248758 -1.767168 18 6 0 2.658562 -0.984792 1.075104 19 6 0 -5.286273 -0.986588 0.208976 20 6 0 -4.810129 -0.420901 -2.100110 21 6 0 -3.202414 2.529627 1.300677 22 6 0 2.416980 -1.301268 2.383377 23 6 0 -5.695603 -0.786903 -1.100037 24 6 0 3.953519 -0.574081 0.498793 25 6 0 -2.798467 3.644447 -0.421774 26 6 0 5.151758 -0.726296 1.207626 27 6 0 3.989672 -0.017039 -0.785380 28 6 0 6.357022 -0.323090 0.655862 29 6 0 5.189577 0.387666 -1.348642 30 6 0 6.378885 0.237061 -0.626874 31 6 0 7.624968 0.654442 -1.203886 32 1 0 -1.530682 -1.998299 1.060819 33 1 0 -0.311721 1.081036 1.105872 34 1 0 -1.733451 0.429159 1.952137 35 1 0 -0.159697 -2.178706 -1.667193 36 1 0 -1.814752 -2.714477 -1.309969 37 1 0 -0.436470 -3.527458 -0.547872 38 1 0 -1.011853 1.182605 -1.366720 39 1 0 -2.757869 0.030848 -2.532849 40 1 0 -5.983276 -1.271822 0.986471 41 1 0 -5.164107 -0.275471 -3.113363 42 1 0 -3.611542 2.120404 2.212958 43 1 0 3.101839 -1.308137 3.218278 44 1 0 -2.866367 4.390513 -1.200260 45 1 0 5.152422 -1.174102 2.195111 46 1 0 3.063255 0.096640 -1.335595 47 1 0 7.280159 -0.445712 1.210630 48 1 0 5.209128 0.820640 -2.342299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073537 3.504785 6.083720 2.957509 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809872 7 N 5.960929 4.641663 6.400631 2.825029 1.353436 8 N 7.158793 4.711079 5.976024 4.773514 2.188211 9 N 9.348244 12.812797 15.747509 9.485760 11.056054 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662978 2.939982 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117751 6.399133 2.823204 5.019436 15 C 1.745161 4.152023 7.838615 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368675 17 C 6.250858 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246788 9.962525 4.363114 5.654926 19 C 6.542096 2.333259 2.343746 4.864580 4.394605 20 C 7.399411 4.108216 2.353794 4.133792 4.587294 21 C 5.942294 3.574214 5.813415 4.189626 1.340555 22 C 1.715644 6.006156 10.146345 5.111535 5.867026 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621476 11.115299 5.148688 6.605121 25 C 7.097828 5.186420 6.301244 4.033402 2.089188 26 C 4.705953 8.723681 12.422353 6.530442 7.787349 27 C 4.968843 8.019928 11.038842 4.835155 6.607296 28 C 6.079921 9.991665 13.521004 7.446016 8.792778 29 C 6.287150 9.380940 12.255650 6.006920 7.762750 30 C 6.759634 10.287495 13.446227 7.222115 8.782582 31 C 8.190716 11.680294 14.706791 8.450442 10.020657 32 H 2.775465 2.361883 6.079359 3.304361 4.075888 33 H 3.335175 3.903875 7.419372 2.568206 2.075247 34 H 3.345016 2.316635 6.387178 3.352672 2.059612 35 H 4.387736 4.968391 6.946089 2.533527 5.201980 36 H 4.787811 3.928090 5.468433 3.115235 5.151569 37 H 3.827761 4.632080 7.092941 3.849695 5.928580 38 H 5.213100 4.584046 6.351267 0.972456 2.489187 39 H 6.457836 4.491645 4.493391 2.328317 3.849143 40 H 6.948558 2.570483 2.608283 5.836132 5.084405 41 H 8.352196 5.191126 2.597541 4.752723 5.393326 42 H 5.821942 3.149632 5.825202 4.845618 2.128084 43 H 2.452566 6.815104 11.105005 6.151113 6.682484 44 H 8.044077 6.188546 6.756350 4.634254 3.130033 45 H 4.439709 8.714473 12.666759 7.041158 8.080128 46 H 4.897777 7.386185 10.110487 3.881216 5.889473 47 H 6.780733 10.858200 14.517652 8.492895 9.729340 48 H 7.108160 9.844306 12.366006 6.147207 8.023764 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695663 12.765272 0.000000 10 C 3.202964 2.981006 4.424001 10.333086 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549776 2.430094 3.603318 10.350776 1.548989 13 C 4.651897 3.361867 4.203081 11.779295 1.536036 14 C 3.034383 5.406960 6.926064 10.127362 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509291 4.204495 4.387977 12.884824 2.574380 17 C 5.475414 3.645472 4.511210 12.166804 2.548321 18 C 1.379249 6.026478 7.801383 6.864872 4.410784 19 C 6.842167 5.098881 4.858602 14.183304 3.864265 20 C 6.814937 4.635700 4.969181 13.523116 3.842575 21 C 6.047947 2.199929 1.323503 12.298079 3.533848 22 C 2.314100 6.502040 7.984016 7.766373 4.791463 23 C 7.380463 5.253565 5.111388 14.448952 4.328487 24 C 2.458086 6.737578 8.668015 5.389379 5.515269 25 C 6.440153 1.321899 1.355337 11.800383 4.085012 26 C 3.735954 7.973064 9.819387 4.831777 6.818199 27 C 2.840962 6.460215 8.564343 4.832479 5.545686 28 C 4.873692 8.819358 10.745458 3.509287 7.911223 29 C 4.223578 7.473585 9.607464 3.509909 6.839739 30 C 5.069438 8.597623 10.649741 2.595193 7.921463 31 C 6.470616 9.728381 11.796142 1.159968 9.242884 32 H 3.327890 4.961263 5.978550 10.939910 2.140846 33 H 2.962045 2.720161 4.199037 9.365047 2.164533 34 H 3.988913 3.304957 3.917118 10.994550 2.197698 35 H 2.807877 5.334179 7.110251 9.346126 2.829652 36 H 4.068373 5.512144 6.830552 11.090779 2.771192 37 H 3.275115 6.411628 7.883624 10.194363 3.500348 38 H 3.768762 1.993185 4.083152 9.650561 1.934901 39 H 5.246341 3.541898 4.828580 11.462966 2.713067 40 H 7.577765 5.921290 5.385471 15.026328 4.725859 41 H 7.554435 5.219720 5.571438 13.929290 4.711314 42 H 6.373587 3.227732 2.152703 12.894000 3.924778 43 H 3.356631 7.350124 8.731312 7.731070 5.807643 44 H 7.161670 2.101098 2.150310 11.999279 4.923988 45 H 4.091001 8.429977 10.129658 5.633763 7.125676 46 H 2.471781 5.645187 7.815866 5.650268 4.742743 47 H 5.836450 9.800439 11.667053 3.491822 8.899248 48 H 4.855990 7.557915 9.746142 3.492574 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492047 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410197 5.889778 4.293176 2.217647 19 C 4.448055 4.387812 2.448925 4.862399 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456227 6.032829 5.413415 22 C 3.915481 4.550156 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521587 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082590 6.531209 6.171635 26 C 6.159979 6.701186 8.326039 6.588377 4.722533 27 C 5.225216 5.707794 7.007964 5.441378 4.126024 28 C 7.353711 7.814517 9.423602 7.673777 5.972426 29 C 6.586577 6.977973 8.276337 6.709223 5.510733 30 C 7.537883 7.935856 9.402859 7.727170 6.302620 31 C 8.918586 9.259387 10.704543 9.041162 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863496 4.224627 3.071144 35 H 2.167379 4.190734 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938102 40 H 5.161223 5.067868 3.424289 5.643454 6.474514 41 H 5.624890 5.706663 3.422490 5.391187 7.023710 42 H 4.987570 2.864245 3.752467 6.271982 5.568176 43 H 4.950374 5.420824 7.181149 5.813848 3.495997 44 H 6.467616 4.458131 4.880595 7.254556 7.021237 45 H 6.338685 6.919262 8.607017 6.861775 4.846118 46 H 4.581839 5.060453 6.146651 4.726470 3.725670 47 H 8.289200 8.740408 10.414998 8.629810 6.866147 48 H 7.053623 7.377376 8.512025 7.063609 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510823 4.147671 6.837622 4.230609 4.780765 22 C 6.655099 7.280235 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683041 4.173642 7.310928 5.294668 4.836388 26 C 9.123622 9.133867 2.510062 10.488926 10.501123 27 C 8.072787 7.528453 2.483908 9.379335 8.906633 28 C 10.312725 10.122473 3.780505 11.670744 11.502617 29 C 9.391460 8.693900 3.763538 10.679802 10.060447 30 C 10.434108 9.927456 4.269714 11.758907 11.304750 31 C 11.781784 11.146800 5.704916 13.091574 12.513641 32 H 2.751932 3.850041 4.310124 3.981666 4.820211 33 H 4.138133 4.472478 3.618173 5.461287 5.724492 34 H 2.923811 4.160708 4.696618 4.203034 5.158416 35 H 4.565802 3.833888 4.109527 5.587749 4.990372 36 H 3.377843 3.005262 5.356391 4.164644 3.854491 37 H 4.558885 4.630795 4.321854 5.527154 5.584714 38 H 3.997520 2.873330 4.912440 5.045679 4.187599 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411919 4.634017 7.088806 4.058826 5.147563 43 H 7.572317 8.317315 2.212293 8.917383 9.574532 44 H 5.567528 4.712713 8.037166 6.062599 5.266654 45 H 9.261734 9.535063 2.740363 10.627617 10.875139 46 H 7.295603 6.557485 2.672965 8.560006 7.927326 47 H 11.252221 11.157560 4.654904 12.617887 12.535417 48 H 9.716679 8.764538 4.630725 10.951189 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841135 2.537994 9.783001 0.000000 25 C 2.091132 7.715559 5.337631 8.014533 0.000000 26 C 8.966710 3.031831 11.090276 1.400496 9.217615 27 C 7.909692 3.763459 9.720918 1.400251 7.721238 28 C 9.996829 4.411924 12.188686 2.421671 10.036215 29 C 9.057173 4.946489 10.951189 2.421943 8.676090 30 C 10.038556 5.208144 12.127063 2.794186 9.791636 31 C 11.270375 6.619396 13.398726 4.229411 10.871974 32 H 4.832633 4.221261 4.845962 5.693921 5.970423 33 H 3.239208 3.840989 6.110762 4.615218 3.884416 34 H 2.644659 4.517346 5.147157 5.954857 4.136157 35 H 6.343089 4.880193 5.736291 4.917811 6.513316 36 H 6.020109 5.791849 4.338274 6.412945 6.495576 37 H 6.910561 4.657286 5.956006 5.393509 7.551897 38 H 3.705135 5.655947 5.087985 5.587576 3.185213 39 H 4.597547 7.261051 3.369265 7.389149 4.185258 40 H 4.720481 8.515663 2.161347 9.973193 6.024605 41 H 5.585747 9.420153 2.144185 9.811623 5.310995 42 H 1.080328 6.933971 4.875621 8.211502 3.150494 43 H 7.625564 1.079879 9.813995 2.942753 8.520075 44 H 3.135364 8.552928 5.900869 8.604930 1.080400 45 H 9.182641 2.744860 11.344054 2.162149 9.658319 46 H 7.219969 4.025241 8.806459 2.146489 6.912437 47 H 10.897022 5.075217 13.184308 3.404368 10.998765 48 H 9.324481 5.884777 11.092365 3.404938 8.705394 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755555 4.825410 6.829803 6.063801 6.962681 34 H 7.021074 6.359813 8.228119 7.669757 8.514587 35 H 6.211734 4.761057 7.162927 5.941588 7.047784 36 H 7.669642 6.422048 8.738484 7.660640 8.735782 37 H 6.492809 5.654218 7.607133 6.900856 7.786328 38 H 6.947033 5.176133 7.788342 6.252199 7.487619 39 H 8.782176 6.970312 9.663042 8.043106 9.335714 40 H 11.150583 10.206548 12.381128 11.534266 12.557971 41 H 11.193358 9.448702 12.122118 10.523914 11.818883 42 H 9.268756 8.446132 10.381112 9.651273 10.555580 43 H 2.929750 4.299356 4.258229 5.300109 5.283168 44 H 9.811727 8.161121 10.523029 8.996834 10.151582 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276956 3.312129 0.000000 34 H 9.878828 2.593861 1.778320 0.000000 35 H 8.297132 3.058463 4.282397 4.730455 0.000000 36 H 10.023432 2.492838 4.743554 4.531047 1.775913 37 H 9.105241 2.474573 4.897820 4.856646 1.774434 38 H 8.654488 4.034882 2.571811 3.478964 3.480641 39 H 10.486101 4.305563 4.508528 4.617703 3.518804 40 H 13.917344 4.512083 6.141395 4.678339 6.463624 41 H 12.964231 5.796008 6.571736 6.158344 5.545974 42 H 11.835668 4.756167 3.632457 2.540781 6.741896 43 H 6.623138 5.156666 4.671487 5.291628 5.938294 44 H 11.136712 6.907493 4.774631 5.187816 7.120303 45 H 4.583693 6.828601 6.010736 7.074229 6.644188 46 H 4.597578 5.588901 4.280217 5.824786 3.959113 47 H 2.675653 8.947842 7.744584 9.086275 8.163124 48 H 2.675796 8.059322 6.514405 8.172811 6.186771 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149875 4.689410 2.394780 0.000000 40 H 4.973076 6.181356 6.023019 4.948314 0.000000 41 H 4.518757 6.285517 4.734761 2.494155 4.297952 42 H 6.246243 7.042841 4.522383 5.255253 4.317012 43 H 6.830496 5.623957 6.644430 8.318925 9.355297 44 H 7.183231 8.308084 3.709124 4.560070 6.823412 45 H 7.949833 6.655670 7.499266 9.293988 11.201523 46 H 5.630096 5.099280 4.217439 5.943335 9.439512 47 H 9.706601 8.493282 8.834682 10.723933 13.291027 48 H 7.930804 7.348381 6.307407 8.008316 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463362 7.604935 0.000000 44 H 5.541749 4.166382 9.360425 0.000000 45 H 11.636933 9.362754 2.295589 10.334140 0.000000 46 H 8.425462 7.825648 4.765779 7.322300 4.294798 47 H 13.175191 11.234713 4.715166 11.495801 2.454999 48 H 10.459446 10.012192 6.316041 8.902913 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0272196166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850995252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1089. 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 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3152 624. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000516 -0.000003358 -0.000002243 2 9 0.000000362 -0.000002214 -0.000000386 3 9 -0.000000360 0.000001935 0.000000405 4 8 -0.000000250 0.000001589 0.000000585 5 7 0.000000202 -0.000000887 0.000003211 6 7 0.000000008 -0.000000405 -0.000001547 7 7 -0.000000038 0.000000584 0.000004037 8 7 0.000000289 -0.000000688 0.000005470 9 7 -0.000000344 0.000001887 -0.000000496 10 6 -0.000000018 0.000000163 0.000000191 11 6 0.000000055 -0.000000427 -0.000001730 12 6 0.000000274 -0.000001281 0.000001460 13 6 -0.000000115 0.000000619 0.000000225 14 6 -0.000000277 0.000001158 -0.000002970 15 6 0.000000172 -0.000001136 -0.000001806 16 6 0.000000141 -0.000000555 -0.000000059 17 6 -0.000000385 0.000002321 0.000000535 18 6 0.000000218 -0.000001466 -0.000001718 19 6 -0.000000034 -0.000000167 -0.000000042 20 6 -0.000000466 0.000002783 0.000000623 21 6 0.000000374 -0.000001683 0.000004044 22 6 0.000000502 -0.000003157 -0.000002084 23 6 -0.000000190 0.000001522 0.000000412 24 6 0.000000116 -0.000000793 -0.000001509 25 6 -0.000000024 0.000000590 0.000005358 26 6 0.000000255 -0.000001669 -0.000001948 27 6 -0.000000151 0.000000853 -0.000000792 28 6 0.000000147 -0.000001025 -0.000001751 29 6 -0.000000269 0.000001568 -0.000000496 30 6 -0.000000131 0.000000593 -0.000000938 31 6 -0.000000233 0.000001320 -0.000000720 32 1 0.000000177 -0.000001366 -0.000002117 33 1 0.000000278 -0.000001425 0.000001576 34 1 0.000000438 -0.000002479 0.000001040 35 1 -0.000000409 0.000002113 -0.000002652 36 1 -0.000000358 0.000001691 -0.000002980 37 1 -0.000000198 0.000000685 -0.000004321 38 1 -0.000000243 0.000001747 0.000001863 39 1 -0.000000563 0.000003276 0.000000758 40 1 0.000000202 -0.000001144 -0.000000201 41 1 -0.000000680 0.000004092 0.000000894 42 1 0.000000526 -0.000002785 0.000003632 43 1 0.000000687 -0.000004246 -0.000002243 44 1 -0.000000153 0.000001575 0.000006382 45 1 0.000000462 -0.000003015 -0.000002516 46 1 -0.000000282 0.000001634 -0.000000418 47 1 0.000000259 -0.000001794 -0.000002059 48 1 -0.000000489 0.000002865 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000029 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= 1.27D-11 DEPred=-1.08D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00183 0.00317 0.00356 0.00500 0.00606 Eigenvalues --- 0.00872 0.00967 0.01190 0.01431 0.01502 Eigenvalues --- 0.01741 0.01872 0.01954 0.02098 0.02104 Eigenvalues --- 0.02149 0.02160 0.02180 0.02196 0.02207 Eigenvalues --- 0.02213 0.02217 0.02223 0.02238 0.02254 Eigenvalues --- 0.02270 0.02281 0.02289 0.02327 0.02473 Eigenvalues --- 0.02511 0.02704 0.02804 0.03458 0.03922 Eigenvalues --- 0.04946 0.05219 0.05295 0.05580 0.05613 Eigenvalues --- 0.05694 0.06038 0.06497 0.06544 0.06979 Eigenvalues --- 0.07706 0.08310 0.08414 0.09323 0.12340 Eigenvalues --- 0.14637 0.15230 0.15545 0.15958 0.15961 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16096 0.16157 0.16422 0.17104 Eigenvalues --- 0.17533 0.19619 0.20194 0.21975 0.22228 Eigenvalues --- 0.22834 0.23071 0.23345 0.23965 0.24041 Eigenvalues --- 0.24212 0.24754 0.24825 0.24993 0.25157 Eigenvalues --- 0.25468 0.25862 0.26064 0.26581 0.27445 Eigenvalues --- 0.28500 0.29180 0.29751 0.30559 0.31967 Eigenvalues --- 0.32505 0.32781 0.33847 0.34515 0.34524 Eigenvalues --- 0.34579 0.34661 0.34705 0.34891 0.35069 Eigenvalues --- 0.35444 0.35490 0.35553 0.35589 0.35658 Eigenvalues --- 0.35737 0.35782 0.36034 0.36059 0.36253 Eigenvalues --- 0.36440 0.40420 0.41437 0.42087 0.42647 Eigenvalues --- 0.42995 0.43525 0.44345 0.45906 0.46490 Eigenvalues --- 0.46591 0.46835 0.47504 0.47804 0.47919 Eigenvalues --- 0.47997 0.49242 0.49960 0.50337 0.51975 Eigenvalues --- 0.52494 0.53593 0.55063 0.56417 0.61207 Eigenvalues --- 0.64404 0.65488 1.28673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.05736041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83133263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 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1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20420 D48 -3.07064 -0.00000 0.00000 0.00000 0.00000 -3.07064 D49 0.06471 -0.00000 0.00000 0.00000 0.00000 0.06471 D50 1.14976 0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99808 0.00000 0.00000 0.00000 0.00000 -1.99808 D52 -0.96892 -0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16643 D54 1.11855 0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 -0.00000 -3.12403 D61 1.05684 -0.00000 0.00000 -0.00000 -0.00000 1.05684 D62 -1.03097 -0.00000 0.00000 -0.00000 -0.00000 -1.03097 D63 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 D64 -1.22183 0.00000 0.00000 0.00001 0.00001 -1.22182 D65 -2.17108 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.231875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702628 2.596029 2 9 0 -3.549739 -0.996915 1.767332 3 9 0 -6.992069 -0.956247 -1.398025 4 8 0 -0.814857 0.235596 -1.266430 5 7 0 -2.117992 2.018923 0.700405 6 7 0 1.555445 -1.053179 0.250009 7 7 0 -1.848168 2.725554 -0.421940 8 7 0 -3.657554 3.572041 0.623976 9 7 0 8.632062 0.992267 -1.669885 10 6 0 -1.513918 -0.222737 -0.135140 11 6 0 -0.878890 -1.581460 0.288214 12 6 0 -1.366034 0.817231 1.003264 13 6 0 -2.998720 -0.432974 -0.467662 14 6 0 -0.818771 -2.562056 -0.887482 15 6 0 0.489168 -1.409252 0.897566 16 6 0 -3.943088 -0.804517 0.487835 17 6 0 -3.470893 -0.248772 -1.767166 18 6 0 2.658562 -0.984794 1.075106 19 6 0 -5.286273 -0.986584 0.208986 20 6 0 -4.810132 -0.420917 -2.100105 21 6 0 -3.202408 2.529637 1.300655 22 6 0 2.416982 -1.301272 2.383379 23 6 0 -5.695604 -0.786910 -1.100028 24 6 0 3.953518 -0.574080 0.498795 25 6 0 -2.798461 3.644444 -0.421804 26 6 0 5.151765 -0.726355 1.207603 27 6 0 3.989662 -0.016975 -0.785350 28 6 0 6.357028 -0.323144 0.655841 29 6 0 5.189565 0.387735 -1.348610 30 6 0 6.378882 0.237071 -0.626867 31 6 0 7.624965 0.654456 -1.203877 32 1 0 -1.530684 -1.998294 1.060828 33 1 0 -0.311717 1.081041 1.105859 34 1 0 -1.733446 0.429172 1.952131 35 1 0 -0.159699 -2.178718 -1.667183 36 1 0 -1.814755 -2.714485 -1.309956 37 1 0 -0.436474 -3.527463 -0.547854 38 1 0 -1.011853 1.182592 -1.366732 39 1 0 -2.757872 0.030827 -2.532851 40 1 0 -5.983275 -1.271811 0.986485 41 1 0 -5.164112 -0.275496 -3.113359 42 1 0 -3.611537 2.120420 2.212940 43 1 0 3.101843 -1.308141 3.218278 44 1 0 -2.866361 4.390504 -1.200295 45 1 0 5.152433 -1.174214 2.195064 46 1 0 3.063238 0.096750 -1.335545 47 1 0 7.280171 -0.445815 1.210587 48 1 0 5.209111 0.820760 -2.342245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073548 3.504785 6.083722 2.957509 0.000000 6 N 2.560131 5.326193 8.705482 3.094973 4.809866 7 N 5.960940 4.641663 6.400635 2.825029 1.353436 8 N 7.158805 4.711077 5.976025 4.773513 2.188211 9 N 9.348242 12.812790 15.747511 9.485758 11.056038 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662988 2.939982 6.368962 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920977 4.117753 6.399132 2.823202 5.019435 15 C 1.745161 4.152021 7.838613 3.014777 4.311443 16 C 5.233943 1.352351 3.588283 3.734316 3.368676 17 C 6.250860 3.613670 3.610466 2.745884 3.614096 18 C 2.534430 6.246785 9.962524 4.363116 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587297 21 C 5.942305 3.574212 5.813415 4.189625 1.340555 22 C 1.715644 6.006155 10.146344 5.111540 5.867034 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621472 11.115299 5.148689 6.605115 25 C 7.097840 5.186420 6.301247 4.033401 2.089188 26 C 4.705954 8.723684 12.422353 6.530448 7.787372 27 C 4.968840 8.019914 11.038841 4.835145 6.607252 28 C 6.079920 9.991667 13.521005 7.446022 8.792794 29 C 6.287147 9.380927 12.255650 6.006912 7.762708 30 C 6.759632 10.287489 13.446228 7.222113 8.782569 31 C 8.190714 11.680287 14.706792 8.450440 10.020642 32 H 2.775465 2.361883 6.079355 3.304361 4.075889 33 H 3.335188 3.903874 7.419373 2.568206 2.075247 34 H 3.345026 2.316635 6.387179 3.352672 2.059612 35 H 4.387732 4.968392 6.946090 2.533525 5.201978 36 H 4.787807 3.928093 5.468432 3.115232 5.151569 37 H 3.827753 4.632081 7.092939 3.849693 5.928580 38 H 5.213108 4.584046 6.351268 0.972456 2.489187 39 H 6.457839 4.491645 4.493391 2.328318 3.849145 40 H 6.948558 2.570484 2.608282 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393329 42 H 5.821953 3.149629 5.825199 4.845616 2.128084 43 H 2.452567 6.815104 11.105006 6.151119 6.682494 44 H 8.044089 6.188546 6.756353 4.634253 3.130034 45 H 4.439710 8.714482 12.666757 7.041168 8.080175 46 H 4.897773 7.386164 10.110485 3.881195 5.889396 47 H 6.780734 10.858206 14.517653 8.492903 9.729373 48 H 7.108157 9.844288 12.366006 6.147193 8.023699 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695647 12.765254 0.000000 10 C 3.202962 2.981007 4.424000 10.333083 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549770 2.430094 3.603318 10.350763 1.548989 13 C 4.651894 3.361869 4.203080 11.779293 1.536036 14 C 3.034386 5.406959 6.926062 10.127369 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509289 4.204496 4.387976 12.884821 2.574380 17 C 5.475412 3.645475 4.511210 12.166806 2.548321 18 C 1.379249 6.026478 7.801383 6.864871 4.410784 19 C 6.842165 5.098883 4.858601 14.183302 3.864265 20 C 6.814936 4.635704 4.969182 13.523119 3.842576 21 C 6.047941 2.199929 1.323503 12.298061 3.533846 22 C 2.314101 6.502049 7.984025 7.766370 4.791466 23 C 7.380462 5.253568 5.111389 14.448953 4.328487 24 C 2.458086 6.737573 8.668011 5.389378 5.515267 25 C 6.440147 1.321899 1.355337 11.800365 4.085011 26 C 3.735949 7.973088 9.819415 4.831777 6.818205 27 C 2.840968 6.460169 8.564294 4.832479 5.545674 28 C 4.873689 8.819376 10.745479 3.509286 7.911227 29 C 4.223582 7.473540 9.607415 3.509909 6.839728 30 C 5.069438 8.597610 10.649727 2.595193 7.921459 31 C 6.470616 9.728366 11.796125 1.159968 9.242881 32 H 3.327891 4.961264 5.978549 10.939911 2.140846 33 H 2.962037 2.720161 4.199038 9.365032 2.164533 34 H 3.988908 3.304957 3.917118 10.994537 2.197698 35 H 2.807879 5.334177 7.110248 9.346134 2.829651 36 H 4.068375 5.512143 6.830550 11.090786 2.771192 37 H 3.275119 6.411627 7.883623 10.194374 3.500347 38 H 3.768759 1.993185 4.083151 9.650556 1.934901 39 H 5.246340 3.541902 4.828580 11.462970 2.713067 40 H 7.577763 5.921292 5.385471 15.026325 4.725859 41 H 7.554434 5.219725 5.571439 13.929295 4.711314 42 H 6.373581 3.227732 2.152703 12.893983 3.924776 43 H 3.356631 7.350135 8.731324 7.731063 5.807647 44 H 7.161664 2.101098 2.150310 11.999261 4.923987 45 H 4.090992 8.430025 10.129715 5.633763 7.125686 46 H 2.471792 5.645103 7.815780 5.650269 4.742721 47 H 5.836445 9.800474 11.667095 3.491820 8.899256 48 H 4.855996 7.557843 9.746064 3.492575 7.152574 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839505 4.492046 17 C 3.566389 3.638967 1.394844 3.627517 4.912188 18 C 3.672706 4.410196 5.889777 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831681 20 C 4.744006 4.798512 2.438489 4.688911 6.168096 21 C 4.829585 2.528447 3.456226 6.032827 5.413415 22 C 3.915481 4.550163 6.181602 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194210 6.529096 24 C 4.940782 5.521582 7.020510 5.352435 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171635 26 C 6.159973 6.701203 8.326042 6.588359 4.722529 27 C 5.225222 5.707759 7.007957 5.441405 4.126027 28 C 7.353707 7.814528 9.423605 7.673764 5.972423 29 C 6.586583 6.977941 8.276331 6.709248 5.510736 30 C 7.537883 7.935846 9.402858 7.727175 6.302620 31 C 8.918587 9.259375 10.704541 9.041168 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755185 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714042 3.780126 3.754699 39 H 3.753459 3.880690 2.130288 3.631858 4.938103 40 H 5.161222 5.067868 3.424289 5.643455 6.474512 41 H 5.624888 5.706665 3.422490 5.391184 7.023709 42 H 4.987569 2.864245 3.752465 6.271980 5.568175 43 H 4.950375 5.420832 7.181151 5.813844 3.495998 44 H 6.467616 4.458131 4.880595 7.254554 7.021237 45 H 6.338673 6.919296 8.607023 6.861740 4.846111 46 H 4.581850 5.060393 6.146638 4.726521 3.725677 47 H 8.289194 8.740431 10.415003 8.629788 6.866143 48 H 7.053632 7.377329 8.512015 7.063649 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510822 4.147671 6.837621 4.230608 4.780765 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769317 1.475714 9.253534 9.142172 25 C 4.683041 4.173643 7.310929 5.294669 4.836391 26 C 9.123625 9.133869 2.510061 10.488927 10.501124 27 C 8.072778 7.528451 2.483908 9.379329 8.906633 28 C 10.312727 10.122476 3.780504 11.670745 11.502619 29 C 9.391452 8.693899 3.763538 10.679796 10.060448 30 C 10.434105 9.927457 4.269713 11.758904 11.304752 31 C 11.781780 11.146801 5.704916 13.091572 12.513643 32 H 2.751930 3.850038 4.310124 3.981663 4.820207 33 H 4.138133 4.472480 3.618173 5.461288 5.724493 34 H 2.923811 4.160709 4.696616 4.203035 5.158417 35 H 4.565804 3.833887 4.109526 5.587750 4.990371 36 H 3.377844 3.005258 5.356390 4.164645 3.854488 37 H 4.558885 4.630793 4.321853 5.527154 5.584711 38 H 3.997520 2.873331 4.912442 5.045680 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411916 4.634015 7.088805 4.058823 5.147561 43 H 7.572319 8.317318 2.212292 8.917383 9.574534 44 H 5.567528 4.712715 8.037167 6.062600 5.266656 45 H 9.261740 9.535065 2.740361 10.627620 10.875138 46 H 7.295588 6.557481 2.672964 8.559996 7.927325 47 H 11.252226 11.157564 4.654903 12.617890 12.535419 48 H 9.716668 8.764536 4.630725 10.951181 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841130 2.537992 9.783000 0.000000 25 C 2.091132 7.715569 5.337633 8.014529 0.000000 26 C 8.966735 3.031834 11.090277 1.400496 9.217643 27 C 7.909647 3.763454 9.720916 1.400251 7.721189 28 C 9.996848 4.411925 12.188687 2.421671 10.036237 29 C 9.057128 4.946484 10.951187 2.421943 8.676041 30 C 10.038542 5.208141 12.127062 2.794186 9.791623 31 C 11.270359 6.619393 13.398727 4.229411 10.871958 32 H 4.832633 4.221261 4.845958 5.693921 5.970423 33 H 3.239209 3.840998 6.110763 4.615212 3.884416 34 H 2.644659 4.517351 5.147157 5.954852 4.136157 35 H 6.343087 4.880190 5.736291 4.917813 6.513314 36 H 6.020107 5.791846 4.338273 6.412947 6.495573 37 H 6.910560 4.657280 5.956004 5.393512 7.551896 38 H 3.705134 5.655955 5.087986 5.587576 3.185212 39 H 4.597547 7.261055 3.369265 7.389151 4.185260 40 H 4.720480 8.515661 2.161347 9.973190 6.024606 41 H 5.585747 9.420155 2.144185 9.811625 5.310998 42 H 1.080328 6.933979 4.875619 8.211497 3.150495 43 H 7.625575 1.079879 9.813996 2.942751 8.520087 44 H 3.135364 8.552938 5.900872 8.604926 1.080400 45 H 9.182693 2.744868 11.344054 2.162148 9.658374 46 H 7.219890 4.025234 8.806455 2.146489 6.912350 47 H 10.897059 5.075220 13.184310 3.404368 10.998807 48 H 9.324411 5.884770 11.092363 3.404938 8.705314 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435226 32 H 6.804005 6.148838 8.073793 7.527302 8.390852 33 H 5.755576 4.825367 6.829817 6.063761 6.962668 34 H 7.021089 6.359780 8.228129 7.669726 8.514576 35 H 6.211715 4.761088 7.162913 5.941617 7.047790 36 H 7.669625 6.422073 8.738472 7.660664 8.735787 37 H 6.492784 5.654256 7.607115 6.900892 7.786336 38 H 6.947047 5.176110 7.788353 6.252177 7.487615 39 H 8.782179 6.970313 9.663046 8.043108 9.335716 40 H 11.150584 10.206541 12.381129 11.534259 12.557968 41 H 11.193359 9.448705 12.122120 10.523918 11.818886 42 H 9.268780 8.446089 10.381129 9.651230 10.555567 43 H 2.929756 4.299345 4.258231 5.300099 5.283163 44 H 9.811756 8.161072 10.523052 8.996783 10.151569 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276942 3.312131 0.000000 34 H 9.878815 2.593863 1.778320 0.000000 35 H 8.297140 3.058463 4.282395 4.730455 0.000000 36 H 10.023438 2.492838 4.743554 4.531049 1.775913 37 H 9.105251 2.474573 4.897820 4.856647 1.774434 38 H 8.654482 4.034882 2.571811 3.478964 3.480639 39 H 10.486105 4.305560 4.508530 4.617704 3.518803 40 H 13.917341 4.512081 6.141395 4.678340 6.463626 41 H 12.964236 5.796004 6.571737 6.158345 5.545973 42 H 11.835652 4.756166 3.632458 2.540781 6.741893 43 H 6.623132 5.156666 4.671498 5.291635 5.938291 44 H 11.136695 6.907492 4.774631 5.187816 7.120301 45 H 4.583693 6.828591 6.010780 7.074263 6.644150 46 H 4.597578 5.588911 4.280141 5.824731 3.959175 47 H 2.675652 8.947837 7.744612 9.086296 8.163099 48 H 2.675797 8.059330 6.514346 8.172766 6.186817 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815210 0.000000 39 H 3.149870 4.689406 2.394782 0.000000 40 H 4.973078 6.181356 6.023020 4.948314 0.000000 41 H 4.518753 6.285513 4.734763 2.494155 4.297952 42 H 6.246241 7.042840 4.522381 5.255252 4.317009 43 H 6.830493 5.623951 6.644439 8.318929 9.355297 44 H 7.183228 8.308082 3.709124 4.560072 6.823413 45 H 7.949799 6.655618 7.499290 9.293989 11.201526 46 H 5.630143 5.099349 4.217392 5.943334 9.439501 47 H 9.706579 8.493249 8.834701 10.723937 13.291030 48 H 7.930843 7.348436 6.307372 8.008317 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043208 0.000000 43 H 10.463364 7.604946 0.000000 44 H 5.541753 4.166383 9.360438 0.000000 45 H 11.636930 9.362805 2.295610 10.334196 0.000000 46 H 8.425466 7.825574 4.765765 7.322210 4.294797 47 H 13.175192 11.234749 4.715173 11.495845 2.455001 48 H 10.459452 10.012125 6.316028 8.902829 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0273594158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852393138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2805. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3553 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2714 42. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000495 -0.000003373 -0.000002274 2 9 0.000000365 -0.000002205 -0.000000358 3 9 -0.000000382 0.000001943 0.000000393 4 8 -0.000000349 0.000001672 0.000000539 5 7 0.000000023 -0.000000835 0.000003162 6 7 -0.000000030 -0.000000423 -0.000001498 7 7 0.000000057 0.000000510 0.000003897 8 7 0.000000228 -0.000000865 0.000005444 9 7 -0.000000417 0.000001864 -0.000000472 10 6 -0.000000016 0.000000127 0.000000243 11 6 0.000000022 -0.000000283 -0.000001706 12 6 0.000000275 -0.000001331 0.000001362 13 6 -0.000000127 0.000000663 0.000000192 14 6 -0.000000241 0.000001082 -0.000003026 15 6 0.000000241 -0.000001249 -0.000001829 16 6 0.000000213 -0.000000522 -0.000000039 17 6 -0.000000410 0.000002363 0.000000539 18 6 0.000000265 -0.000001416 -0.000001680 19 6 -0.000000120 -0.000000164 -0.000000104 20 6 -0.000000439 0.000002770 0.000000619 21 6 0.000000435 -0.000001554 0.000004107 22 6 0.000000532 -0.000003205 -0.000002094 23 6 -0.000000148 0.000001506 0.000000457 24 6 0.000000097 -0.000000797 -0.000001486 25 6 0.000000043 0.000000589 0.000005548 26 6 0.000000257 -0.000001712 -0.000001998 27 6 -0.000000190 0.000000904 -0.000000772 28 6 0.000000050 -0.000001045 -0.000001687 29 6 -0.000000224 0.000001525 -0.000000467 30 6 -0.000000109 0.000000638 -0.000001020 31 6 -0.000000132 0.000001352 -0.000000744 32 1 0.000000217 -0.000001378 -0.000002079 33 1 0.000000286 -0.000001437 0.000001572 34 1 0.000000419 -0.000002492 0.000001040 35 1 -0.000000427 0.000002103 -0.000002613 36 1 -0.000000355 0.000001684 -0.000002971 37 1 -0.000000195 0.000000668 -0.000004326 38 1 -0.000000228 0.000001780 0.000001844 39 1 -0.000000511 0.000003300 0.000000768 40 1 0.000000222 -0.000001150 -0.000000192 41 1 -0.000000685 0.000004096 0.000000898 42 1 0.000000508 -0.000002752 0.000003626 43 1 0.000000685 -0.000004228 -0.000002246 44 1 -0.000000148 0.000001580 0.000006374 45 1 0.000000451 -0.000002956 -0.000002471 46 1 -0.000000285 0.000001575 -0.000000450 47 1 0.000000269 -0.000001748 -0.000002025 48 1 -0.000000484 0.000002826 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001755 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 0.000000034 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= -1.41D-11 DEPred=-1.23D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00315 0.00355 0.00514 0.00607 Eigenvalues --- 0.00873 0.00961 0.01205 0.01435 0.01502 Eigenvalues --- 0.01739 0.01871 0.01953 0.02097 0.02104 Eigenvalues --- 0.02150 0.02162 0.02180 0.02196 0.02208 Eigenvalues --- 0.02214 0.02217 0.02225 0.02238 0.02254 Eigenvalues --- 0.02270 0.02281 0.02289 0.02328 0.02475 Eigenvalues --- 0.02512 0.02702 0.02806 0.03433 0.03930 Eigenvalues --- 0.04950 0.05230 0.05290 0.05575 0.05613 Eigenvalues --- 0.05694 0.06026 0.06490 0.06536 0.06978 Eigenvalues --- 0.07706 0.08321 0.08457 0.09317 0.12346 Eigenvalues --- 0.14583 0.15278 0.15603 0.15956 0.15963 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16093 0.16156 0.16431 0.17099 Eigenvalues --- 0.17537 0.19639 0.20151 0.21976 0.22210 Eigenvalues --- 0.22834 0.23014 0.23337 0.23961 0.24067 Eigenvalues --- 0.24220 0.24754 0.24838 0.24998 0.25162 Eigenvalues --- 0.25457 0.25859 0.26069 0.26595 0.27403 Eigenvalues --- 0.28533 0.29158 0.29762 0.30624 0.31983 Eigenvalues --- 0.32514 0.32767 0.33843 0.34517 0.34528 Eigenvalues --- 0.34584 0.34669 0.34769 0.34907 0.35069 Eigenvalues --- 0.35450 0.35489 0.35555 0.35591 0.35655 Eigenvalues --- 0.35734 0.35787 0.36035 0.36061 0.36255 Eigenvalues --- 0.36461 0.40401 0.41483 0.42090 0.42648 Eigenvalues --- 0.42996 0.43529 0.44304 0.45894 0.46479 Eigenvalues --- 0.46649 0.46841 0.47515 0.47803 0.47917 Eigenvalues --- 0.48001 0.49234 0.49959 0.50265 0.52017 Eigenvalues --- 0.52486 0.53586 0.55068 0.56413 0.61247 Eigenvalues --- 0.64533 0.65465 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.24722125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83639698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 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2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75685 0.00000 0.00000 0.00000 0.00000 -0.75685 D7 1.35651 -0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00000 -0.00000 1.05800 D12 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12129 D13 1.97290 0.00000 0.00000 -0.00000 -0.00000 1.97290 D14 -2.22411 0.00000 0.00000 0.00000 0.00000 -2.22411 D15 -0.16081 0.00000 0.00000 0.00000 0.00000 -0.16081 D16 -0.01610 0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11912 -0.00000 0.00000 -0.00000 -0.00000 0.11912 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01443 D27 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 -0.00000 -0.00000 -0.92016 D31 1.25127 0.00000 0.00000 -0.00000 -0.00000 1.25127 D32 -2.98623 -0.00000 0.00000 -0.00000 -0.00000 -2.98623 D33 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D34 -0.81950 0.00000 0.00000 -0.00000 -0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 -0.00000 -0.00000 1.22619 D36 1.17585 0.00000 0.00000 -0.00000 -0.00000 1.17584 D37 -2.93591 0.00000 0.00000 -0.00000 -0.00000 -2.93592 D38 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D39 1.23061 -0.00000 0.00000 0.00000 0.00000 1.23061 D40 -0.85353 -0.00000 0.00000 0.00000 0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 -0.00000 0.00000 0.00000 0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 0.00000 0.00000 -0.88770 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 0.00000 -0.00000 -0.00000 -3.07064 D49 0.06471 0.00000 0.00000 -0.00000 -0.00000 0.06471 D50 1.14976 -0.00000 0.00000 -0.00000 -0.00000 1.14976 D51 -1.99808 -0.00000 0.00000 -0.00000 -0.00000 -1.99808 D52 -0.96892 0.00000 0.00000 -0.00000 -0.00000 -0.96892 D53 2.16643 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.11855 -0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93016 -0.00000 0.00000 -0.00001 -0.00001 1.93015 D64 -1.22182 -0.00000 0.00000 -0.00001 -0.00001 -1.22183 D65 -2.17107 -0.00000 0.00000 -0.00001 -0.00001 -2.17108 D66 0.96014 0.00000 0.00000 -0.00001 -0.00001 0.96013 D67 -0.10462 -0.00000 0.00000 -0.00001 -0.00001 -0.10463 D68 3.02659 0.00000 0.00000 -0.00001 -0.00001 3.02658 D69 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D74 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92649 -0.00000 0.00000 -0.00005 -0.00005 -2.92654 D90 0.21675 -0.00000 0.00000 -0.00005 -0.00005 0.21669 D91 0.22984 -0.00000 0.00000 -0.00006 -0.00006 0.22978 D92 -2.91012 -0.00000 0.00000 -0.00006 -0.00006 -2.91017 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.286418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702625 2.596025 2 9 0 -3.549742 -0.996931 1.767324 3 9 0 -6.992067 -0.956238 -1.398039 4 8 0 -0.814856 0.235609 -1.266423 5 7 0 -2.117999 2.018919 0.700423 6 7 0 1.555447 -1.053181 0.250005 7 7 0 -1.848173 2.725559 -0.421916 8 7 0 -3.657564 3.572034 0.624003 9 7 0 8.632067 0.992247 -1.669898 10 6 0 -1.513918 -0.222734 -0.135138 11 6 0 -0.878888 -1.581459 0.288208 12 6 0 -1.366039 0.817226 1.003274 13 6 0 -2.998719 -0.432970 -0.467664 14 6 0 -0.818768 -2.562048 -0.887495 15 6 0 0.489169 -1.409253 0.897561 16 6 0 -3.943089 -0.804523 0.487828 17 6 0 -3.470891 -0.248757 -1.767168 18 6 0 2.658563 -0.984792 1.075104 19 6 0 -5.286273 -0.986588 0.208975 20 6 0 -4.810128 -0.420900 -2.100110 21 6 0 -3.202417 2.529625 1.300676 22 6 0 2.416980 -1.301267 2.383377 23 6 0 -5.695602 -0.786903 -1.100038 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798469 3.644447 -0.421774 26 6 0 5.151759 -0.726295 1.207626 27 6 0 3.989673 -0.017040 -0.785380 28 6 0 6.357022 -0.323090 0.655862 29 6 0 5.189577 0.387664 -1.348643 30 6 0 6.378886 0.237059 -0.626875 31 6 0 7.624969 0.654440 -1.203887 32 1 0 -1.530681 -1.998299 1.060819 33 1 0 -0.311722 1.081037 1.105873 34 1 0 -1.733451 0.429159 1.952137 35 1 0 -0.159697 -2.178705 -1.667193 36 1 0 -1.814751 -2.714476 -1.309969 37 1 0 -0.436469 -3.527457 -0.547872 38 1 0 -1.011853 1.182606 -1.366719 39 1 0 -2.757869 0.030850 -2.532848 40 1 0 -5.983276 -1.271823 0.986471 41 1 0 -5.164107 -0.275470 -3.113363 42 1 0 -3.611546 2.120400 2.212956 43 1 0 3.101839 -1.308137 3.218278 44 1 0 -2.866369 4.390513 -1.200260 45 1 0 5.152422 -1.174101 2.195111 46 1 0 3.063256 0.096638 -1.335596 47 1 0 7.280159 -0.445712 1.210630 48 1 0 5.209129 0.820637 -2.342300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073537 3.504785 6.083719 2.957509 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809873 7 N 5.960929 4.641663 6.400632 2.825029 1.353436 8 N 7.158794 4.711077 5.976019 4.773513 2.188211 9 N 9.348244 12.812798 15.747509 9.485760 11.056056 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662978 2.939982 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117750 6.399133 2.823204 5.019436 15 C 1.745161 4.152023 7.838615 3.014777 4.311444 16 C 5.233942 1.352351 3.588283 3.734315 3.368675 17 C 6.250859 3.613670 3.610466 2.745883 3.614093 18 C 2.534430 6.246788 9.962525 4.363114 5.654927 19 C 6.542096 2.333259 2.343746 4.864580 4.394605 20 C 7.399411 4.108216 2.353794 4.133792 4.587294 21 C 5.942294 3.574212 5.813411 4.189625 1.340555 22 C 1.715644 6.006156 10.146345 5.111536 5.867027 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621477 11.115299 5.148689 6.605122 25 C 7.097828 5.186420 6.301242 4.033402 2.089188 26 C 4.705953 8.723681 12.422353 6.530442 7.787351 27 C 4.968843 8.019929 11.038842 4.835156 6.607298 28 C 6.079921 9.991666 13.521004 7.446017 8.792779 29 C 6.287150 9.380941 12.255650 6.006921 7.762753 30 C 6.759634 10.287496 13.446228 7.222115 8.782585 31 C 8.190716 11.680294 14.706791 8.450442 10.020659 32 H 2.775465 2.361883 6.079359 3.304361 4.075888 33 H 3.335175 3.903875 7.419371 2.568206 2.075247 34 H 3.345016 2.316636 6.387178 3.352672 2.059612 35 H 4.387736 4.968390 6.946089 2.533527 5.201980 36 H 4.787811 3.928089 5.468432 3.115235 5.151569 37 H 3.827761 4.632079 7.092941 3.849695 5.928580 38 H 5.213100 4.584047 6.351267 0.972456 2.489187 39 H 6.457836 4.491645 4.493391 2.328316 3.849142 40 H 6.948559 2.570484 2.608283 5.836132 5.084405 41 H 8.352197 5.191126 2.597541 4.752722 5.393325 42 H 5.821942 3.149629 5.825196 4.845617 2.128084 43 H 2.452566 6.815104 11.105006 6.151114 6.682485 44 H 8.044077 6.188546 6.756348 4.634254 3.130033 45 H 4.439709 8.714473 12.666760 7.041158 8.080129 46 H 4.897777 7.386186 10.110487 3.881217 5.889476 47 H 6.780733 10.858200 14.517652 8.492895 9.729342 48 H 7.108160 9.844307 12.366006 6.147208 8.023767 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612381 10.695666 12.765277 0.000000 10 C 3.202965 2.981007 4.424000 10.333087 0.000000 11 C 2.491290 4.471486 5.864493 10.045716 1.558402 12 C 3.549776 2.430094 3.603318 10.350777 1.548989 13 C 4.651897 3.361868 4.203078 11.779295 1.536036 14 C 3.034383 5.406961 6.926062 10.127361 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509291 4.204495 4.387974 12.884825 2.574380 17 C 5.475414 3.645472 4.511206 12.166805 2.548321 18 C 1.379249 6.026479 7.801385 6.864872 4.410784 19 C 6.842167 5.098881 4.858598 14.183305 3.864265 20 C 6.814938 4.635700 4.969177 13.523116 3.842575 21 C 6.047948 2.199929 1.323503 12.298083 3.533846 22 C 2.314100 6.502041 7.984018 7.766373 4.791463 23 C 7.380463 5.253565 5.111384 14.448952 4.328487 24 C 2.458086 6.737579 8.668018 5.389379 5.515269 25 C 6.440153 1.321899 1.355336 11.800387 4.085012 26 C 3.735954 7.973064 9.819390 4.831777 6.818199 27 C 2.840962 6.460217 8.564347 4.832479 5.545687 28 C 4.873692 8.819359 10.745461 3.509287 7.911224 29 C 4.223578 7.473588 9.607468 3.509909 6.839740 30 C 5.069438 8.597625 10.649745 2.595193 7.921463 31 C 6.470616 9.728383 11.796147 1.159968 9.242885 32 H 3.327890 4.961263 5.978548 10.939910 2.140846 33 H 2.962046 2.720161 4.199038 9.365049 2.164533 34 H 3.988914 3.304957 3.917118 10.994551 2.197698 35 H 2.807877 5.334180 7.110249 9.346125 2.829652 36 H 4.068373 5.512145 6.830550 11.090778 2.771192 37 H 3.275115 6.411628 7.883622 10.194361 3.500348 38 H 3.768762 1.993186 4.083151 9.650562 1.934901 39 H 5.246341 3.541898 4.828576 11.462967 2.713067 40 H 7.577765 5.921291 5.385468 15.026328 4.725859 41 H 7.554435 5.219720 5.571433 13.929290 4.711314 42 H 6.373587 3.227732 2.152703 12.894004 3.924776 43 H 3.356631 7.350125 8.731314 7.731070 5.807643 44 H 7.161670 2.101098 2.150310 11.999283 4.923988 45 H 4.091001 8.429977 10.129661 5.633763 7.125676 46 H 2.471781 5.645190 7.815869 5.650268 4.742744 47 H 5.836450 9.800440 11.667056 3.491822 8.899248 48 H 4.855989 7.557918 9.746147 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492047 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410198 5.889778 4.293176 2.217647 19 C 4.448055 4.387812 2.448925 4.862399 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829585 2.528447 3.456225 6.032827 5.413415 22 C 3.915481 4.550157 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529098 24 C 4.940782 5.521588 7.020512 5.352432 3.585841 25 C 5.612393 3.475025 4.082589 6.531209 6.171636 26 C 6.159979 6.701187 8.326039 6.588377 4.722533 27 C 5.225216 5.707795 7.007964 5.441378 4.126024 28 C 7.353711 7.814518 9.423603 7.673776 5.972426 29 C 6.586577 6.977975 8.276338 6.709223 5.510733 30 C 7.537883 7.935858 9.402860 7.727169 6.302620 31 C 8.918586 9.259389 10.704543 9.041161 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863496 4.224626 3.071144 35 H 2.167379 4.190734 3.542105 1.090530 2.755185 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753460 3.880688 2.130288 3.631862 4.938103 40 H 5.161222 5.067868 3.424289 5.643453 6.474514 41 H 5.624890 5.706663 3.422490 5.391187 7.023710 42 H 4.987568 2.864245 3.752464 6.271980 5.568176 43 H 4.950374 5.420825 7.181149 5.813847 3.495997 44 H 6.467616 4.458131 4.880594 7.254556 7.021237 45 H 6.338685 6.919262 8.607018 6.861775 4.846118 46 H 4.581839 5.060455 6.146652 4.726469 3.725670 47 H 8.289200 8.740409 10.414998 8.629810 6.866147 48 H 7.053623 7.377378 8.512025 7.063608 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510820 4.147668 6.837623 4.230605 4.780762 22 C 6.655099 7.280235 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683040 4.173640 7.310930 5.294667 4.836386 26 C 9.123622 9.133867 2.510062 10.488926 10.501123 27 C 8.072787 7.528453 2.483908 9.379336 8.906633 28 C 10.312725 10.122474 3.780505 11.670744 11.502617 29 C 9.391460 8.693900 3.763538 10.679803 10.060447 30 C 10.434109 9.927456 4.269714 11.758907 11.304750 31 C 11.781784 11.146800 5.704916 13.091575 12.513641 32 H 2.751932 3.850041 4.310124 3.981666 4.820211 33 H 4.138133 4.472478 3.618174 5.461287 5.724492 34 H 2.923811 4.160709 4.696619 4.203035 5.158416 35 H 4.565802 3.833888 4.109527 5.587749 4.990372 36 H 3.377842 3.005262 5.356390 4.164643 3.854491 37 H 4.558884 4.630796 4.321853 5.527154 5.584714 38 H 3.997520 2.873330 4.912440 5.045679 4.187599 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411915 4.634013 7.088808 4.058821 5.147558 43 H 7.572318 8.317315 2.212293 8.917383 9.574533 44 H 5.567527 4.712712 8.037167 6.062598 5.266652 45 H 9.261734 9.535064 2.740363 10.627617 10.875139 46 H 7.295603 6.557486 2.672965 8.560006 7.927326 47 H 11.252222 11.157560 4.654904 12.617887 12.535417 48 H 9.716680 8.764538 4.630725 10.951189 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793616 8.843797 0.000000 24 C 7.841138 2.537994 9.783001 0.000000 25 C 2.091132 7.715560 5.337629 8.014535 0.000000 26 C 8.966712 3.031831 11.090276 1.400496 9.217616 27 C 7.909696 3.763459 9.720918 1.400251 7.721241 28 C 9.996832 4.411924 12.188686 2.421671 10.036218 29 C 9.057177 4.946489 10.951189 2.421943 8.676094 30 C 10.038559 5.208144 12.127063 2.794186 9.791639 31 C 11.270379 6.619396 13.398727 4.229411 10.871978 32 H 4.832631 4.221261 4.845962 5.693921 5.970422 33 H 3.239209 3.840990 6.110762 4.615219 3.884416 34 H 2.644659 4.517347 5.147157 5.954858 4.136157 35 H 6.343088 4.880193 5.736290 4.917811 6.513316 36 H 6.020106 5.791849 4.338273 6.412945 6.495575 37 H 6.910560 4.657286 5.956006 5.393509 7.551897 38 H 3.705135 5.655948 5.087985 5.587577 3.185212 39 H 4.597544 7.261052 3.369265 7.389149 4.185256 40 H 4.720478 8.515663 2.161347 9.973193 6.024604 41 H 5.585743 9.420154 2.144185 9.811624 5.310993 42 H 1.080328 6.933973 4.875616 8.211505 3.150494 43 H 7.625566 1.079879 9.813996 2.942753 8.520076 44 H 3.135364 8.552929 5.900867 8.604932 1.080400 45 H 9.182643 2.744860 11.344054 2.162149 9.658321 46 H 7.219973 4.025242 8.806459 2.146489 6.912440 47 H 10.897025 5.075216 13.184308 3.404368 10.998768 48 H 9.324485 5.884777 11.092366 3.404938 8.705398 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755556 4.825413 6.829804 6.063803 6.962682 34 H 7.021074 6.359814 8.228120 7.669758 8.514588 35 H 6.211734 4.761056 7.162927 5.941587 7.047783 36 H 7.669642 6.422047 8.738484 7.660639 8.735781 37 H 6.492809 5.654217 7.607133 6.900855 7.786327 38 H 6.947033 5.176134 7.788342 6.252200 7.487620 39 H 8.782177 6.970312 9.663042 8.043107 9.335714 40 H 11.150583 10.206549 12.381129 11.534266 12.557972 41 H 11.193359 9.448702 12.122118 10.523914 11.818883 42 H 9.268759 8.446136 10.381115 9.651277 10.555584 43 H 2.929749 4.299356 4.258229 5.300109 5.283168 44 H 9.811728 8.161125 10.523031 8.996838 10.151585 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312129 0.000000 34 H 9.878829 2.593861 1.778320 0.000000 35 H 8.297131 3.058463 4.282397 4.730455 0.000000 36 H 10.023431 2.492838 4.743555 4.531047 1.775913 37 H 9.105240 2.474573 4.897821 4.856646 1.774434 38 H 8.654488 4.034882 2.571811 3.478964 3.480641 39 H 10.486102 4.305563 4.508528 4.617703 3.518805 40 H 13.917345 4.512083 6.141395 4.678340 6.463624 41 H 12.964231 5.796009 6.571735 6.158344 5.545974 42 H 11.835672 4.756165 3.632458 2.540781 6.741894 43 H 6.623138 5.156666 4.671488 5.291629 5.938294 44 H 11.136715 6.907492 4.774631 5.187816 7.120303 45 H 4.583693 6.828601 6.010737 7.074229 6.644188 46 H 4.597578 5.588901 4.280220 5.824788 3.959112 47 H 2.675653 8.947842 7.744585 9.086275 8.163124 48 H 2.675796 8.059322 6.514407 8.172812 6.186770 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149876 4.689411 2.394780 0.000000 40 H 4.973075 6.181355 6.023019 4.948314 0.000000 41 H 4.518757 6.285517 4.734761 2.494155 4.297952 42 H 6.246239 7.042839 4.522382 5.255250 4.317007 43 H 6.830496 5.623957 6.644431 8.318925 9.355298 44 H 7.183231 8.308084 3.709124 4.560069 6.823411 45 H 7.949833 6.655670 7.499266 9.293988 11.201523 46 H 5.630095 5.099279 4.217441 5.943335 9.439513 47 H 9.706601 8.493282 8.834683 10.723934 13.291028 48 H 7.930803 7.348379 6.307409 8.008317 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463362 7.604938 0.000000 44 H 5.541747 4.166382 9.360427 0.000000 45 H 11.636933 9.362756 2.295588 10.334141 0.000000 46 H 8.425462 7.825651 4.765779 7.322303 4.294798 47 H 13.175191 11.234716 4.715166 11.495803 2.454999 48 H 10.459447 10.012196 6.316041 8.902918 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0272361097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851160114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2286 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000513 -0.000003363 -0.000002246 2 9 0.000000364 -0.000002220 -0.000000382 3 9 -0.000000366 0.000001930 0.000000398 4 8 -0.000000239 0.000001598 0.000000599 5 7 0.000000188 -0.000000885 0.000003194 6 7 0.000000046 -0.000000421 -0.000001549 7 7 -0.000000031 0.000000565 0.000004013 8 7 0.000000332 -0.000000687 0.000005472 9 7 -0.000000344 0.000001888 -0.000000494 10 6 -0.000000020 0.000000158 0.000000186 11 6 0.000000055 -0.000000429 -0.000001739 12 6 0.000000276 -0.000001278 0.000001443 13 6 -0.000000119 0.000000625 0.000000242 14 6 -0.000000278 0.000001163 -0.000002965 15 6 0.000000140 -0.000001130 -0.000001790 16 6 0.000000150 -0.000000553 -0.000000052 17 6 -0.000000397 0.000002329 0.000000520 18 6 0.000000243 -0.000001446 -0.000001699 19 6 -0.000000045 -0.000000167 -0.000000051 20 6 -0.000000465 0.000002783 0.000000623 21 6 0.000000353 -0.000001674 0.000004044 22 6 0.000000500 -0.000003152 -0.000002115 23 6 -0.000000176 0.000001531 0.000000416 24 6 0.000000100 -0.000000794 -0.000001515 25 6 -0.000000039 0.000000585 0.000005383 26 6 0.000000238 -0.000001664 -0.000001960 27 6 -0.000000144 0.000000846 -0.000000770 28 6 0.000000144 -0.000001026 -0.000001751 29 6 -0.000000287 0.000001567 -0.000000496 30 6 -0.000000136 0.000000589 -0.000000931 31 6 -0.000000217 0.000001325 -0.000000731 32 1 0.000000176 -0.000001368 -0.000002112 33 1 0.000000279 -0.000001423 0.000001576 34 1 0.000000430 -0.000002486 0.000001048 35 1 -0.000000408 0.000002114 -0.000002656 36 1 -0.000000360 0.000001692 -0.000002982 37 1 -0.000000196 0.000000685 -0.000004323 38 1 -0.000000244 0.000001750 0.000001869 39 1 -0.000000566 0.000003267 0.000000757 40 1 0.000000205 -0.000001142 -0.000000198 41 1 -0.000000677 0.000004089 0.000000898 42 1 0.000000528 -0.000002784 0.000003641 43 1 0.000000686 -0.000004246 -0.000002246 44 1 -0.000000152 0.000001574 0.000006380 45 1 0.000000464 -0.000003023 -0.000002514 46 1 -0.000000278 0.000001638 -0.000000418 47 1 0.000000261 -0.000001797 -0.000002060 48 1 -0.000000487 0.000002870 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 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= 1.32D-11 DEPred=-1.29D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00317 0.00363 0.00498 0.00608 Eigenvalues --- 0.00872 0.00968 0.01188 0.01440 0.01503 Eigenvalues --- 0.01739 0.01873 0.01953 0.02098 0.02104 Eigenvalues --- 0.02149 0.02161 0.02180 0.02197 0.02207 Eigenvalues --- 0.02213 0.02217 0.02223 0.02240 0.02254 Eigenvalues --- 0.02271 0.02282 0.02289 0.02328 0.02472 Eigenvalues --- 0.02512 0.02703 0.02806 0.03473 0.03924 Eigenvalues --- 0.04948 0.05221 0.05297 0.05579 0.05613 Eigenvalues --- 0.05694 0.06038 0.06499 0.06545 0.06957 Eigenvalues --- 0.07704 0.08318 0.08411 0.09320 0.12340 Eigenvalues --- 0.14628 0.15218 0.15524 0.15952 0.15963 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16095 0.16158 0.16424 0.17108 Eigenvalues --- 0.17518 0.19622 0.20226 0.21975 0.22225 Eigenvalues --- 0.22831 0.23077 0.23338 0.23965 0.24045 Eigenvalues --- 0.24211 0.24755 0.24827 0.24995 0.25155 Eigenvalues --- 0.25466 0.25865 0.26070 0.26582 0.27449 Eigenvalues --- 0.28517 0.29178 0.29767 0.30536 0.31976 Eigenvalues --- 0.32497 0.32747 0.33851 0.34516 0.34525 Eigenvalues --- 0.34579 0.34663 0.34716 0.34892 0.35072 Eigenvalues --- 0.35445 0.35490 0.35553 0.35590 0.35658 Eigenvalues --- 0.35738 0.35783 0.36037 0.36059 0.36246 Eigenvalues --- 0.36440 0.40421 0.41441 0.42090 0.42643 Eigenvalues --- 0.42993 0.43531 0.44337 0.45909 0.46468 Eigenvalues --- 0.46571 0.46832 0.47512 0.47800 0.47929 Eigenvalues --- 0.48001 0.49263 0.49973 0.50346 0.51985 Eigenvalues --- 0.52479 0.53591 0.55075 0.56409 0.61207 Eigenvalues --- 0.64387 0.65487 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.59016473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83459293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 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-0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.696598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702630 2.596029 2 9 0 -3.549738 -0.996911 1.767334 3 9 0 -6.992070 -0.956248 -1.398022 4 8 0 -0.814857 0.235593 -1.266432 5 7 0 -2.117990 2.018924 0.700401 6 7 0 1.555444 -1.053179 0.250009 7 7 0 -1.848166 2.725553 -0.421945 8 7 0 -3.657551 3.572043 0.623972 9 7 0 8.632061 0.992272 -1.669882 10 6 0 -1.513918 -0.222738 -0.135141 11 6 0 -0.878890 -1.581461 0.288215 12 6 0 -1.366032 0.817231 1.003261 13 6 0 -2.998720 -0.432974 -0.467661 14 6 0 -0.818772 -2.562058 -0.887481 15 6 0 0.489167 -1.409253 0.897566 16 6 0 -3.943088 -0.804515 0.487836 17 6 0 -3.470894 -0.248775 -1.767166 18 6 0 2.658561 -0.984795 1.075106 19 6 0 -5.286273 -0.986582 0.208989 20 6 0 -4.810132 -0.420920 -2.100104 21 6 0 -3.202405 2.529639 1.300653 22 6 0 2.416982 -1.301274 2.383379 23 6 0 -5.695605 -0.786911 -1.100026 24 6 0 3.953517 -0.574080 0.498796 25 6 0 -2.798460 3.644443 -0.421809 26 6 0 5.151765 -0.726364 1.207599 27 6 0 3.989659 -0.016964 -0.785345 28 6 0 6.357028 -0.323152 0.655838 29 6 0 5.189563 0.387748 -1.348604 30 6 0 6.378881 0.237073 -0.626865 31 6 0 7.624963 0.654460 -1.203874 32 1 0 -1.530685 -1.998293 1.060829 33 1 0 -0.311714 1.081041 1.105855 34 1 0 -1.733443 0.429174 1.952129 35 1 0 -0.159700 -2.178722 -1.667182 36 1 0 -1.814755 -2.714487 -1.309954 37 1 0 -0.436475 -3.527465 -0.547851 38 1 0 -1.011853 1.182589 -1.366736 39 1 0 -2.757873 0.030821 -2.532852 40 1 0 -5.983275 -1.271807 0.986488 41 1 0 -5.164113 -0.275501 -3.113358 42 1 0 -3.611532 2.120424 2.212939 43 1 0 3.101843 -1.308142 3.218278 44 1 0 -2.866360 4.390502 -1.200302 45 1 0 5.152435 -1.174232 2.195056 46 1 0 3.063235 0.096768 -1.335537 47 1 0 7.280172 -0.445830 1.210581 48 1 0 5.209107 0.820780 -2.342235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754641 4.676620 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073550 3.504783 6.083723 2.957509 0.000000 6 N 2.560131 5.326192 8.705481 3.094972 4.809864 7 N 5.960943 4.641661 6.400635 2.825029 1.353436 8 N 7.158807 4.711075 5.976026 4.773514 2.188211 9 N 9.348242 12.812788 15.747511 9.485757 11.056032 10 C 3.851195 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372225 2.392219 3.829887 12 C 3.662990 2.939981 6.368963 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855147 14 C 3.920976 4.117754 6.399132 2.823202 5.019435 15 C 1.745161 4.152021 7.838613 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734316 3.368676 17 C 6.250860 3.613670 3.610466 2.745884 3.614097 18 C 2.534430 6.246784 9.962523 4.363116 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587298 21 C 5.942307 3.574211 5.813417 4.189625 1.340555 22 C 1.715644 6.006155 10.146344 5.111542 5.867034 23 C 7.497146 3.587561 1.341007 4.989480 4.890151 24 C 3.981740 7.621471 11.115298 5.148688 6.605112 25 C 7.097842 5.186418 6.301247 4.033402 2.089188 26 C 4.705954 8.723684 12.422352 6.530449 7.787374 27 C 4.968839 8.019911 11.038841 4.835143 6.607243 28 C 6.079920 9.991666 13.521005 7.446022 8.792794 29 C 6.287147 9.380924 12.255650 6.006909 7.762698 30 C 6.759632 10.287487 13.446227 7.222113 8.782565 31 C 8.190714 11.680285 14.706792 8.450439 10.020637 32 H 2.775465 2.361884 6.079353 3.304361 4.075889 33 H 3.335191 3.903874 7.419373 2.568206 2.075247 34 H 3.345027 2.316634 6.387180 3.352672 2.059612 35 H 4.387731 4.968394 6.946091 2.533525 5.201979 36 H 4.787806 3.928096 5.468432 3.115231 5.151569 37 H 3.827751 4.632083 7.092938 3.849693 5.928580 38 H 5.213111 4.584045 6.351267 0.972456 2.489187 39 H 6.457839 4.491645 4.493391 2.328318 3.849147 40 H 6.948557 2.570484 2.608282 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752724 5.393331 42 H 5.821953 3.149628 5.825202 4.845617 2.128084 43 H 2.452567 6.815104 11.105005 6.151120 6.682494 44 H 8.044092 6.188544 6.756353 4.634254 3.130034 45 H 4.439710 8.714482 12.666757 7.041170 8.080180 46 H 4.897772 7.386159 10.110485 3.881191 5.889382 47 H 6.780734 10.858206 14.517653 8.492905 9.729375 48 H 7.108156 9.844284 12.366006 6.147190 8.023686 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695643 12.765247 0.000000 10 C 3.202961 2.981006 4.424000 10.333081 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549768 2.430094 3.603318 10.350759 1.548989 13 C 4.651894 3.361868 4.203080 11.779292 1.536036 14 C 3.034386 5.406959 6.926062 10.127371 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509288 4.204495 4.387975 12.884819 2.574380 17 C 5.475412 3.645476 4.511212 12.166806 2.548321 18 C 1.379249 6.026478 7.801382 6.864871 4.410784 19 C 6.842164 5.098882 4.858601 14.183301 3.864265 20 C 6.814936 4.635704 4.969184 13.523120 3.842576 21 C 6.047939 2.199929 1.323503 12.298055 3.533847 22 C 2.314101 6.502051 7.984026 7.766369 4.791467 23 C 7.380461 5.253568 5.111390 14.448953 4.328487 24 C 2.458086 6.737572 8.668008 5.389378 5.515267 25 C 6.440146 1.321899 1.355337 11.800360 4.085011 26 C 3.735948 7.973091 9.819418 4.831777 6.818205 27 C 2.840969 6.460160 8.564284 4.832479 5.545671 28 C 4.873689 8.819378 10.745480 3.509286 7.911227 29 C 4.223583 7.473531 9.607404 3.509909 6.839725 30 C 5.069438 8.597606 10.649722 2.595193 7.921458 31 C 6.470616 9.728362 11.796119 1.159968 9.242879 32 H 3.327891 4.961264 5.978549 10.939911 2.140846 33 H 2.962034 2.720161 4.199038 9.365026 2.164533 34 H 3.988905 3.304957 3.917118 10.994531 2.197698 35 H 2.807879 5.334177 7.110249 9.346136 2.829652 36 H 4.068375 5.512142 6.830551 11.090788 2.771191 37 H 3.275121 6.411627 7.883623 10.194377 3.500347 38 H 3.768759 1.993185 4.083151 9.650555 1.934901 39 H 5.246340 3.541903 4.828582 11.462971 2.713067 40 H 7.577762 5.921291 5.385470 15.026323 4.725859 41 H 7.554434 5.219725 5.571442 13.929296 4.711315 42 H 6.373578 3.227731 2.152703 12.893975 3.924777 43 H 3.356631 7.350137 8.731325 7.731062 5.807648 44 H 7.161663 2.101098 2.150310 11.999257 4.923987 45 H 4.090990 8.430032 10.129722 5.633763 7.125687 46 H 2.471794 5.645089 7.815764 5.650269 4.742717 47 H 5.836444 9.800479 11.667099 3.491820 8.899256 48 H 4.855997 7.557830 9.746048 3.492575 7.152571 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393862 3.839506 4.492046 17 C 3.566388 3.638967 1.394844 3.627516 4.912188 18 C 3.672706 4.410194 5.889777 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831681 20 C 4.744005 4.798513 2.438489 4.688911 6.168096 21 C 4.829585 2.528447 3.456226 6.032828 5.413414 22 C 3.915481 4.550163 6.181602 4.770555 2.436343 23 C 5.075358 5.073686 2.792551 5.194211 6.529096 24 C 4.940782 5.521580 7.020510 5.352435 3.585841 25 C 5.612392 3.475025 4.082590 6.531207 6.171636 26 C 6.159973 6.701203 8.326042 6.588356 4.722529 27 C 5.225223 5.707752 7.007955 5.441410 4.126028 28 C 7.353706 7.814527 9.423605 7.673762 5.972423 29 C 6.586583 6.977934 8.276329 6.709253 5.510736 30 C 7.537883 7.935842 9.402857 7.727177 6.302620 31 C 8.918587 9.259371 10.704540 9.041170 7.719751 32 H 1.093397 2.820923 2.634698 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863497 4.224627 3.071142 35 H 2.167379 4.190733 3.542107 1.090530 2.755185 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424009 2.714041 3.780125 3.754700 39 H 3.753458 3.880691 2.130288 3.631856 4.938102 40 H 5.161222 5.067868 3.424289 5.643456 6.474512 41 H 5.624888 5.706666 3.422490 5.391183 7.023709 42 H 4.987569 2.864245 3.752466 6.271981 5.568174 43 H 4.950375 5.420832 7.181152 5.813844 3.495998 44 H 6.467615 4.458131 4.880594 7.254554 7.021237 45 H 6.338672 6.919300 8.607023 6.861734 4.846110 46 H 4.581852 5.060381 6.146636 4.726529 3.725677 47 H 8.289193 8.740433 10.415003 8.629784 6.866143 48 H 7.053633 7.377318 8.512013 7.063656 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510821 4.147672 6.837619 4.230608 4.780767 22 C 6.655099 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769317 1.475714 9.253533 9.142171 25 C 4.683039 4.173644 7.310928 5.294668 4.836391 26 C 9.123624 9.133869 2.510061 10.488926 10.501124 27 C 8.072776 7.528450 2.483908 9.379327 8.906633 28 C 10.312726 10.122476 3.780504 11.670744 11.502619 29 C 9.391449 8.693898 3.763537 10.679795 10.060448 30 C 10.434104 9.927457 4.269713 11.758903 11.304752 31 C 11.781779 11.146801 5.704915 13.091571 12.513644 32 H 2.751930 3.850036 4.310124 3.981663 4.820206 33 H 4.138133 4.472480 3.618171 5.461288 5.724494 34 H 2.923812 4.160710 4.696614 4.203035 5.158418 35 H 4.565805 3.833888 4.109526 5.587752 4.990372 36 H 3.377846 3.005257 5.356390 4.164646 3.854487 37 H 4.558886 4.630792 4.321853 5.527154 5.584710 38 H 3.997519 2.873331 4.912443 5.045679 4.187600 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409886 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411917 4.634018 7.088802 4.058824 5.147564 43 H 7.572318 8.317318 2.212292 8.917383 9.574534 44 H 5.567527 4.712715 8.037167 6.062598 5.266657 45 H 9.261740 9.535065 2.740361 10.627619 10.875138 46 H 7.295585 6.557480 2.672964 8.559993 7.927325 47 H 11.252226 11.157564 4.654903 12.617890 12.535419 48 H 9.716665 8.764535 4.630725 10.951179 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793621 8.843797 0.000000 24 C 7.841127 2.537992 9.783000 0.000000 25 C 2.091132 7.715570 5.337633 8.014527 0.000000 26 C 8.966737 3.031834 11.090277 1.400496 9.217646 27 C 7.909637 3.763453 9.720915 1.400251 7.721180 28 C 9.996847 4.411925 12.188687 2.421671 10.036239 29 C 9.057118 4.946483 10.951187 2.421943 8.676032 30 C 10.038537 5.208141 12.127062 2.794186 9.791619 31 C 11.270353 6.619392 13.398727 4.229411 10.871953 32 H 4.832632 4.221261 4.845957 5.693921 5.970422 33 H 3.239209 3.840999 6.110763 4.615208 3.884417 34 H 2.644659 4.517350 5.147158 5.954848 4.136157 35 H 6.343087 4.880189 5.736293 4.917814 6.513314 36 H 6.020108 5.791846 4.338273 6.412947 6.495573 37 H 6.910560 4.657280 5.956004 5.393514 7.551895 38 H 3.705135 5.655957 5.087985 5.587576 3.185212 39 H 4.597549 7.261055 3.369265 7.389151 4.185262 40 H 4.720479 8.515661 2.161347 9.973189 6.024605 41 H 5.585750 9.420155 2.144185 9.811625 5.311000 42 H 1.080328 6.933977 4.875621 8.211492 3.150495 43 H 7.625575 1.079879 9.813996 2.942750 8.520088 44 H 3.135364 8.552939 5.900871 8.604925 1.080400 45 H 9.182699 2.744869 11.344053 2.162148 9.658382 46 H 7.219875 4.025232 8.806454 2.146489 6.912334 47 H 10.897062 5.075221 13.184310 3.404368 10.998812 48 H 9.324396 5.884769 11.092362 3.404938 8.705300 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804005 6.148839 8.073792 7.527303 8.390852 33 H 5.755577 4.825357 6.829817 6.063751 6.962663 34 H 7.021089 6.359772 8.228128 7.669718 8.514571 35 H 6.211712 4.761094 7.162911 5.941622 7.047791 36 H 7.669623 6.422077 8.738470 7.660668 8.735788 37 H 6.492781 5.654263 7.607113 6.900899 7.786339 38 H 6.947050 5.176106 7.788355 6.252173 7.487614 39 H 8.782180 6.970313 9.663046 8.043108 9.335717 40 H 11.150583 10.206539 12.381128 11.534257 12.557967 41 H 11.193359 9.448705 12.122120 10.523918 11.818887 42 H 9.268780 8.446079 10.381128 9.651219 10.555560 43 H 2.929757 4.299344 4.258231 5.300097 5.283162 44 H 9.811760 8.161063 10.523054 8.996774 10.151566 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276936 3.312131 0.000000 34 H 9.878810 2.593863 1.778320 0.000000 35 H 8.297141 3.058463 4.282394 4.730455 0.000000 36 H 10.023440 2.492838 4.743553 4.531049 1.775913 37 H 9.105255 2.474573 4.897819 4.856647 1.774434 38 H 8.654481 4.034882 2.571812 3.478964 3.480639 39 H 10.486105 4.305559 4.508530 4.617705 3.518802 40 H 13.917339 4.512080 6.141395 4.678340 6.463628 41 H 12.964236 5.796003 6.571738 6.158346 5.545974 42 H 11.835645 4.756166 3.632458 2.540780 6.741894 43 H 6.623131 5.156666 4.671499 5.291634 5.938290 44 H 11.136691 6.907492 4.774632 5.187816 7.120301 45 H 4.583693 6.828589 6.010785 7.074266 6.644144 46 H 4.597578 5.588912 4.280125 5.824720 3.959185 47 H 2.675652 8.947836 7.744614 9.086297 8.163096 48 H 2.675797 8.059331 6.514333 8.172755 6.186825 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815210 0.000000 39 H 3.149868 4.689405 2.394782 0.000000 40 H 4.973080 6.181357 6.023019 4.948314 0.000000 41 H 4.518751 6.285511 4.734762 2.494155 4.297952 42 H 6.246242 7.042840 4.522382 5.255255 4.317010 43 H 6.830493 5.623950 6.644441 8.318930 9.355296 44 H 7.183228 8.308082 3.709124 4.560074 6.823411 45 H 7.949794 6.655611 7.499295 9.293989 11.201526 46 H 5.630150 5.099361 4.217384 5.943333 9.439498 47 H 9.706576 8.493245 8.834705 10.723938 13.291030 48 H 7.930849 7.348446 6.307365 8.008318 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043211 0.000000 43 H 10.463364 7.604944 0.000000 44 H 5.541754 4.166383 9.360440 0.000000 45 H 11.636930 9.362809 2.295613 10.334205 0.000000 46 H 8.425466 7.825559 4.765762 7.322195 4.294797 47 H 13.175192 11.234750 4.715174 11.495851 2.455001 48 H 10.459453 10.012111 6.316026 8.902814 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0274430511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853229468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000487 -0.000003363 -0.000002286 2 9 0.000000364 -0.000002201 -0.000000350 3 9 -0.000000415 0.000001946 0.000000381 4 8 -0.000000388 0.000001681 0.000000513 5 7 -0.000000061 -0.000000812 0.000003198 6 7 -0.000000099 -0.000000437 -0.000001469 7 7 0.000000075 0.000000503 0.000003875 8 7 0.000000230 -0.000000902 0.000005443 9 7 -0.000000459 0.000001850 -0.000000456 10 6 -0.000000016 0.000000118 0.000000281 11 6 0.000000032 -0.000000275 -0.000001702 12 6 0.000000285 -0.000001344 0.000001328 13 6 -0.000000132 0.000000657 0.000000193 14 6 -0.000000247 0.000001083 -0.000003029 15 6 0.000000292 -0.000001239 -0.000001860 16 6 0.000000278 -0.000000507 -0.000000053 17 6 -0.000000412 0.000002372 0.000000536 18 6 0.000000266 -0.000001402 -0.000001673 19 6 -0.000000189 -0.000000163 -0.000000154 20 6 -0.000000427 0.000002768 0.000000612 21 6 0.000000471 -0.000001570 0.000004121 22 6 0.000000539 -0.000003225 -0.000002067 23 6 -0.000000100 0.000001493 0.000000513 24 6 0.000000118 -0.000000813 -0.000001487 25 6 0.000000065 0.000000601 0.000005550 26 6 0.000000265 -0.000001701 -0.000002011 27 6 -0.000000200 0.000000909 -0.000000777 28 6 0.000000018 -0.000001044 -0.000001701 29 6 -0.000000193 0.000001516 -0.000000450 30 6 -0.000000113 0.000000638 -0.000001021 31 6 -0.000000078 0.000001373 -0.000000765 32 1 0.000000220 -0.000001391 -0.000002070 33 1 0.000000287 -0.000001432 0.000001574 34 1 0.000000410 -0.000002485 0.000001034 35 1 -0.000000434 0.000002100 -0.000002603 36 1 -0.000000361 0.000001681 -0.000002976 37 1 -0.000000193 0.000000665 -0.000004332 38 1 -0.000000209 0.000001792 0.000001838 39 1 -0.000000502 0.000003306 0.000000774 40 1 0.000000234 -0.000001151 -0.000000186 41 1 -0.000000688 0.000004098 0.000000899 42 1 0.000000497 -0.000002744 0.000003618 43 1 0.000000692 -0.000004229 -0.000002246 44 1 -0.000000153 0.000001586 0.000006370 45 1 0.000000447 -0.000002953 -0.000002458 46 1 -0.000000293 0.000001570 -0.000000455 47 1 0.000000271 -0.000001743 -0.000002018 48 1 -0.000000485 0.000002823 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001755 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 0.000000044 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 1.91D-11 DEPred=-1.70D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00314 0.00354 0.00513 0.00607 Eigenvalues --- 0.00872 0.00962 0.01204 0.01445 0.01502 Eigenvalues --- 0.01740 0.01872 0.01953 0.02097 0.02104 Eigenvalues --- 0.02150 0.02163 0.02180 0.02196 0.02208 Eigenvalues --- 0.02214 0.02217 0.02226 0.02240 0.02255 Eigenvalues --- 0.02271 0.02282 0.02289 0.02328 0.02476 Eigenvalues --- 0.02513 0.02703 0.02809 0.03442 0.03930 Eigenvalues --- 0.04951 0.05232 0.05289 0.05573 0.05613 Eigenvalues --- 0.05694 0.06026 0.06492 0.06536 0.06981 Eigenvalues --- 0.07703 0.08321 0.08462 0.09315 0.12344 Eigenvalues --- 0.14569 0.15277 0.15599 0.15949 0.15963 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16092 0.16156 0.16436 0.17102 Eigenvalues --- 0.17535 0.19637 0.20176 0.21976 0.22203 Eigenvalues --- 0.22832 0.23008 0.23330 0.23962 0.24066 Eigenvalues --- 0.24221 0.24750 0.24841 0.24999 0.25166 Eigenvalues --- 0.25454 0.25859 0.26078 0.26601 0.27406 Eigenvalues --- 0.28542 0.29154 0.29773 0.30619 0.31985 Eigenvalues --- 0.32512 0.32749 0.33853 0.34517 0.34528 Eigenvalues --- 0.34587 0.34669 0.34779 0.34911 0.35067 Eigenvalues --- 0.35448 0.35489 0.35555 0.35592 0.35655 Eigenvalues --- 0.35733 0.35789 0.36036 0.36062 0.36257 Eigenvalues --- 0.36470 0.40402 0.41489 0.42090 0.42649 Eigenvalues --- 0.42995 0.43534 0.44297 0.45900 0.46482 Eigenvalues --- 0.46656 0.46840 0.47520 0.47804 0.47915 Eigenvalues --- 0.48006 0.49246 0.49962 0.50248 0.52036 Eigenvalues --- 0.52474 0.53585 0.55074 0.56414 0.61263 Eigenvalues --- 0.64515 0.65486 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.54494885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85355127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.048890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702625 2.596025 2 9 0 -3.549742 -0.996931 1.767324 3 9 0 -6.992066 -0.956237 -1.398040 4 8 0 -0.814856 0.235610 -1.266423 5 7 0 -2.117999 2.018919 0.700425 6 7 0 1.555447 -1.053180 0.250005 7 7 0 -1.848174 2.725560 -0.421913 8 7 0 -3.657566 3.572032 0.624006 9 7 0 8.632067 0.992245 -1.669899 10 6 0 -1.513918 -0.222733 -0.135138 11 6 0 -0.878888 -1.581458 0.288207 12 6 0 -1.366039 0.817226 1.003275 13 6 0 -2.998719 -0.432969 -0.467664 14 6 0 -0.818768 -2.562046 -0.887495 15 6 0 0.489169 -1.409253 0.897561 16 6 0 -3.943089 -0.804522 0.487827 17 6 0 -3.470890 -0.248756 -1.767168 18 6 0 2.658563 -0.984792 1.075104 19 6 0 -5.286273 -0.986588 0.208974 20 6 0 -4.810128 -0.420899 -2.100111 21 6 0 -3.202418 2.529623 1.300678 22 6 0 2.416980 -1.301268 2.383377 23 6 0 -5.695602 -0.786902 -1.100039 24 6 0 3.953520 -0.574081 0.498792 25 6 0 -2.798471 3.644447 -0.421771 26 6 0 5.151758 -0.726290 1.207628 27 6 0 3.989674 -0.017046 -0.785383 28 6 0 6.357022 -0.323085 0.655864 29 6 0 5.189578 0.387657 -1.348646 30 6 0 6.378887 0.237058 -0.626876 31 6 0 7.624969 0.654438 -1.203888 32 1 0 -1.530681 -1.998298 1.060818 33 1 0 -0.311722 1.081037 1.105874 34 1 0 -1.733450 0.429158 1.952138 35 1 0 -0.159696 -2.178703 -1.667194 36 1 0 -1.814751 -2.714475 -1.309970 37 1 0 -0.436469 -3.527456 -0.547873 38 1 0 -1.011853 1.182607 -1.366718 39 1 0 -2.757868 0.030851 -2.532848 40 1 0 -5.983276 -1.271823 0.986469 41 1 0 -5.164106 -0.275468 -3.113364 42 1 0 -3.611548 2.120397 2.212958 43 1 0 3.101839 -1.308137 3.218278 44 1 0 -2.866371 4.390513 -1.200256 45 1 0 5.152421 -1.174091 2.195116 46 1 0 3.063257 0.096628 -1.335601 47 1 0 7.280158 -0.445703 1.210633 48 1 0 5.209131 0.820626 -2.342305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600378 4.266424 6.292515 0.000000 5 N 5.073536 3.504784 6.083719 2.957509 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809873 7 N 5.960929 4.641662 6.400631 2.825030 1.353436 8 N 7.158793 4.711074 5.976017 4.773513 2.188211 9 N 9.348245 12.812798 15.747509 9.485760 11.056058 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662978 2.939982 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117751 6.399132 2.823205 5.019436 15 C 1.745161 4.152024 7.838615 3.014777 4.311444 16 C 5.233943 1.352351 3.588283 3.734315 3.368675 17 C 6.250858 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246789 9.962525 4.363114 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394605 20 C 7.399411 4.108216 2.353794 4.133792 4.587294 21 C 5.942293 3.574210 5.813410 4.189625 1.340555 22 C 1.715644 6.006157 10.146345 5.111535 5.867027 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115299 5.148689 6.605123 25 C 7.097828 5.186418 6.301241 4.033402 2.089188 26 C 4.705953 8.723681 12.422353 6.530441 7.787349 27 C 4.968843 8.019930 11.038842 4.835156 6.607302 28 C 6.079921 9.991666 13.521004 7.446016 8.792778 29 C 6.287150 9.380942 12.255650 6.006922 7.762757 30 C 6.759634 10.287497 13.446227 7.222115 8.782586 31 C 8.190717 11.680295 14.706791 8.450442 10.020661 32 H 2.775465 2.361883 6.079359 3.304361 4.075888 33 H 3.335175 3.903875 7.419372 2.568206 2.075247 34 H 3.345015 2.316636 6.387179 3.352672 2.059612 35 H 4.387736 4.968391 6.946088 2.533528 5.201980 36 H 4.787811 3.928089 5.468432 3.115235 5.151569 37 H 3.827761 4.632079 7.092940 3.849695 5.928580 38 H 5.213100 4.584046 6.351266 0.972456 2.489187 39 H 6.457836 4.491645 4.493391 2.328316 3.849143 40 H 6.948559 2.570484 2.608282 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752722 5.393326 42 H 5.821941 3.149626 5.825195 4.845616 2.128084 43 H 2.452565 6.815105 11.105006 6.151113 6.682484 44 H 8.044077 6.188544 6.756346 4.634254 3.130033 45 H 4.439709 8.714473 12.666760 7.041157 8.080125 46 H 4.897778 7.386188 10.110487 3.881219 5.889484 47 H 6.780733 10.858200 14.517652 8.492894 9.729339 48 H 7.108161 9.844309 12.366005 6.147209 8.023774 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695668 12.765281 0.000000 10 C 3.202965 2.981007 4.423999 10.333087 0.000000 11 C 2.491290 4.471487 5.864492 10.045715 1.558402 12 C 3.549777 2.430094 3.603318 10.350778 1.548989 13 C 4.651897 3.361868 4.203077 11.779295 1.536036 14 C 3.034383 5.406961 6.926061 10.127360 2.553755 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509291 4.204495 4.387971 12.884825 2.574380 17 C 5.475413 3.645473 4.511205 12.166804 2.548321 18 C 1.379249 6.026479 7.801386 6.864872 4.410784 19 C 6.842167 5.098881 4.858595 14.183305 3.864265 20 C 6.814937 4.635701 4.969175 13.523116 3.842575 21 C 6.047948 2.199929 1.323503 12.298086 3.533846 22 C 2.314100 6.502041 7.984018 7.766373 4.791463 23 C 7.380463 5.253565 5.111382 14.448952 4.328487 24 C 2.458086 6.737580 8.668020 5.389379 5.515269 25 C 6.440154 1.321899 1.355337 11.800390 4.085011 26 C 3.735954 7.973063 9.819388 4.831777 6.818199 27 C 2.840961 6.460222 8.564352 4.832479 5.545688 28 C 4.873693 8.819358 10.745460 3.509287 7.911223 29 C 4.223578 7.473593 9.607474 3.509909 6.839740 30 C 5.069438 8.597626 10.649748 2.595193 7.921463 31 C 6.470616 9.728385 11.796150 1.159968 9.242885 32 H 3.327890 4.961263 5.978547 10.939910 2.140846 33 H 2.962046 2.720161 4.199039 9.365050 2.164533 34 H 3.988914 3.304957 3.917118 10.994552 2.197698 35 H 2.807877 5.334181 7.110249 9.346124 2.829652 36 H 4.068373 5.512145 6.830548 11.090777 2.771192 37 H 3.275115 6.411629 7.883621 10.194360 3.500348 38 H 3.768763 1.993186 4.083151 9.650563 1.934901 39 H 5.246340 3.541899 4.828576 11.462966 2.713067 40 H 7.577766 5.921290 5.385465 15.026329 4.725859 41 H 7.554434 5.219721 5.571431 13.929288 4.711314 42 H 6.373587 3.227732 2.152703 12.894007 3.924775 43 H 3.356631 7.350125 8.731315 7.731071 5.807643 44 H 7.161671 2.101098 2.150310 11.999287 4.923987 45 H 4.091002 8.429973 10.129656 5.633763 7.125675 46 H 2.471780 5.645199 7.815878 5.650268 4.742746 47 H 5.836450 9.800437 11.667054 3.491821 8.899247 48 H 4.855989 7.557925 9.746156 3.492574 7.152593 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492048 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410198 5.889778 4.293175 2.217647 19 C 4.448055 4.387812 2.448925 4.862399 5.831683 20 C 4.744008 4.798511 2.438489 4.688913 6.168097 21 C 4.829584 2.528447 3.456224 6.032826 5.413415 22 C 3.915481 4.550157 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529098 24 C 4.940782 5.521589 7.020511 5.352432 3.585841 25 C 5.612392 3.475025 4.082588 6.531208 6.171636 26 C 6.159979 6.701185 8.326039 6.588378 4.722533 27 C 5.225215 5.707798 7.007965 5.441375 4.126024 28 C 7.353711 7.814516 9.423602 7.673778 5.972426 29 C 6.586576 6.977978 8.276338 6.709220 5.510733 30 C 7.537882 7.935859 9.402860 7.727169 6.302620 31 C 8.918586 9.259389 10.704543 9.041160 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863496 4.224626 3.071144 35 H 2.167379 4.190735 3.542105 1.090530 2.755185 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938102 40 H 5.161223 5.067868 3.424289 5.643453 6.474514 41 H 5.624890 5.706664 3.422490 5.391187 7.023710 42 H 4.987567 2.864245 3.752462 6.271978 5.568175 43 H 4.950374 5.420824 7.181149 5.813847 3.495997 44 H 6.467616 4.458131 4.880593 7.254556 7.021237 45 H 6.338686 6.919259 8.607017 6.861779 4.846119 46 H 4.581837 5.060460 6.146653 4.726464 3.725670 47 H 8.289201 8.740407 10.414997 8.629812 6.866147 48 H 7.053622 7.377383 8.512026 7.063604 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510818 4.147667 6.837624 4.230604 4.780761 22 C 6.655099 7.280235 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769316 1.475714 9.253536 9.142171 25 C 4.683038 4.173639 7.310930 5.294665 4.836385 26 C 9.123622 9.133866 2.510062 10.488926 10.501123 27 C 8.072788 7.528453 2.483908 9.379336 8.906633 28 C 10.312725 10.122473 3.780505 11.670744 11.502617 29 C 9.391461 8.693900 3.763538 10.679803 10.060446 30 C 10.434109 9.927456 4.269714 11.758907 11.304750 31 C 11.781784 11.146799 5.704916 13.091575 12.513641 32 H 2.751932 3.850041 4.310124 3.981666 4.820211 33 H 4.138133 4.472478 3.618175 5.461288 5.724492 34 H 2.923812 4.160709 4.696618 4.203035 5.158417 35 H 4.565802 3.833888 4.109526 5.587749 4.990371 36 H 3.377842 3.005262 5.356390 4.164643 3.854490 37 H 4.558884 4.630795 4.321853 5.527153 5.584714 38 H 3.997520 2.873329 4.912440 5.045679 4.187599 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411913 4.634012 7.088808 4.058819 5.147557 43 H 7.572318 8.317315 2.212293 8.917383 9.574532 44 H 5.567525 4.712711 8.037168 6.062596 5.266651 45 H 9.261734 9.535063 2.740363 10.627617 10.875139 46 H 7.295605 6.557486 2.672965 8.560007 7.927326 47 H 11.252221 11.157559 4.654904 12.617887 12.535416 48 H 9.716681 8.764538 4.630725 10.951190 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793615 8.843797 0.000000 24 C 7.841139 2.537994 9.783001 0.000000 25 C 2.091132 7.715560 5.337628 8.014537 0.000000 26 C 8.966711 3.031830 11.090276 1.400496 9.217615 27 C 7.909701 3.763460 9.720918 1.400251 7.721247 28 C 9.996831 4.411924 12.188686 2.421671 10.036217 29 C 9.057182 4.946490 10.951189 2.421943 8.676100 30 C 10.038562 5.208144 12.127063 2.794186 9.791642 31 C 11.270381 6.619396 13.398726 4.229411 10.871980 32 H 4.832630 4.221261 4.845962 5.693921 5.970422 33 H 3.239209 3.840990 6.110762 4.615220 3.884416 34 H 2.644659 4.517346 5.147158 5.954858 4.136157 35 H 6.343088 4.880192 5.736290 4.917810 6.513316 36 H 6.020105 5.791849 4.338273 6.412944 6.495574 37 H 6.910559 4.657286 5.956005 5.393509 7.551896 38 H 3.705135 5.655948 5.087985 5.587577 3.185213 39 H 4.597544 7.261051 3.369265 7.389149 4.185256 40 H 4.720476 8.515663 2.161347 9.973193 6.024602 41 H 5.585743 9.420153 2.144185 9.811623 5.310992 42 H 1.080328 6.933973 4.875615 8.211506 3.150494 43 H 7.625566 1.079879 9.813996 2.942754 8.520076 44 H 3.135364 8.552929 5.900866 8.604934 1.080400 45 H 9.182639 2.744859 11.344054 2.162149 9.658316 46 H 7.219980 4.025242 8.806459 2.146489 6.912449 47 H 10.897022 5.075216 13.184308 3.404368 10.998765 48 H 9.324492 5.884777 11.092365 3.404938 8.705406 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148832 8.073796 7.527296 8.390852 33 H 5.755554 4.825416 6.829803 6.063806 6.962683 34 H 7.021072 6.359817 8.228119 7.669760 8.514589 35 H 6.211735 4.761053 7.162928 5.941584 7.047782 36 H 7.669643 6.422045 8.738485 7.660636 8.735780 37 H 6.492811 5.654213 7.607134 6.900852 7.786326 38 H 6.947032 5.176137 7.788342 6.252202 7.487621 39 H 8.782176 6.970312 9.663042 8.043106 9.335713 40 H 11.150583 10.206549 12.381129 11.534267 12.557972 41 H 11.193358 9.448701 12.122117 10.523913 11.818882 42 H 9.268757 8.446140 10.381114 9.651281 10.555586 43 H 2.929749 4.299357 4.258229 5.300110 5.283169 44 H 9.811727 8.161130 10.523030 8.996844 10.151588 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276959 3.312129 0.000000 34 H 9.878829 2.593860 1.778320 0.000000 35 H 8.297130 3.058463 4.282397 4.730455 0.000000 36 H 10.023430 2.492838 4.743555 4.531047 1.775913 37 H 9.105239 2.474573 4.897821 4.856646 1.774434 38 H 8.654489 4.034882 2.571811 3.478964 3.480642 39 H 10.486101 4.305563 4.508528 4.617703 3.518805 40 H 13.917345 4.512083 6.141395 4.678341 6.463624 41 H 12.964230 5.796009 6.571735 6.158345 5.545974 42 H 11.835674 4.756163 3.632459 2.540781 6.741893 43 H 6.623138 5.156666 4.671488 5.291628 5.938294 44 H 11.136718 6.907491 4.774631 5.187816 7.120304 45 H 4.583693 6.828602 6.010733 7.074226 6.644191 46 H 4.597578 5.588900 4.280227 5.824792 3.959105 47 H 2.675653 8.947843 7.744582 9.086273 8.163126 48 H 2.675796 8.059321 6.514412 8.172816 6.186765 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149876 4.689410 2.394780 0.000000 40 H 4.973075 6.181355 6.023019 4.948314 0.000000 41 H 4.518756 6.285516 4.734761 2.494155 4.297952 42 H 6.246238 7.042837 4.522382 5.255250 4.317005 43 H 6.830496 5.623957 6.644431 8.318925 9.355298 44 H 7.183230 8.308084 3.709125 4.560069 6.823409 45 H 7.949836 6.655675 7.499264 9.293987 11.201523 46 H 5.630090 5.099272 4.217445 5.943335 9.439514 47 H 9.706603 8.493285 8.834681 10.723933 13.291028 48 H 7.930799 7.348374 6.307412 8.008316 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463362 7.604938 0.000000 44 H 5.541746 4.166382 9.360427 0.000000 45 H 11.636933 9.362752 2.295586 10.334137 0.000000 46 H 8.425461 7.825658 4.765780 7.322313 4.294798 47 H 13.175191 11.234713 4.715165 11.495801 2.454999 48 H 10.459445 10.012202 6.316043 8.902927 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272570651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851369629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-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 1.72D-15 for 2761 1523. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000492 -0.000003354 -0.000002259 2 9 0.000000360 -0.000002224 -0.000000377 3 9 -0.000000389 0.000001928 0.000000388 4 8 -0.000000233 0.000001612 0.000000600 5 7 0.000000143 -0.000000875 0.000003175 6 7 0.000000055 -0.000000438 -0.000001520 7 7 -0.000000034 0.000000549 0.000004010 8 7 0.000000349 -0.000000677 0.000005462 9 7 -0.000000367 0.000001882 -0.000000486 10 6 -0.000000026 0.000000147 0.000000208 11 6 0.000000064 -0.000000430 -0.000001742 12 6 0.000000290 -0.000001272 0.000001414 13 6 -0.000000135 0.000000626 0.000000240 14 6 -0.000000282 0.000001162 -0.000002966 15 6 0.000000138 -0.000001128 -0.000001785 16 6 0.000000189 -0.000000542 -0.000000046 17 6 -0.000000403 0.000002341 0.000000513 18 6 0.000000257 -0.000001427 -0.000001688 19 6 -0.000000088 -0.000000169 -0.000000080 20 6 -0.000000462 0.000002780 0.000000620 21 6 0.000000386 -0.000001696 0.000004046 22 6 0.000000512 -0.000003155 -0.000002133 23 6 -0.000000137 0.000001534 0.000000446 24 6 0.000000098 -0.000000800 -0.000001520 25 6 -0.000000033 0.000000578 0.000005395 26 6 0.000000231 -0.000001653 -0.000001979 27 6 -0.000000144 0.000000848 -0.000000762 28 6 0.000000126 -0.000001028 -0.000001759 29 6 -0.000000295 0.000001559 -0.000000479 30 6 -0.000000147 0.000000585 -0.000000923 31 6 -0.000000171 0.000001338 -0.000000749 32 1 0.000000180 -0.000001375 -0.000002106 33 1 0.000000281 -0.000001419 0.000001581 34 1 0.000000421 -0.000002489 0.000001047 35 1 -0.000000409 0.000002114 -0.000002655 36 1 -0.000000363 0.000001689 -0.000002984 37 1 -0.000000193 0.000000683 -0.000004328 38 1 -0.000000236 0.000001755 0.000001875 39 1 -0.000000571 0.000003261 0.000000759 40 1 0.000000213 -0.000001142 -0.000000193 41 1 -0.000000677 0.000004087 0.000000902 42 1 0.000000512 -0.000002779 0.000003649 43 1 0.000000692 -0.000004245 -0.000002250 44 1 -0.000000157 0.000001574 0.000006383 45 1 0.000000464 -0.000003037 -0.000002505 46 1 -0.000000276 0.000001643 -0.000000417 47 1 0.000000265 -0.000001802 -0.000002060 48 1 -0.000000486 0.000002879 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001756 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 0.000000041 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= -7.28D-12 DEPred=-2.05D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00364 0.00495 0.00608 Eigenvalues --- 0.00871 0.00970 0.01184 0.01449 0.01504 Eigenvalues --- 0.01739 0.01874 0.01953 0.02099 0.02104 Eigenvalues --- 0.02149 0.02162 0.02180 0.02197 0.02208 Eigenvalues --- 0.02213 0.02217 0.02224 0.02242 0.02255 Eigenvalues --- 0.02271 0.02283 0.02289 0.02328 0.02472 Eigenvalues --- 0.02513 0.02704 0.02809 0.03490 0.03926 Eigenvalues --- 0.04949 0.05218 0.05298 0.05577 0.05613 Eigenvalues --- 0.05694 0.06040 0.06500 0.06546 0.06960 Eigenvalues --- 0.07703 0.08324 0.08410 0.09319 0.12336 Eigenvalues --- 0.14635 0.15202 0.15505 0.15948 0.15965 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16096 0.16159 0.16425 0.17111 Eigenvalues --- 0.17515 0.19610 0.20268 0.21975 0.22222 Eigenvalues --- 0.22830 0.23091 0.23337 0.23964 0.24044 Eigenvalues --- 0.24214 0.24754 0.24828 0.24997 0.25157 Eigenvalues --- 0.25461 0.25867 0.26080 0.26585 0.27447 Eigenvalues --- 0.28515 0.29187 0.29778 0.30530 0.31980 Eigenvalues --- 0.32492 0.32737 0.33847 0.34516 0.34525 Eigenvalues --- 0.34581 0.34664 0.34714 0.34894 0.35075 Eigenvalues --- 0.35443 0.35490 0.35553 0.35590 0.35658 Eigenvalues --- 0.35738 0.35784 0.36038 0.36060 0.36246 Eigenvalues --- 0.36439 0.40426 0.41446 0.42092 0.42640 Eigenvalues --- 0.42990 0.43534 0.44335 0.45915 0.46459 Eigenvalues --- 0.46565 0.46831 0.47511 0.47800 0.47932 Eigenvalues --- 0.48002 0.49272 0.49989 0.50339 0.51979 Eigenvalues --- 0.52471 0.53589 0.55085 0.56412 0.61209 Eigenvalues --- 0.64344 0.65486 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.87561489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49463 0.50537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 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2.10742 A73 2.07761 0.00000 -0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A75 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09720 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09352 0.00000 -0.00000 0.00000 -0.00000 2.09352 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 -0.00000 0.00000 0.00000 -2.84255 D6 -0.75685 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0.00000 -0.00082 D25 3.13544 -0.00000 -0.00000 0.00000 0.00000 3.13544 D26 0.01443 0.00000 0.00000 -0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 0.00000 0.00000 -0.92016 D31 1.25127 -0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D34 -0.81950 -0.00000 0.00000 -0.00000 0.00000 -0.81950 D35 1.22618 0.00000 0.00000 -0.00000 0.00000 1.22619 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17584 D37 -2.93592 -0.00000 0.00000 0.00000 0.00000 -2.93591 D38 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23061 -0.00000 -0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 0.00000 -0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 -0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 -0.00000 -0.00000 -0.00000 -2.99784 D43 1.20122 0.00000 -0.00000 -0.00000 -0.00000 1.20122 D44 -0.90593 -0.00000 -0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88770 -0.00000 -0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97184 -0.00000 -0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 -0.00000 -0.00000 -0.00000 -0.00000 1.20420 D48 -3.07064 0.00000 0.00000 -0.00000 -0.00000 -3.07064 D49 0.06471 0.00000 0.00000 -0.00000 -0.00000 0.06471 D50 1.14976 0.00000 0.00000 -0.00000 -0.00000 1.14976 D51 -1.99808 0.00000 0.00000 -0.00000 -0.00000 -1.99808 D52 -0.96892 -0.00000 0.00000 -0.00000 -0.00000 -0.96892 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.11855 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 0.00000 -0.00000 -0.00000 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-0.00164 D79 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 -0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92654 0.00000 0.00003 0.00000 0.00003 -2.92651 D90 0.21669 0.00000 0.00003 0.00000 0.00003 0.21672 D91 0.22978 0.00000 0.00004 0.00000 0.00004 0.22981 D92 -2.91018 0.00000 0.00004 0.00000 0.00004 -2.91014 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-1.763444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702629 2.596027 2 9 0 -3.549739 -0.996924 1.767329 3 9 0 -6.992069 -0.956241 -1.398029 4 8 0 -0.814857 0.235600 -1.266428 5 7 0 -2.117994 2.018921 0.700411 6 7 0 1.555446 -1.053180 0.250007 7 7 0 -1.848169 2.725555 -0.421931 8 7 0 -3.657554 3.572040 0.623987 9 7 0 8.632063 0.992262 -1.669889 10 6 0 -1.513918 -0.222737 -0.135140 11 6 0 -0.878889 -1.581461 0.288211 12 6 0 -1.366036 0.817228 1.003267 13 6 0 -2.998720 -0.432973 -0.467663 14 6 0 -0.818770 -2.562053 -0.887488 15 6 0 0.489168 -1.409254 0.897563 16 6 0 -3.943088 -0.804521 0.487832 17 6 0 -3.470893 -0.248765 -1.767166 18 6 0 2.658562 -0.984794 1.075105 19 6 0 -5.286273 -0.986586 0.208983 20 6 0 -4.810132 -0.420908 -2.100106 21 6 0 -3.202410 2.529633 1.300663 22 6 0 2.416981 -1.301272 2.383378 23 6 0 -5.695604 -0.786906 -1.100030 24 6 0 3.953518 -0.574080 0.498794 25 6 0 -2.798461 3.644446 -0.421792 26 6 0 5.151762 -0.726328 1.207613 27 6 0 3.989666 -0.017003 -0.785363 28 6 0 6.357025 -0.323119 0.655851 29 6 0 5.189570 0.387705 -1.348624 30 6 0 6.378883 0.237068 -0.626870 31 6 0 7.624966 0.654452 -1.203880 32 1 0 -1.530683 -1.998297 1.060824 33 1 0 -0.311719 1.081038 1.105865 34 1 0 -1.733449 0.429166 1.952132 35 1 0 -0.159699 -2.178714 -1.667188 36 1 0 -1.814754 -2.714483 -1.309961 37 1 0 -0.436472 -3.527462 -0.547862 38 1 0 -1.011852 1.182597 -1.366727 39 1 0 -2.757872 0.030837 -2.532849 40 1 0 -5.983275 -1.271817 0.986480 41 1 0 -5.164112 -0.275482 -3.113359 42 1 0 -3.611539 2.120414 2.212946 43 1 0 3.101841 -1.308141 3.218278 44 1 0 -2.866360 4.390508 -1.200282 45 1 0 5.152428 -1.174164 2.195085 46 1 0 3.063245 0.096700 -1.335567 47 1 0 7.280165 -0.445767 1.210607 48 1 0 5.209119 0.820707 -2.342268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073544 3.504786 6.083720 2.957508 0.000000 6 N 2.560130 5.326194 8.705483 3.094974 4.809868 7 N 5.960936 4.641665 6.400633 2.825028 1.353436 8 N 7.158801 4.711082 5.976025 4.773513 2.188211 9 N 9.348243 12.812792 15.747511 9.485759 11.056043 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662985 2.939982 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117751 6.399133 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246785 9.962524 4.363116 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942302 3.574216 5.813414 4.189625 1.340555 22 C 1.715644 6.006155 10.146345 5.111539 5.867031 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621473 11.115299 5.148689 6.605117 25 C 7.097836 5.186423 6.301247 4.033401 2.089188 26 C 4.705954 8.723682 12.422353 6.530446 7.787361 27 C 4.968841 8.019920 11.038842 4.835150 6.607271 28 C 6.079920 9.991665 13.521005 7.446020 8.792786 29 C 6.287148 9.380932 12.255651 6.006916 7.762725 30 C 6.759633 10.287491 13.446228 7.222115 8.782574 31 C 8.190715 11.680289 14.706793 8.450442 10.020647 32 H 2.775464 2.361882 6.079357 3.304361 4.075889 33 H 3.335183 3.903875 7.419372 2.568207 2.075247 34 H 3.345023 2.316635 6.387177 3.352672 2.059612 35 H 4.387734 4.968390 6.946090 2.533525 5.201978 36 H 4.787808 3.928091 5.468434 3.115233 5.151569 37 H 3.827756 4.632080 7.092941 3.849694 5.928580 38 H 5.213105 4.584047 6.351268 0.972456 2.489186 39 H 6.457839 4.491645 4.493391 2.328317 3.849141 40 H 6.948557 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821950 3.149634 5.825198 4.845617 2.128084 43 H 2.452566 6.815103 11.105006 6.151118 6.682490 44 H 8.044085 6.188549 6.756353 4.634253 3.130033 45 H 4.439710 8.714477 12.666759 7.041165 8.080153 46 H 4.897775 7.386173 10.110487 3.881205 5.889430 47 H 6.780733 10.858202 14.517653 8.492900 9.729357 48 H 7.108159 9.844296 12.366007 6.147200 8.023727 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695652 12.765259 0.000000 10 C 3.202963 2.981006 4.424001 10.333084 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549772 2.430094 3.603318 10.350768 1.548989 13 C 4.651896 3.361869 4.203081 11.779294 1.536036 14 C 3.034385 5.406959 6.926063 10.127367 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204497 4.387978 12.884822 2.574380 17 C 5.475414 3.645473 4.511209 12.166806 2.548321 18 C 1.379249 6.026477 7.801382 6.864871 4.410784 19 C 6.842166 5.098883 4.858603 14.183303 3.864265 20 C 6.814938 4.635701 4.969180 13.523119 3.842575 21 C 6.047943 2.199929 1.323503 12.298067 3.533847 22 C 2.314101 6.502045 7.984022 7.766371 4.791465 23 C 7.380463 5.253567 5.111389 14.448953 4.328487 24 C 2.458086 6.737574 8.668011 5.389378 5.515268 25 C 6.440148 1.321899 1.355336 11.800369 4.085012 26 C 3.735951 7.973076 9.819401 4.831777 6.818202 27 C 2.840965 6.460187 8.564314 4.832479 5.545679 28 C 4.873691 8.819366 10.745467 3.509287 7.911225 29 C 4.223581 7.473558 9.607434 3.509909 6.839733 30 C 5.069438 8.597613 10.649731 2.595193 7.921461 31 C 6.470616 9.728370 11.796130 1.159968 9.242882 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962040 2.720161 4.199037 9.365038 2.164533 34 H 3.988910 3.304957 3.917118 10.994542 2.197698 35 H 2.807879 5.334177 7.110249 9.346132 2.829651 36 H 4.068375 5.512144 6.830552 11.090784 2.771192 37 H 3.275118 6.411627 7.883624 10.194370 3.500348 38 H 3.768759 1.993184 4.083151 9.650557 1.934901 39 H 5.246341 3.541898 4.828577 11.462970 2.713067 40 H 7.577763 5.921293 5.385474 15.026325 4.725859 41 H 7.554436 5.219721 5.571436 13.929294 4.711314 42 H 6.373583 3.227732 2.152703 12.893989 3.924778 43 H 3.356631 7.350131 8.731320 7.731067 5.807646 44 H 7.161665 2.101098 2.150310 11.999265 4.923988 45 H 4.090996 8.430002 10.129688 5.633763 7.125681 46 H 2.471787 5.645139 7.815816 5.650269 4.742731 47 H 5.836447 9.800456 11.667074 3.491821 8.899252 48 H 4.855993 7.557873 9.746096 3.492574 7.152581 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839504 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410196 5.889778 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168097 21 C 4.829586 2.528447 3.456227 6.032828 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521584 7.020511 5.352434 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159976 6.701195 8.326041 6.588368 4.722531 27 C 5.225220 5.707774 7.007960 5.441394 4.126026 28 C 7.353709 7.814522 9.423604 7.673771 5.972425 29 C 6.586580 6.977955 8.276334 6.709238 5.510735 30 C 7.537883 7.935850 9.402859 7.727174 6.302620 31 C 8.918587 9.259380 10.704542 9.041166 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938104 40 H 5.161222 5.067867 3.424289 5.643454 6.474512 41 H 5.624890 5.706663 3.422490 5.391188 7.023710 42 H 4.987570 2.864246 3.752466 6.271982 5.568176 43 H 4.950375 5.420830 7.181151 5.813846 3.495998 44 H 6.467616 4.458131 4.880596 7.254556 7.021236 45 H 6.338679 6.919281 8.607021 6.861756 4.846114 46 H 4.581845 5.060419 6.146645 4.726499 3.725674 47 H 8.289197 8.740420 10.415001 8.629799 6.866145 48 H 7.053628 7.377349 8.512019 7.063632 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147669 6.837621 4.230609 4.780763 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253535 9.142172 25 C 4.683043 4.173642 7.310928 5.294671 4.836389 26 C 9.123623 9.133869 2.510061 10.488926 10.501124 27 C 8.072782 7.528453 2.483908 9.379332 8.906634 28 C 10.312725 10.122476 3.780504 11.670744 11.502619 29 C 9.391455 8.693900 3.763538 10.679799 10.060448 30 C 10.434106 9.927458 4.269714 11.758905 11.304752 31 C 11.781781 11.146802 5.704916 13.091573 12.513643 32 H 2.751931 3.850040 4.310123 3.981665 4.820209 33 H 4.138132 4.472479 3.618173 5.461287 5.724492 34 H 2.923810 4.160708 4.696618 4.203033 5.158415 35 H 4.565803 3.833889 4.109527 5.587750 4.990373 36 H 3.377843 3.005262 5.356391 4.164645 3.854491 37 H 4.558885 4.630796 4.321853 5.527155 5.584714 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634014 7.088806 4.058824 5.147559 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567531 4.712714 8.037165 6.062602 5.266655 45 H 9.261737 9.535065 2.740362 10.627618 10.875139 46 H 7.295595 6.557484 2.672965 8.560000 7.927326 47 H 11.252223 11.157563 4.654903 12.617889 12.535419 48 H 9.716673 8.764538 4.630725 10.951184 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841131 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337633 8.014529 0.000000 26 C 8.966723 3.031832 11.090277 1.400496 9.217628 27 C 7.909666 3.763456 9.720917 1.400251 7.721209 28 C 9.996838 4.411924 12.188687 2.421671 10.036225 29 C 9.057147 4.946486 10.951189 2.421943 8.676060 30 C 10.038547 5.208142 12.127063 2.794186 9.791626 31 C 11.270364 6.619394 13.398727 4.229411 10.871962 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239208 3.840995 6.110762 4.615214 3.884415 34 H 2.644659 4.517350 5.147155 5.954854 4.136157 35 H 6.343088 4.880192 5.736292 4.917814 6.513314 36 H 6.020108 5.791848 4.338274 6.412947 6.495575 37 H 6.910561 4.657282 5.956006 5.393511 7.551897 38 H 3.705134 5.655951 5.087986 5.587575 3.185212 39 H 4.597544 7.261054 3.369265 7.389151 4.185257 40 H 4.720482 8.515661 2.161347 9.973191 6.024609 41 H 5.585744 9.420155 2.144185 9.811626 5.310995 42 H 1.080328 6.933977 4.875618 8.211499 3.150495 43 H 7.625571 1.079879 9.813996 2.942752 8.520082 44 H 3.135364 8.552933 5.900872 8.604926 1.080400 45 H 9.182669 2.744864 11.344054 2.162148 9.658348 46 H 7.219925 4.025237 8.806457 2.146489 6.912386 47 H 10.897041 5.075218 13.184310 3.404368 10.998785 48 H 9.324440 5.884773 11.092365 3.404938 8.705347 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755566 4.825386 6.829810 6.063778 6.962673 34 H 7.021082 6.359795 8.228125 7.669739 8.514581 35 H 6.211725 4.761076 7.162921 5.941605 7.047789 36 H 7.669634 6.422063 8.738478 7.660654 8.735786 37 H 6.492796 5.654239 7.607124 6.900876 7.786333 38 H 6.947039 5.176119 7.788347 6.252185 7.487616 39 H 8.782179 6.970314 9.663045 8.043108 9.335716 40 H 11.150582 10.206544 12.381128 11.534261 12.557969 41 H 11.193360 9.448705 12.122120 10.523918 11.818886 42 H 9.268769 8.446108 10.381121 9.651248 10.555572 43 H 2.929753 4.299350 4.258230 5.300103 5.283165 44 H 9.811740 8.161091 10.523038 8.996803 10.151571 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276947 3.312130 0.000000 34 H 9.878820 2.593862 1.778320 0.000000 35 H 8.297138 3.058463 4.282396 4.730455 0.000000 36 H 10.023437 2.492838 4.743554 4.531048 1.775913 37 H 9.105248 2.474573 4.897820 4.856647 1.774434 38 H 8.654483 4.034882 2.571811 3.478963 3.480639 39 H 10.486104 4.305563 4.508528 4.617702 3.518805 40 H 13.917342 4.512081 6.141394 4.678338 6.463625 41 H 12.964235 5.796007 6.571736 6.158342 5.545975 42 H 11.835658 4.756168 3.632458 2.540781 6.741895 43 H 6.623134 5.156666 4.671494 5.291634 5.938293 44 H 11.136699 6.907493 4.774631 5.187816 7.120301 45 H 4.583693 6.828595 6.010760 7.074248 6.644168 46 H 4.597578 5.588907 4.280174 5.824756 3.959148 47 H 2.675653 8.947839 7.744599 9.086287 8.163112 48 H 2.675797 8.059326 6.514371 8.172785 6.186798 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149875 4.689410 2.394782 0.000000 40 H 4.973077 6.181356 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246243 7.042842 4.522382 5.255250 4.317011 43 H 6.830494 5.623953 6.644435 8.318929 9.355296 44 H 7.183231 8.308084 3.709124 4.560070 6.823416 45 H 7.949815 6.655642 7.499278 9.293990 11.201524 46 H 5.630123 5.099319 4.217412 5.943335 9.439506 47 H 9.706590 8.493264 8.834691 10.723937 13.291028 48 H 7.930827 7.348412 6.307386 8.008318 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463364 7.604943 0.000000 44 H 5.541750 4.166382 9.360433 0.000000 45 H 11.636933 9.362782 2.295600 10.334169 0.000000 46 H 8.425466 7.825607 4.765771 7.322248 4.294798 47 H 13.175193 11.234732 4.715169 11.495822 2.455000 48 H 10.459451 10.012154 6.316034 8.902863 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0272692864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851491929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 950. 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 3.11D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2417 722. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000003381 -0.000002209 2 9 0.000000375 -0.000002217 -0.000000364 3 9 -0.000000317 0.000001937 0.000000417 4 8 -0.000000264 0.000001604 0.000000617 5 7 0.000000125 -0.000000884 0.000003311 6 7 -0.000000094 -0.000000426 -0.000001565 7 7 0.000000085 0.000000590 0.000003945 8 7 0.000000256 -0.000000850 0.000005561 9 7 -0.000000488 0.000001829 -0.000000431 10 6 -0.000000037 0.000000173 0.000000129 11 6 0.000000007 -0.000000376 -0.000001714 12 6 0.000000281 -0.000001344 0.000001461 13 6 -0.000000108 0.000000644 0.000000218 14 6 -0.000000249 0.000001138 -0.000002995 15 6 0.000000318 -0.000001145 -0.000001884 16 6 0.000000081 -0.000000547 -0.000000135 17 6 -0.000000350 0.000002319 0.000000601 18 6 0.000000117 -0.000001474 -0.000001811 19 6 0.000000054 -0.000000174 0.000000034 20 6 -0.000000465 0.000002790 0.000000617 21 6 0.000000310 -0.000001565 0.000004021 22 6 0.000000485 -0.000003175 -0.000001967 23 6 -0.000000281 0.000001517 0.000000355 24 6 0.000000201 -0.000000759 -0.000001458 25 6 -0.000000050 0.000000642 0.000005386 26 6 0.000000252 -0.000001680 -0.000001903 27 6 -0.000000203 0.000000832 -0.000000810 28 6 0.000000090 -0.000001078 -0.000001476 29 6 -0.000000401 0.000001538 -0.000000645 30 6 -0.000000311 0.000000550 -0.000000907 31 6 0.000000246 0.000001488 -0.000000935 32 1 0.000000189 -0.000001354 -0.000002116 33 1 0.000000276 -0.000001434 0.000001569 34 1 0.000000451 -0.000002478 0.000001037 35 1 -0.000000419 0.000002105 -0.000002635 36 1 -0.000000339 0.000001695 -0.000002967 37 1 -0.000000203 0.000000683 -0.000004314 38 1 -0.000000258 0.000001734 0.000001850 39 1 -0.000000552 0.000003291 0.000000758 40 1 0.000000189 -0.000001150 -0.000000212 41 1 -0.000000686 0.000004097 0.000000882 42 1 0.000000574 -0.000002769 0.000003570 43 1 0.000000682 -0.000004239 -0.000002239 44 1 -0.000000132 0.000001580 0.000006366 45 1 0.000000453 -0.000002909 -0.000002521 46 1 -0.000000275 0.000001549 -0.000000449 47 1 0.000000294 -0.000001708 -0.000002028 48 1 -0.000000456 0.000002791 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001753 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 0.000000083 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= 6.82D-12 DEPred=-1.76D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00312 0.00339 0.00595 0.00618 Eigenvalues --- 0.00879 0.00962 0.01241 0.01454 0.01528 Eigenvalues --- 0.01740 0.01872 0.01952 0.02096 0.02104 Eigenvalues --- 0.02150 0.02164 0.02178 0.02198 0.02208 Eigenvalues --- 0.02213 0.02217 0.02227 0.02244 0.02260 Eigenvalues --- 0.02270 0.02286 0.02294 0.02327 0.02475 Eigenvalues --- 0.02513 0.02701 0.02826 0.03382 0.03931 Eigenvalues --- 0.04951 0.05222 0.05286 0.05562 0.05615 Eigenvalues --- 0.05698 0.06011 0.06476 0.06513 0.06992 Eigenvalues --- 0.07718 0.08329 0.08549 0.09313 0.12354 Eigenvalues --- 0.14506 0.15280 0.15753 0.15959 0.15968 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16030 0.16095 0.16159 0.16442 0.17105 Eigenvalues --- 0.17670 0.19687 0.19943 0.21973 0.22180 Eigenvalues --- 0.22840 0.22937 0.23345 0.23942 0.24077 Eigenvalues --- 0.24297 0.24736 0.24850 0.24992 0.25158 Eigenvalues --- 0.25439 0.25857 0.26109 0.26654 0.27365 Eigenvalues --- 0.28544 0.29133 0.29781 0.30823 0.32019 Eigenvalues --- 0.32475 0.32805 0.33819 0.34517 0.34529 Eigenvalues --- 0.34592 0.34665 0.34787 0.34938 0.35053 Eigenvalues --- 0.35447 0.35489 0.35565 0.35593 0.35650 Eigenvalues --- 0.35728 0.35812 0.36038 0.36071 0.36252 Eigenvalues --- 0.36459 0.40647 0.41520 0.42132 0.42639 Eigenvalues --- 0.43029 0.43550 0.44245 0.45861 0.46409 Eigenvalues --- 0.46764 0.46984 0.47550 0.47809 0.47958 Eigenvalues --- 0.48019 0.49191 0.49905 0.50215 0.52297 Eigenvalues --- 0.52487 0.53591 0.55140 0.56447 0.61330 Eigenvalues --- 0.64766 0.65420 1.29256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.85739404D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31626 0.68374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 -0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 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0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.542181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702623 2.596026 2 9 0 -3.549742 -0.996933 1.767324 3 9 0 -6.992066 -0.956242 -1.398040 4 8 0 -0.814856 0.235609 -1.266422 5 7 0 -2.118000 2.018920 0.700422 6 7 0 1.555447 -1.053179 0.250006 7 7 0 -1.848174 2.725560 -0.421916 8 7 0 -3.657565 3.572035 0.624001 9 7 0 8.632068 0.992244 -1.669899 10 6 0 -1.513919 -0.222733 -0.135137 11 6 0 -0.878888 -1.581457 0.288210 12 6 0 -1.366041 0.817227 1.003275 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818768 -2.562046 -0.887492 15 6 0 0.489169 -1.409250 0.897562 16 6 0 -3.943089 -0.804524 0.487828 17 6 0 -3.470891 -0.248758 -1.767168 18 6 0 2.658563 -0.984791 1.075104 19 6 0 -5.286273 -0.986591 0.208975 20 6 0 -4.810128 -0.420902 -2.100111 21 6 0 -3.202419 2.529627 1.300674 22 6 0 2.416981 -1.301266 2.383378 23 6 0 -5.695602 -0.786906 -1.100038 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798469 3.644448 -0.421776 26 6 0 5.151760 -0.726302 1.207623 27 6 0 3.989672 -0.017034 -0.785378 28 6 0 6.357024 -0.323097 0.655858 29 6 0 5.189577 0.387669 -1.348641 30 6 0 6.378887 0.237058 -0.626875 31 6 0 7.624970 0.654438 -1.203888 32 1 0 -1.530681 -1.998297 1.060821 33 1 0 -0.311724 1.081039 1.105875 34 1 0 -1.733454 0.429161 1.952138 35 1 0 -0.159697 -2.178703 -1.667192 36 1 0 -1.814751 -2.714476 -1.309966 37 1 0 -0.436468 -3.527455 -0.547870 38 1 0 -1.011852 1.182607 -1.366717 39 1 0 -2.757869 0.030849 -2.532848 40 1 0 -5.983276 -1.271827 0.986469 41 1 0 -5.164106 -0.275472 -3.113364 42 1 0 -3.611550 2.120403 2.212954 43 1 0 3.101841 -1.308136 3.218278 44 1 0 -2.866368 4.390514 -1.200262 45 1 0 5.152424 -1.174112 2.195106 46 1 0 3.063255 0.096649 -1.335591 47 1 0 7.280162 -0.445725 1.210624 48 1 0 5.209129 0.820648 -2.342296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073538 3.504787 6.083720 2.957509 0.000000 6 N 2.560130 5.326197 8.705483 3.094974 4.809873 7 N 5.960929 4.641666 6.400634 2.825029 1.353436 8 N 7.158795 4.711081 5.976023 4.773513 2.188211 9 N 9.348244 12.812799 15.747510 9.485761 11.056060 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662979 2.939983 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117749 6.399131 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246789 9.962525 4.363114 5.654929 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587294 21 C 5.942296 3.574216 5.813413 4.189625 1.340555 22 C 1.715644 6.006158 10.146346 5.111535 5.867029 23 C 7.497147 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621478 11.115300 5.148689 6.605125 25 C 7.097829 5.186423 6.301246 4.033402 2.089188 26 C 4.705953 8.723683 12.422354 6.530443 7.787356 27 C 4.968843 8.019929 11.038843 4.835155 6.607297 28 C 6.079921 9.991668 13.521005 7.446017 8.792785 29 C 6.287150 9.380941 12.255651 6.006921 7.762753 30 C 6.759634 10.287497 13.446228 7.222116 8.782588 31 C 8.190716 11.680296 14.706792 8.450443 10.020663 32 H 2.775465 2.361882 6.079359 3.304361 4.075888 33 H 3.335176 3.903876 7.419372 2.568207 2.075246 34 H 3.345018 2.316636 6.387178 3.352672 2.059612 35 H 4.387736 4.968388 6.946087 2.533526 5.201979 36 H 4.787810 3.928086 5.468431 3.115235 5.151569 37 H 3.827760 4.632077 7.092940 3.849695 5.928580 38 H 5.213099 4.584047 6.351269 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849142 40 H 6.948559 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821946 3.149633 5.825197 4.845617 2.128084 43 H 2.452566 6.815106 11.105007 6.151113 6.682487 44 H 8.044078 6.188549 6.756353 4.634254 3.130033 45 H 4.439709 8.714476 12.666760 7.041159 8.080136 46 H 4.897777 7.386185 10.110487 3.881216 5.889472 47 H 6.780733 10.858203 14.517653 8.492896 9.729349 48 H 7.108160 9.844307 12.366006 6.147208 8.023765 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695668 12.765280 0.000000 10 C 3.202965 2.981007 4.424000 10.333088 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549778 2.430094 3.603318 10.350781 1.548989 13 C 4.651897 3.361869 4.203080 11.779296 1.536036 14 C 3.034383 5.406960 6.926062 10.127360 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204498 4.387977 12.884826 2.574380 17 C 5.475414 3.645474 4.511208 12.166805 2.548321 18 C 1.379249 6.026479 7.801386 6.864872 4.410785 19 C 6.842167 5.098884 4.858602 14.183306 3.864265 20 C 6.814937 4.635702 4.969178 13.523117 3.842575 21 C 6.047949 2.199929 1.323503 12.298087 3.533847 22 C 2.314100 6.502042 7.984020 7.766373 4.791464 23 C 7.380463 5.253567 5.111387 14.448953 4.328487 24 C 2.458086 6.737580 8.668020 5.389379 5.515270 25 C 6.440153 1.321899 1.355336 11.800389 4.085012 26 C 3.735953 7.973068 9.819395 4.831778 6.818201 27 C 2.840963 6.460215 8.564345 4.832479 5.545687 28 C 4.873692 8.819364 10.745467 3.509287 7.911225 29 C 4.223579 7.473586 9.607467 3.509909 6.839740 30 C 5.069438 8.597626 10.649748 2.595193 7.921465 31 C 6.470616 9.728385 11.796149 1.159968 9.242886 32 H 3.327891 4.961264 5.978549 10.939910 2.140846 33 H 2.962047 2.720160 4.199038 9.365053 2.164533 34 H 3.988916 3.304957 3.917118 10.994556 2.197698 35 H 2.807877 5.334179 7.110249 9.346125 2.829651 36 H 4.068373 5.512145 6.830550 11.090778 2.771192 37 H 3.275114 6.411628 7.883623 10.194360 3.500348 38 H 3.768761 1.993185 4.083151 9.650562 1.934901 39 H 5.246340 3.541898 4.828576 11.462967 2.713067 40 H 7.577765 5.921294 5.385473 15.026329 4.725859 41 H 7.554435 5.219721 5.571434 13.929290 4.711314 42 H 6.373589 3.227732 2.152703 12.894009 3.924777 43 H 3.356631 7.350126 8.731317 7.731070 5.807644 44 H 7.161670 2.101098 2.150310 11.999284 4.923988 45 H 4.091000 8.429983 10.129669 5.633763 7.125678 46 H 2.471782 5.645184 7.815863 5.650268 4.742743 47 H 5.836450 9.800446 11.667064 3.491822 8.899250 48 H 4.855990 7.557914 9.746143 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839502 4.492047 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410200 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829585 2.528447 3.456226 6.032827 5.413416 22 C 3.915481 4.550159 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194210 6.529098 24 C 4.940782 5.521591 7.020512 5.352432 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159978 6.701191 8.326040 6.588374 4.722532 27 C 5.225217 5.707796 7.007965 5.441379 4.126024 28 C 7.353710 7.814522 9.423604 7.673774 5.972426 29 C 6.586578 6.977976 8.276338 6.709224 5.510734 30 C 7.537883 7.935861 9.402861 7.727169 6.302620 31 C 8.918586 9.259392 10.704544 9.041160 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071146 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780128 3.754697 39 H 3.753461 3.880688 2.130288 3.631861 4.938103 40 H 5.161222 5.067868 3.424289 5.643451 6.474514 41 H 5.624891 5.706663 3.422490 5.391187 7.023710 42 H 4.987569 2.864245 3.752464 6.271980 5.568177 43 H 4.950374 5.420827 7.181150 5.813847 3.495998 44 H 6.467616 4.458131 4.880596 7.254556 7.021236 45 H 6.338683 6.919268 8.607019 6.861771 4.846118 46 H 4.581840 5.060453 6.146652 4.726473 3.725671 47 H 8.289200 8.740415 10.414999 8.629807 6.866147 48 H 7.053624 7.377378 8.512025 7.063611 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147668 6.837626 4.230608 4.780762 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769317 1.475714 9.253537 9.142171 25 C 4.683043 4.173641 7.310930 5.294671 4.836388 26 C 9.123624 9.133867 2.510062 10.488927 10.501123 27 C 8.072788 7.528453 2.483908 9.379336 8.906633 28 C 10.312727 10.122474 3.780505 11.670745 11.502618 29 C 9.391461 8.693900 3.763538 10.679803 10.060447 30 C 10.434110 9.927457 4.269714 11.758908 11.304751 31 C 11.781785 11.146801 5.704917 13.091576 12.513642 32 H 2.751932 3.850042 4.310124 3.981666 4.820211 33 H 4.138133 4.472479 3.618177 5.461288 5.724492 34 H 2.923811 4.160708 4.696622 4.203034 5.158415 35 H 4.565800 3.833887 4.109526 5.587747 4.990370 36 H 3.377840 3.005262 5.356390 4.164641 3.854490 37 H 4.558883 4.630795 4.321852 5.527153 5.584714 38 H 3.997521 2.873332 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411917 4.634013 7.088811 4.058823 5.147557 43 H 7.572319 8.317316 2.212293 8.917385 9.574533 44 H 5.567530 4.712714 8.037167 6.062602 5.266655 45 H 9.261736 9.535064 2.740363 10.627619 10.875139 46 H 7.295603 6.557485 2.672965 8.560006 7.927326 47 H 11.252223 11.157561 4.654904 12.617889 12.535417 48 H 9.716680 8.764538 4.630725 10.951189 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793618 8.843798 0.000000 24 C 7.841141 2.537994 9.783002 0.000000 25 C 2.091132 7.715562 5.337632 8.014536 0.000000 26 C 8.966718 3.031831 11.090277 1.400496 9.217621 27 C 7.909695 3.763459 9.720918 1.400251 7.721238 28 C 9.996838 4.411924 12.188687 2.421671 10.036222 29 C 9.057177 4.946489 10.951190 2.421943 8.676092 30 C 10.038563 5.208144 12.127063 2.794186 9.791641 31 C 11.270382 6.619396 13.398727 4.229412 10.871979 32 H 4.832632 4.221261 4.845962 5.693921 5.970423 33 H 3.239209 3.840992 6.110762 4.615223 3.884415 34 H 2.644659 4.517350 5.147156 5.954862 4.136157 35 H 6.343087 4.880192 5.736288 4.917811 6.513315 36 H 6.020106 5.791848 4.338272 6.412944 6.495575 37 H 6.910560 4.657284 5.956005 5.393507 7.551897 38 H 3.705134 5.655947 5.087987 5.587576 3.185212 39 H 4.597543 7.261052 3.369265 7.389149 4.185257 40 H 4.720481 8.515664 2.161347 9.973194 6.024608 41 H 5.585743 9.420154 2.144185 9.811624 5.310994 42 H 1.080328 6.933978 4.875617 8.211509 3.150495 43 H 7.625570 1.079879 9.813997 2.942753 8.520078 44 H 3.135364 8.552929 5.900871 8.604932 1.080400 45 H 9.182652 2.744861 11.344055 2.162149 9.658327 46 H 7.219968 4.025241 8.806459 2.146489 6.912433 47 H 10.897033 5.075217 13.184309 3.404368 10.998774 48 H 9.324482 5.884776 11.092366 3.404938 8.705393 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755562 4.825413 6.829810 6.063804 6.962686 34 H 7.021080 6.359816 8.228126 7.669760 8.514592 35 H 6.211732 4.761058 7.162925 5.941589 7.047783 36 H 7.669640 6.422049 8.738482 7.660641 8.735781 37 H 6.492804 5.654218 7.607128 6.900856 7.786325 38 H 6.947034 5.176132 7.788343 6.252198 7.487620 39 H 8.782177 6.970312 9.663043 8.043107 9.335714 40 H 11.150584 10.206549 12.381130 11.534267 12.557973 41 H 11.193358 9.448702 12.122118 10.523914 11.818883 42 H 9.268766 8.446136 10.381122 9.651278 10.555588 43 H 2.929750 4.299355 4.258229 5.300108 5.283168 44 H 9.811732 8.161121 10.523035 8.996834 10.151586 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276962 3.312129 0.000000 34 H 9.878833 2.593861 1.778320 0.000000 35 H 8.297131 3.058463 4.282398 4.730455 0.000000 36 H 10.023431 2.492838 4.743555 4.531046 1.775913 37 H 9.105239 2.474573 4.897821 4.856647 1.774434 38 H 8.654489 4.034882 2.571810 3.478963 3.480641 39 H 10.486102 4.305564 4.508528 4.617702 3.518804 40 H 13.917346 4.512082 6.141395 4.678339 6.463622 41 H 12.964231 5.796009 6.571736 6.158343 5.545973 42 H 11.835676 4.756166 3.632458 2.540781 6.741894 43 H 6.623137 5.156666 4.671491 5.291633 5.938294 44 H 11.136716 6.907493 4.774630 5.187816 7.120302 45 H 4.583693 6.828600 6.010744 7.074237 6.644184 46 H 4.597578 5.588903 4.280217 5.824786 3.959117 47 H 2.675653 8.947842 7.744592 9.086282 8.163121 48 H 2.675797 8.059323 6.514407 8.172813 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149876 4.689410 2.394782 0.000000 40 H 4.973073 6.181354 6.023021 4.948314 0.000000 41 H 4.518757 6.285516 4.734763 2.494155 4.297952 42 H 6.246239 7.042840 4.522381 5.255249 4.317009 43 H 6.830495 5.623955 6.644430 8.318926 9.355299 44 H 7.183231 8.308084 3.709124 4.560069 6.823416 45 H 7.949829 6.655663 7.499267 9.293988 11.201525 46 H 5.630100 5.099284 4.217436 5.943335 9.439513 47 H 9.706598 8.493276 8.834684 10.723934 13.291029 48 H 7.930806 7.348382 6.307406 8.008317 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463363 7.604943 0.000000 44 H 5.541749 4.166382 9.360428 0.000000 45 H 11.636933 9.362766 2.295590 10.334148 0.000000 46 H 8.425462 7.825648 4.765778 7.322295 4.294798 47 H 13.175191 11.234725 4.715166 11.495809 2.454999 48 H 10.459447 10.012194 6.316040 8.902911 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270501601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849300692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000510 -0.000003360 -0.000002247 2 9 0.000000367 -0.000002199 -0.000000391 3 9 -0.000000324 0.000001943 0.000000421 4 8 -0.000000267 0.000001611 0.000000589 5 7 0.000000240 -0.000000880 0.000003066 6 7 0.000000126 -0.000000359 -0.000001556 7 7 -0.000000073 0.000000537 0.000004047 8 7 0.000000235 -0.000000697 0.000005441 9 7 -0.000000341 0.000001893 -0.000000498 10 6 -0.000000027 0.000000191 0.000000191 11 6 0.000000046 -0.000000385 -0.000001738 12 6 0.000000236 -0.000001252 0.000001454 13 6 -0.000000093 0.000000652 0.000000196 14 6 -0.000000250 0.000001120 -0.000002998 15 6 0.000000085 -0.000001259 -0.000001750 16 6 0.000000104 -0.000000565 0.000000011 17 6 -0.000000401 0.000002336 0.000000532 18 6 0.000000295 -0.000001486 -0.000001696 19 6 -0.000000001 -0.000000161 -0.000000026 20 6 -0.000000474 0.000002773 0.000000641 21 6 0.000000380 -0.000001628 0.000004084 22 6 0.000000514 -0.000003133 -0.000002163 23 6 -0.000000225 0.000001519 0.000000348 24 6 0.000000055 -0.000000780 -0.000001497 25 6 0.000000047 0.000000535 0.000005436 26 6 0.000000200 -0.000001729 -0.000001995 27 6 -0.000000160 0.000000883 -0.000000708 28 6 0.000000146 -0.000001052 -0.000001698 29 6 -0.000000307 0.000001574 -0.000000506 30 6 -0.000000124 0.000000614 -0.000000971 31 6 -0.000000217 0.000001317 -0.000000721 32 1 0.000000194 -0.000001363 -0.000002102 33 1 0.000000287 -0.000001452 0.000001574 34 1 0.000000434 -0.000002498 0.000001048 35 1 -0.000000410 0.000002111 -0.000002645 36 1 -0.000000351 0.000001691 -0.000002969 37 1 -0.000000197 0.000000679 -0.000004317 38 1 -0.000000269 0.000001765 0.000001842 39 1 -0.000000536 0.000003289 0.000000756 40 1 0.000000196 -0.000001144 -0.000000204 41 1 -0.000000674 0.000004090 0.000000899 42 1 0.000000518 -0.000002787 0.000003660 43 1 0.000000675 -0.000004232 -0.000002247 44 1 -0.000000151 0.000001581 0.000006377 45 1 0.000000466 -0.000003000 -0.000002510 46 1 -0.000000274 0.000001617 -0.000000432 47 1 0.000000270 -0.000001782 -0.000002055 48 1 -0.000000477 0.000002862 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -2.64D-11 DEPred=-3.54D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00315 0.00361 0.00491 0.00613 Eigenvalues --- 0.00867 0.00977 0.01163 0.01445 0.01507 Eigenvalues --- 0.01738 0.01874 0.01953 0.02099 0.02103 Eigenvalues --- 0.02147 0.02161 0.02174 0.02197 0.02207 Eigenvalues --- 0.02213 0.02217 0.02224 0.02244 0.02255 Eigenvalues --- 0.02271 0.02284 0.02289 0.02329 0.02467 Eigenvalues --- 0.02511 0.02699 0.02806 0.03495 0.03927 Eigenvalues --- 0.04946 0.05180 0.05277 0.05550 0.05613 Eigenvalues --- 0.05695 0.06052 0.06455 0.06539 0.06936 Eigenvalues --- 0.07703 0.08309 0.08430 0.09316 0.12319 Eigenvalues --- 0.14646 0.15023 0.15504 0.15942 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16095 0.16159 0.16406 0.17101 Eigenvalues --- 0.17516 0.19524 0.20190 0.21970 0.22233 Eigenvalues --- 0.22826 0.23095 0.23357 0.23934 0.24092 Eigenvalues --- 0.24229 0.24762 0.24817 0.25003 0.25136 Eigenvalues --- 0.25465 0.25875 0.26100 0.26586 0.27358 Eigenvalues --- 0.28447 0.29162 0.29780 0.30554 0.31982 Eigenvalues --- 0.32518 0.32738 0.33668 0.34512 0.34521 Eigenvalues --- 0.34553 0.34613 0.34677 0.34894 0.35088 Eigenvalues --- 0.35446 0.35490 0.35555 0.35587 0.35660 Eigenvalues --- 0.35741 0.35778 0.36040 0.36059 0.36249 Eigenvalues --- 0.36342 0.40403 0.41408 0.42086 0.42618 Eigenvalues --- 0.42949 0.43524 0.44340 0.45875 0.46457 Eigenvalues --- 0.46568 0.46845 0.47502 0.47798 0.47952 Eigenvalues --- 0.47989 0.49175 0.50015 0.50501 0.51923 Eigenvalues --- 0.52463 0.53580 0.55111 0.56408 0.61102 Eigenvalues --- 0.64033 0.65148 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.12896718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74523 0.25477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 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0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 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=-3.284694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702624 2.596026 2 9 0 -3.549741 -0.996931 1.767325 3 9 0 -6.992067 -0.956241 -1.398036 4 8 0 -0.814857 0.235606 -1.266424 5 7 0 -2.117999 2.018920 0.700419 6 7 0 1.555447 -1.053180 0.250006 7 7 0 -1.848172 2.725558 -0.421921 8 7 0 -3.657561 3.572037 0.623997 9 7 0 8.632067 0.992249 -1.669896 10 6 0 -1.513919 -0.222735 -0.135138 11 6 0 -0.878888 -1.581459 0.288209 12 6 0 -1.366039 0.817227 1.003272 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818768 -2.562049 -0.887492 15 6 0 0.489169 -1.409252 0.897562 16 6 0 -3.943089 -0.804524 0.487829 17 6 0 -3.470892 -0.248759 -1.767167 18 6 0 2.658563 -0.984792 1.075104 19 6 0 -5.286273 -0.986589 0.208977 20 6 0 -4.810129 -0.420903 -2.100109 21 6 0 -3.202416 2.529629 1.300671 22 6 0 2.416981 -1.301267 2.383377 23 6 0 -5.695603 -0.786905 -1.100035 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798466 3.644447 -0.421780 26 6 0 5.151760 -0.726308 1.207621 27 6 0 3.989671 -0.017027 -0.785374 28 6 0 6.357024 -0.323102 0.655857 29 6 0 5.189575 0.387678 -1.348636 30 6 0 6.378886 0.237061 -0.626873 31 6 0 7.624969 0.654442 -1.203885 32 1 0 -1.530681 -1.998298 1.060821 33 1 0 -0.311722 1.081038 1.105872 34 1 0 -1.733452 0.429162 1.952136 35 1 0 -0.159698 -2.178706 -1.667191 36 1 0 -1.814752 -2.714478 -1.309966 37 1 0 -0.436469 -3.527457 -0.547869 38 1 0 -1.011853 1.182604 -1.366720 39 1 0 -2.757870 0.030847 -2.532848 40 1 0 -5.983275 -1.271824 0.986473 41 1 0 -5.164109 -0.275474 -3.113362 42 1 0 -3.611546 2.120406 2.212952 43 1 0 3.101840 -1.308136 3.218278 44 1 0 -2.866366 4.390512 -1.200267 45 1 0 5.152425 -1.174125 2.195101 46 1 0 3.063252 0.096662 -1.335585 47 1 0 7.280162 -0.445735 1.210621 48 1 0 5.209126 0.820663 -2.342289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073539 3.504787 6.083719 2.957508 0.000000 6 N 2.560130 5.326196 8.705483 3.094975 4.809872 7 N 5.960930 4.641666 6.400633 2.825029 1.353436 8 N 7.158796 4.711082 5.976023 4.773513 2.188211 9 N 9.348244 12.812797 15.747511 9.485761 11.056055 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662980 2.939983 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117749 6.399133 2.823204 5.019435 15 C 1.745161 4.152022 7.838615 3.014777 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368676 17 C 6.250859 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246787 9.962525 4.363115 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587293 21 C 5.942297 3.574217 5.813413 4.189625 1.340555 22 C 1.715644 6.006156 10.146345 5.111537 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621476 11.115300 5.148689 6.605122 25 C 7.097830 5.186423 6.301246 4.033401 2.089188 26 C 4.705953 8.723682 12.422354 6.530444 7.787357 27 C 4.968842 8.019926 11.038843 4.835154 6.607290 28 C 6.079920 9.991666 13.521005 7.446018 8.792784 29 C 6.287149 9.380939 12.255651 6.006920 7.762745 30 C 6.759634 10.287495 13.446228 7.222116 8.782583 31 C 8.190716 11.680294 14.706793 8.450443 10.020658 32 H 2.775465 2.361882 6.079358 3.304361 4.075889 33 H 3.335177 3.903875 7.419371 2.568207 2.075247 34 H 3.345019 2.316635 6.387177 3.352672 2.059612 35 H 4.387736 4.968389 6.946088 2.533526 5.201979 36 H 4.787810 3.928088 5.468432 3.115234 5.151569 37 H 3.827760 4.632078 7.092941 3.849694 5.928580 38 H 5.213101 4.584047 6.351268 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849141 40 H 6.948558 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393324 42 H 5.821946 3.149634 5.825197 4.845617 2.128084 43 H 2.452566 6.815104 11.105006 6.151115 6.682487 44 H 8.044079 6.188550 6.756352 4.634253 3.130033 45 H 4.439709 8.714475 12.666759 7.041161 8.080140 46 H 4.897776 7.386182 10.110488 3.881213 5.889461 47 H 6.780733 10.858202 14.517653 8.492897 9.729350 48 H 7.108160 9.844304 12.366007 6.147206 8.023755 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612382 10.695663 12.765273 0.000000 10 C 3.202964 2.981007 4.424001 10.333087 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549776 2.430094 3.603318 10.350777 1.548989 13 C 4.651897 3.361869 4.203081 11.779296 1.536036 14 C 3.034384 5.406960 6.926063 10.127362 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204497 4.387978 12.884825 2.574380 17 C 5.475414 3.645473 4.511208 12.166806 2.548321 18 C 1.379249 6.026478 7.801385 6.864872 4.410785 19 C 6.842167 5.098883 4.858602 14.183305 3.864265 20 C 6.814938 4.635701 4.969178 13.523118 3.842575 21 C 6.047948 2.199929 1.323503 12.298081 3.533847 22 C 2.314100 6.502042 7.984020 7.766372 4.791464 23 C 7.380463 5.253567 5.111387 14.448953 4.328487 24 C 2.458086 6.737578 8.668017 5.389379 5.515270 25 C 6.440152 1.321899 1.355336 11.800383 4.085012 26 C 3.735953 7.973070 9.819396 4.831778 6.818201 27 C 2.840963 6.460207 8.564336 4.832479 5.545685 28 C 4.873692 8.819364 10.745466 3.509287 7.911225 29 C 4.223579 7.473579 9.607458 3.509909 6.839738 30 C 5.069438 8.597622 10.649742 2.595193 7.921464 31 C 6.470616 9.728381 11.796143 1.159968 9.242885 32 H 3.327891 4.961264 5.978550 10.939910 2.140846 33 H 2.962045 2.720161 4.199037 9.365048 2.164533 34 H 3.988914 3.304957 3.917118 10.994552 2.197698 35 H 2.807878 5.334178 7.110249 9.346127 2.829651 36 H 4.068374 5.512144 6.830551 11.090780 2.771192 37 H 3.275115 6.411628 7.883624 10.194362 3.500348 38 H 3.768761 1.993185 4.083151 9.650561 1.934901 39 H 5.246341 3.541897 4.828576 11.462969 2.713067 40 H 7.577765 5.921293 5.385473 15.026328 4.725859 41 H 7.554436 5.219720 5.571434 13.929292 4.711314 42 H 6.373588 3.227732 2.152703 12.894003 3.924777 43 H 3.356631 7.350127 8.731317 7.731069 5.807644 44 H 7.161669 2.101098 2.150310 11.999279 4.923988 45 H 4.090999 8.429987 10.129673 5.633763 7.125678 46 H 2.471783 5.645172 7.815851 5.650269 4.742740 47 H 5.836449 9.800448 11.667065 3.491822 8.899250 48 H 4.855991 7.557903 9.746130 3.492574 7.152589 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839503 4.492047 17 C 3.566391 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410199 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831683 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456226 6.032828 5.413416 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521589 7.020512 5.352433 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159978 6.701192 8.326040 6.588372 4.722532 27 C 5.225217 5.707790 7.007964 5.441383 4.126025 28 C 7.353710 7.814522 9.423604 7.673773 5.972425 29 C 6.586578 6.977970 8.276337 6.709228 5.510734 30 C 7.537883 7.935858 9.402860 7.727170 6.302620 31 C 8.918587 9.259388 10.704544 9.041162 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753461 3.880688 2.130288 3.631862 4.938103 40 H 5.161222 5.067868 3.424289 5.643453 6.474513 41 H 5.624891 5.706663 3.422490 5.391188 7.023710 42 H 4.987570 2.864246 3.752465 6.271981 5.568177 43 H 4.950374 5.420827 7.181150 5.813847 3.495998 44 H 6.467616 4.458131 4.880596 7.254556 7.021236 45 H 6.338682 6.919271 8.607019 6.861768 4.846117 46 H 4.581841 5.060444 6.146650 4.726480 3.725672 47 H 8.289199 8.740416 10.415000 8.629805 6.866146 48 H 7.053625 7.377370 8.512024 7.063616 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147668 6.837624 4.230608 4.780762 22 C 6.655099 7.280236 1.367515 8.010441 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769318 1.475714 9.253536 9.142172 25 C 4.683043 4.173641 7.310929 5.294671 4.836388 26 C 9.123623 9.133868 2.510061 10.488926 10.501124 27 C 8.072786 7.528453 2.483908 9.379335 8.906634 28 C 10.312726 10.122475 3.780505 11.670745 11.502618 29 C 9.391459 8.693901 3.763538 10.679802 10.060448 30 C 10.434109 9.927457 4.269714 11.758907 11.304751 31 C 11.781784 11.146802 5.704916 13.091575 12.513643 32 H 2.751931 3.850041 4.310124 3.981666 4.820211 33 H 4.138133 4.472479 3.618175 5.461287 5.724492 34 H 2.923810 4.160708 4.696621 4.203033 5.158415 35 H 4.565801 3.833888 4.109527 5.587748 4.990371 36 H 3.377841 3.005262 5.356390 4.164643 3.854491 37 H 4.558884 4.630796 4.321853 5.527154 5.584715 38 H 3.997521 2.873331 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411918 4.634013 7.088809 4.058823 5.147558 43 H 7.572318 8.317316 2.212293 8.917384 9.574533 44 H 5.567531 4.712713 8.037166 6.062602 5.266654 45 H 9.261736 9.535065 2.740362 10.627618 10.875139 46 H 7.295601 6.557486 2.672965 8.560005 7.927327 47 H 11.252223 11.157562 4.654904 12.617889 12.535418 48 H 9.716678 8.764539 4.630725 10.951188 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841138 2.537993 9.783002 0.000000 25 C 2.091132 7.715562 5.337632 8.014534 0.000000 26 C 8.966719 3.031831 11.090277 1.400496 9.217622 27 C 7.909687 3.763458 9.720918 1.400251 7.721230 28 C 9.996837 4.411924 12.188687 2.421671 10.036222 29 C 9.057168 4.946488 10.951190 2.421943 8.676083 30 C 10.038558 5.208143 12.127064 2.794186 9.791636 31 C 11.270377 6.619395 13.398728 4.229412 10.871974 32 H 4.832633 4.221261 4.845962 5.693921 5.970424 33 H 3.239208 3.840992 6.110762 4.615220 3.884415 34 H 2.644659 4.517350 5.147155 5.954860 4.136157 35 H 6.343087 4.880193 5.736290 4.917812 6.513314 36 H 6.020107 5.791848 4.338273 6.412945 6.495575 37 H 6.910561 4.657284 5.956006 5.393508 7.551897 38 H 3.705134 5.655948 5.087986 5.587576 3.185212 39 H 4.597543 7.261053 3.369265 7.389151 4.185256 40 H 4.720481 8.515662 2.161347 9.973193 6.024608 41 H 5.585743 9.420154 2.144185 9.811625 5.310994 42 H 1.080328 6.933977 4.875617 8.211506 3.150495 43 H 7.625569 1.079879 9.813996 2.942753 8.520078 44 H 3.135364 8.552930 5.900871 8.604930 1.080400 45 H 9.182655 2.744862 11.344054 2.162149 9.658332 46 H 7.219957 4.025240 8.806459 2.146489 6.912421 47 H 10.897034 5.075217 13.184309 3.404368 10.998776 48 H 9.324471 5.884775 11.092366 3.404938 8.705381 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755562 4.825406 6.829810 6.063797 6.962682 34 H 7.021080 6.359810 8.228125 7.669754 8.514589 35 H 6.211730 4.761063 7.162924 5.941593 7.047785 36 H 7.669638 6.422053 8.738481 7.660644 8.735782 37 H 6.492802 5.654223 7.607127 6.900861 7.786327 38 H 6.947035 5.176129 7.788344 6.252195 7.487619 39 H 8.782178 6.970313 9.663044 8.043108 9.335715 40 H 11.150583 10.206547 12.381129 11.534265 12.557971 41 H 11.193359 9.448704 12.122119 10.523916 11.818885 42 H 9.268765 8.446128 10.381121 9.651269 10.555583 43 H 2.929751 4.299353 4.258229 5.300107 5.283167 44 H 9.811733 8.161113 10.523035 8.996826 10.151582 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312129 0.000000 34 H 9.878829 2.593862 1.778320 0.000000 35 H 8.297133 3.058463 4.282397 4.730455 0.000000 36 H 10.023433 2.492838 4.743555 4.531047 1.775913 37 H 9.105241 2.474573 4.897821 4.856647 1.774434 38 H 8.654488 4.034882 2.571810 3.478964 3.480640 39 H 10.486104 4.305564 4.508528 4.617702 3.518805 40 H 13.917345 4.512082 6.141394 4.678338 6.463623 41 H 12.964233 5.796009 6.571735 6.158342 5.545974 42 H 11.835671 4.756167 3.632458 2.540781 6.741894 43 H 6.623137 5.156666 4.671491 5.291632 5.938294 44 H 11.136711 6.907493 4.774630 5.187816 7.120302 45 H 4.583693 6.828598 6.010747 7.074239 6.644180 46 H 4.597578 5.588904 4.280206 5.824778 3.959125 47 H 2.675653 8.947841 7.744593 9.086283 8.163119 48 H 2.675797 8.059324 6.514397 8.172805 6.186779 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149877 4.689411 2.394781 0.000000 40 H 4.973075 6.181355 6.023021 4.948314 0.000000 41 H 4.518758 6.285517 4.734763 2.494155 4.297952 42 H 6.246241 7.042841 4.522382 5.255249 4.317010 43 H 6.830495 5.623956 6.644431 8.318927 9.355298 44 H 7.183231 8.308084 3.709124 4.560069 6.823416 45 H 7.949826 6.655658 7.499270 9.293989 11.201524 46 H 5.630105 5.099292 4.217431 5.943336 9.439511 47 H 9.706596 8.493273 8.834686 10.723935 13.291028 48 H 7.930811 7.348389 6.307401 8.008318 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463363 7.604942 0.000000 44 H 5.541749 4.166382 9.360428 0.000000 45 H 11.636933 9.362769 2.295593 10.334152 0.000000 46 H 8.425464 7.825637 4.765776 7.322283 4.294798 47 H 13.175192 11.234726 4.715167 11.495812 2.454999 48 H 10.459449 10.012183 6.316038 8.902899 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0271361501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850160587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1855. 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 3.66D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 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 0.000000525 -0.000003379 -0.000002238 2 9 0.000000360 -0.000002211 -0.000000413 3 9 -0.000000310 0.000001928 0.000000417 4 8 -0.000000248 0.000001609 0.000000593 5 7 0.000000311 -0.000000867 0.000003024 6 7 0.000000175 -0.000000394 -0.000001598 7 7 -0.000000064 0.000000595 0.000004127 8 7 0.000000184 -0.000000671 0.000005439 9 7 -0.000000316 0.000001877 -0.000000515 10 6 -0.000000023 0.000000204 0.000000173 11 6 0.000000053 -0.000000401 -0.000001744 12 6 0.000000222 -0.000001234 0.000001476 13 6 -0.000000084 0.000000649 0.000000201 14 6 -0.000000255 0.000001118 -0.000002995 15 6 0.000000022 -0.000001202 -0.000001714 16 6 0.000000081 -0.000000579 0.000000042 17 6 -0.000000421 0.000002333 0.000000508 18 6 0.000000329 -0.000001445 -0.000001672 19 6 0.000000019 -0.000000176 -0.000000017 20 6 -0.000000477 0.000002778 0.000000649 21 6 0.000000352 -0.000001676 0.000004086 22 6 0.000000500 -0.000003125 -0.000002195 23 6 -0.000000237 0.000001536 0.000000328 24 6 0.000000029 -0.000000772 -0.000001495 25 6 0.000000079 0.000000502 0.000005393 26 6 0.000000163 -0.000001667 -0.000001969 27 6 -0.000000154 0.000000805 -0.000000702 28 6 0.000000155 -0.000001022 -0.000001626 29 6 -0.000000336 0.000001526 -0.000000567 30 6 -0.000000117 0.000000605 -0.000000980 31 6 -0.000000222 0.000001335 -0.000000716 32 1 0.000000184 -0.000001355 -0.000002108 33 1 0.000000278 -0.000001448 0.000001569 34 1 0.000000443 -0.000002509 0.000001050 35 1 -0.000000405 0.000002116 -0.000002652 36 1 -0.000000353 0.000001694 -0.000002971 37 1 -0.000000201 0.000000682 -0.000004311 38 1 -0.000000264 0.000001756 0.000001862 39 1 -0.000000543 0.000003291 0.000000761 40 1 0.000000194 -0.000001153 -0.000000207 41 1 -0.000000674 0.000004092 0.000000900 42 1 0.000000516 -0.000002800 0.000003658 43 1 0.000000669 -0.000004243 -0.000002246 44 1 -0.000000151 0.000001589 0.000006378 45 1 0.000000467 -0.000002945 -0.000002499 46 1 -0.000000257 0.000001581 -0.000000451 47 1 0.000000268 -0.000001738 -0.000002039 48 1 -0.000000466 0.000002810 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000053 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-3.28D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00313 0.00323 0.00583 0.00617 Eigenvalues --- 0.00885 0.00955 0.01251 0.01450 0.01513 Eigenvalues --- 0.01739 0.01870 0.01952 0.02095 0.02104 Eigenvalues --- 0.02150 0.02163 0.02178 0.02197 0.02207 Eigenvalues --- 0.02213 0.02217 0.02223 0.02243 0.02257 Eigenvalues --- 0.02271 0.02285 0.02292 0.02327 0.02476 Eigenvalues --- 0.02513 0.02697 0.02798 0.03416 0.03931 Eigenvalues --- 0.04949 0.05240 0.05275 0.05560 0.05614 Eigenvalues --- 0.05698 0.06016 0.06456 0.06513 0.06985 Eigenvalues --- 0.07704 0.08326 0.08521 0.09302 0.12353 Eigenvalues --- 0.14470 0.15289 0.15735 0.15955 0.15981 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16014 Eigenvalues --- 0.16029 0.16087 0.16172 0.16429 0.17103 Eigenvalues --- 0.17579 0.19675 0.20172 0.21970 0.22192 Eigenvalues --- 0.22811 0.22956 0.23332 0.23935 0.24112 Eigenvalues --- 0.24261 0.24742 0.24844 0.25015 0.25241 Eigenvalues --- 0.25464 0.25858 0.26132 0.26625 0.27350 Eigenvalues --- 0.28542 0.29145 0.29791 0.30862 0.32017 Eigenvalues --- 0.32481 0.32821 0.33855 0.34517 0.34529 Eigenvalues --- 0.34600 0.34659 0.34785 0.34916 0.35087 Eigenvalues --- 0.35485 0.35489 0.35573 0.35593 0.35650 Eigenvalues --- 0.35728 0.35789 0.36046 0.36089 0.36252 Eigenvalues --- 0.36433 0.40458 0.41544 0.42112 0.42634 Eigenvalues --- 0.42982 0.43575 0.44348 0.45876 0.46513 Eigenvalues --- 0.46726 0.46889 0.47509 0.47793 0.47976 Eigenvalues --- 0.48067 0.49197 0.50016 0.50169 0.51921 Eigenvalues --- 0.52458 0.53586 0.55163 0.56434 0.61323 Eigenvalues --- 0.64514 0.65380 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.50171664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34391 0.65609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 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3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000005 0.000004 NO Predicted change in Energy=-5.377771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702620 2.596027 2 9 0 -3.549742 -0.996935 1.767324 3 9 0 -6.992066 -0.956245 -1.398041 4 8 0 -0.814856 0.235611 -1.266421 5 7 0 -2.118002 2.018920 0.700422 6 7 0 1.555448 -1.053178 0.250007 7 7 0 -1.848174 2.725561 -0.421916 8 7 0 -3.657567 3.572035 0.623998 9 7 0 8.632069 0.992240 -1.669901 10 6 0 -1.513919 -0.222733 -0.135136 11 6 0 -0.878888 -1.581456 0.288210 12 6 0 -1.366042 0.817228 1.003275 13 6 0 -2.998720 -0.432971 -0.467663 14 6 0 -0.818767 -2.562045 -0.887492 15 6 0 0.489169 -1.409249 0.897563 16 6 0 -3.943089 -0.804526 0.487828 17 6 0 -3.470891 -0.248757 -1.767167 18 6 0 2.658564 -0.984789 1.075105 19 6 0 -5.286273 -0.986593 0.208974 20 6 0 -4.810128 -0.420902 -2.100111 21 6 0 -3.202422 2.529627 1.300672 22 6 0 2.416982 -1.301264 2.383378 23 6 0 -5.695602 -0.786908 -1.100039 24 6 0 3.953521 -0.574080 0.498793 25 6 0 -2.798470 3.644448 -0.421776 26 6 0 5.151761 -0.726304 1.207622 27 6 0 3.989673 -0.017032 -0.785377 28 6 0 6.357025 -0.323101 0.655857 29 6 0 5.189578 0.387671 -1.348640 30 6 0 6.378888 0.237056 -0.626876 31 6 0 7.624971 0.654435 -1.203889 32 1 0 -1.530680 -1.998296 1.060821 33 1 0 -0.311725 1.081040 1.105876 34 1 0 -1.733456 0.429161 1.952138 35 1 0 -0.159697 -2.178702 -1.667191 36 1 0 -1.814750 -2.714475 -1.309966 37 1 0 -0.436466 -3.527454 -0.547869 38 1 0 -1.011853 1.182608 -1.366716 39 1 0 -2.757869 0.030851 -2.532847 40 1 0 -5.983275 -1.271830 0.986469 41 1 0 -5.164106 -0.275472 -3.113364 42 1 0 -3.611554 2.120402 2.212952 43 1 0 3.101841 -1.308133 3.218279 44 1 0 -2.866368 4.390514 -1.200262 45 1 0 5.152425 -1.174117 2.195104 46 1 0 3.063255 0.096654 -1.335589 47 1 0 7.280163 -0.445731 1.210622 48 1 0 5.209129 0.820651 -2.342294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073538 3.504788 6.083720 2.957508 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809875 7 N 5.960928 4.641667 6.400635 2.825029 1.353436 8 N 7.158796 4.711083 5.976022 4.773512 2.188211 9 N 9.348244 12.812800 15.747510 9.485762 11.056063 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662979 2.939983 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117747 6.399131 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246789 9.962525 4.363114 5.654931 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587293 21 C 5.942297 3.574217 5.813411 4.189624 1.340555 22 C 1.715644 6.006158 10.146346 5.111535 5.867030 23 C 7.497147 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621478 11.115300 5.148689 6.605127 25 C 7.097828 5.186425 6.301247 4.033401 2.089188 26 C 4.705953 8.723684 12.422354 6.530444 7.787359 27 C 4.968842 8.019929 11.038843 4.835156 6.607298 28 C 6.079921 9.991669 13.521005 7.446019 8.792788 29 C 6.287150 9.380942 12.255651 6.006922 7.762754 30 C 6.759634 10.287498 13.446228 7.222117 8.782590 31 C 8.190716 11.680297 14.706792 8.450444 10.020666 32 H 2.775465 2.361881 6.079359 3.304361 4.075888 33 H 3.335174 3.903875 7.419372 2.568207 2.075246 34 H 3.345019 2.316636 6.387177 3.352672 2.059612 35 H 4.387737 4.968387 6.946086 2.533526 5.201979 36 H 4.787811 3.928085 5.468430 3.115235 5.151568 37 H 3.827761 4.632076 7.092939 3.849695 5.928580 38 H 5.213098 4.584048 6.351269 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328317 3.849140 40 H 6.948559 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393324 42 H 5.821947 3.149634 5.825194 4.845616 2.128084 43 H 2.452566 6.815106 11.105007 6.151113 6.682488 44 H 8.044077 6.188552 6.756354 4.634253 3.130033 45 H 4.439709 8.714476 12.666760 7.041160 8.080140 46 H 4.897777 7.386185 10.110488 3.881216 5.889471 47 H 6.780733 10.858204 14.517653 8.492897 9.729353 48 H 7.108160 9.844308 12.366007 6.147208 8.023766 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695670 12.765284 0.000000 10 C 3.202965 2.981007 4.424000 10.333090 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549779 2.430094 3.603318 10.350784 1.548989 13 C 4.651897 3.361870 4.203079 11.779297 1.536036 14 C 3.034383 5.406960 6.926062 10.127359 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509292 4.204499 4.387978 12.884827 2.574380 17 C 5.475414 3.645474 4.511205 12.166806 2.548321 18 C 1.379249 6.026479 7.801388 6.864872 4.410785 19 C 6.842168 5.098885 4.858602 14.183307 3.864265 20 C 6.814938 4.635702 4.969176 13.523118 3.842575 21 C 6.047951 2.199929 1.323503 12.298091 3.533846 22 C 2.314100 6.502041 7.984021 7.766372 4.791464 23 C 7.380463 5.253569 5.111386 14.448954 4.328487 24 C 2.458085 6.737581 8.668022 5.389379 5.515271 25 C 6.440154 1.321899 1.355336 11.800392 4.085012 26 C 3.735953 7.973071 9.819399 4.831778 6.818202 27 C 2.840963 6.460215 8.564346 4.832479 5.545687 28 C 4.873692 8.819366 10.745471 3.509287 7.911227 29 C 4.223579 7.473587 9.607468 3.509909 6.839741 30 C 5.069438 8.597628 10.649751 2.595193 7.921466 31 C 6.470616 9.728387 11.796153 1.159968 9.242888 32 H 3.327891 4.961264 5.978549 10.939910 2.140846 33 H 2.962049 2.720160 4.199038 9.365057 2.164533 34 H 3.988918 3.304957 3.917118 10.994559 2.197698 35 H 2.807877 5.334178 7.110248 9.346124 2.829651 36 H 4.068373 5.512145 6.830549 11.090777 2.771192 37 H 3.275114 6.411628 7.883622 10.194357 3.500348 38 H 3.768761 1.993184 4.083150 9.650564 1.934901 39 H 5.246341 3.541898 4.828573 11.462968 2.713067 40 H 7.577765 5.921296 5.385474 15.026330 4.725859 41 H 7.554435 5.219722 5.571431 13.929290 4.711314 42 H 6.373591 3.227732 2.152703 12.894014 3.924776 43 H 3.356631 7.350126 8.731319 7.731070 5.807644 44 H 7.161670 2.101098 2.150310 11.999287 4.923988 45 H 4.090999 8.429986 10.129674 5.633763 7.125679 46 H 2.471783 5.645182 7.815862 5.650268 4.742744 47 H 5.836449 9.800449 11.667069 3.491822 8.899251 48 H 4.855990 7.557914 9.746143 3.492574 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839501 4.492047 17 C 3.566391 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410202 5.889779 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862396 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168098 21 C 4.829585 2.528447 3.456225 6.032827 5.413417 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194209 6.529098 24 C 4.940782 5.521593 7.020513 5.352431 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159978 6.701194 8.326041 6.588372 4.722532 27 C 5.225217 5.707797 7.007965 5.441380 4.126025 28 C 7.353710 7.814526 9.423605 7.673773 5.972426 29 C 6.586578 6.977978 8.276339 6.709224 5.510734 30 C 7.537883 7.935864 9.402862 7.727168 6.302620 31 C 8.918586 9.259395 10.704545 9.041159 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780128 3.754697 39 H 3.753461 3.880687 2.130288 3.631862 4.938103 40 H 5.161221 5.067868 3.424289 5.643450 6.474514 41 H 5.624891 5.706663 3.422490 5.391187 7.023710 42 H 4.987569 2.864246 3.752463 6.271979 5.568179 43 H 4.950374 5.420828 7.181150 5.813847 3.495997 44 H 6.467616 4.458131 4.880597 7.254556 7.021236 45 H 6.338683 6.919272 8.607019 6.861769 4.846117 46 H 4.581841 5.060453 6.146652 4.726475 3.725671 47 H 8.289199 8.740419 10.415000 8.629805 6.866146 48 H 7.053624 7.377379 8.512026 7.063611 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147666 6.837628 4.230607 4.780760 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769318 1.475714 9.253537 9.142172 25 C 4.683044 4.173640 7.310931 5.294672 4.836388 26 C 9.123624 9.133868 2.510061 10.488927 10.501123 27 C 8.072788 7.528454 2.483908 9.379336 8.906634 28 C 10.312728 10.122475 3.780505 11.670746 11.502618 29 C 9.391461 8.693901 3.763538 10.679804 10.060448 30 C 10.434111 9.927458 4.269714 11.758909 11.304751 31 C 11.781786 11.146802 5.704916 13.091576 12.513642 32 H 2.751931 3.850042 4.310124 3.981666 4.820212 33 H 4.138133 4.472479 3.618179 5.461287 5.724492 34 H 2.923810 4.160707 4.696624 4.203033 5.158414 35 H 4.565799 3.833887 4.109526 5.587746 4.990370 36 H 3.377839 3.005262 5.356390 4.164640 3.854490 37 H 4.558882 4.630796 4.321851 5.527152 5.584714 38 H 3.997522 2.873332 4.912439 5.045681 4.187602 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411916 4.634010 7.088814 4.058821 5.147554 43 H 7.572319 8.317316 2.212293 8.917385 9.574534 44 H 5.567532 4.712713 8.037167 6.062604 5.266655 45 H 9.261737 9.535064 2.740362 10.627619 10.875139 46 H 7.295603 6.557486 2.672965 8.560006 7.927327 47 H 11.252224 11.157561 4.654904 12.617890 12.535418 48 H 9.716681 8.764539 4.630725 10.951190 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793616 8.843798 0.000000 24 C 7.841143 2.537993 9.783002 0.000000 25 C 2.091132 7.715562 5.337633 8.014537 0.000000 26 C 8.966723 3.031831 11.090277 1.400496 9.217624 27 C 7.909696 3.763458 9.720919 1.400251 7.721238 28 C 9.996843 4.411924 12.188687 2.421671 10.036225 29 C 9.057179 4.946488 10.951190 2.421943 8.676092 30 C 10.038566 5.208144 12.127064 2.794186 9.791643 31 C 11.270386 6.619396 13.398728 4.229412 10.871982 32 H 4.832632 4.221261 4.845962 5.693920 5.970423 33 H 3.239209 3.840992 6.110762 4.615225 3.884415 34 H 2.644659 4.517352 5.147155 5.954864 4.136157 35 H 6.343087 4.880193 5.736288 4.917810 6.513314 36 H 6.020105 5.791848 4.338271 6.412944 6.495575 37 H 6.910560 4.657284 5.956004 5.393506 7.551896 38 H 3.705133 5.655946 5.087987 5.587577 3.185211 39 H 4.597541 7.261052 3.369265 7.389150 4.185254 40 H 4.720481 8.515664 2.161347 9.973194 6.024610 41 H 5.585740 9.420154 2.144185 9.811624 5.310993 42 H 1.080328 6.933980 4.875614 8.211512 3.150495 43 H 7.625571 1.079879 9.813997 2.942753 8.520078 44 H 3.135364 8.552929 5.900873 8.604933 1.080400 45 H 9.182657 2.744861 11.344055 2.162149 9.658331 46 H 7.219968 4.025240 8.806460 2.146489 6.912432 47 H 10.897039 5.075217 13.184310 3.404368 10.998778 48 H 9.324483 5.884776 11.092366 3.404938 8.705393 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755565 4.825415 6.829814 6.063806 6.962689 34 H 7.021084 6.359817 8.228130 7.669762 8.514596 35 H 6.211730 4.761059 7.162923 5.941589 7.047782 36 H 7.669638 6.422050 8.738480 7.660641 8.735780 37 H 6.492802 5.654218 7.607126 6.900855 7.786323 38 H 6.947035 5.176132 7.788345 6.252199 7.487621 39 H 8.782177 6.970313 9.663043 8.043107 9.335715 40 H 11.150585 10.206549 12.381131 11.534267 12.557973 41 H 11.193359 9.448702 12.122118 10.523914 11.818884 42 H 9.268771 8.446138 10.381128 9.651280 10.555593 43 H 2.929750 4.299354 4.258229 5.300108 5.283168 44 H 9.811734 8.161120 10.523038 8.996835 10.151588 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276966 3.312128 0.000000 34 H 9.878836 2.593861 1.778320 0.000000 35 H 8.297130 3.058463 4.282398 4.730456 0.000000 36 H 10.023430 2.492838 4.743555 4.531046 1.775913 37 H 9.105236 2.474573 4.897821 4.856647 1.774434 38 H 8.654490 4.034882 2.571810 3.478963 3.480641 39 H 10.486103 4.305565 4.508528 4.617702 3.518804 40 H 13.917346 4.512082 6.141395 4.678339 6.463621 41 H 12.964232 5.796010 6.571736 6.158342 5.545973 42 H 11.835681 4.756166 3.632459 2.540781 6.741893 43 H 6.623137 5.156666 4.671491 5.291635 5.938294 44 H 11.136718 6.907493 4.774630 5.187816 7.120301 45 H 4.583693 6.828599 6.010748 7.074241 6.644182 46 H 4.597578 5.588903 4.280217 5.824787 3.959119 47 H 2.675653 8.947841 7.744596 9.086287 8.163119 48 H 2.675797 8.059323 6.514408 8.172814 6.186774 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815212 0.000000 39 H 3.149878 4.689412 2.394782 0.000000 40 H 4.973071 6.181352 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246238 7.042839 4.522381 5.255246 4.317008 43 H 6.830495 5.623956 6.644429 8.318926 9.355299 44 H 7.183231 8.308083 3.709123 4.560067 6.823419 45 H 7.949827 6.655660 7.499269 9.293988 11.201525 46 H 5.630101 5.099285 4.217436 5.943335 9.439513 47 H 9.706596 8.493272 8.834686 10.723935 13.291030 48 H 7.930807 7.348382 6.307407 8.008317 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463363 7.604946 0.000000 44 H 5.541749 4.166382 9.360427 0.000000 45 H 11.636933 9.362772 2.295592 10.334151 0.000000 46 H 8.425463 7.825648 4.765777 7.322293 4.294798 47 H 13.175191 11.234732 4.715167 11.495813 2.454999 48 H 10.459447 10.012196 6.316039 8.902910 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0270046077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848845166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2419 772. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2440 949. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000540 -0.000003393 -0.000002244 2 9 0.000000375 -0.000002177 -0.000000395 3 9 -0.000000318 0.000001966 0.000000444 4 8 -0.000000272 0.000001584 0.000000599 5 7 0.000000252 -0.000000837 0.000002988 6 7 0.000000142 -0.000000357 -0.000001606 7 7 -0.000000193 0.000000436 0.000004030 8 7 0.000000235 -0.000000613 0.000005545 9 7 -0.000000433 0.000001925 -0.000000429 10 6 -0.000000005 0.000000203 0.000000191 11 6 0.000000033 -0.000000371 -0.000001763 12 6 0.000000234 -0.000001247 0.000001467 13 6 -0.000000076 0.000000635 0.000000176 14 6 -0.000000253 0.000001115 -0.000003002 15 6 0.000000057 -0.000001237 -0.000001720 16 6 0.000000089 -0.000000578 0.000000033 17 6 -0.000000407 0.000002291 0.000000508 18 6 0.000000317 -0.000001459 -0.000001670 19 6 -0.000000015 -0.000000123 -0.000000027 20 6 -0.000000472 0.000002756 0.000000652 21 6 0.000000442 -0.000001638 0.000004172 22 6 0.000000502 -0.000003149 -0.000002169 23 6 -0.000000236 0.000001529 0.000000335 24 6 0.000000085 -0.000000800 -0.000001496 25 6 0.000000119 0.000000485 0.000005343 26 6 0.000000126 -0.000001781 -0.000002026 27 6 -0.000000187 0.000000869 -0.000000648 28 6 0.000000124 -0.000001151 -0.000001537 29 6 -0.000000454 0.000001641 -0.000000576 30 6 -0.000000207 0.000000601 -0.000000934 31 6 0.000000101 0.000001388 -0.000000884 32 1 0.000000185 -0.000001359 -0.000002097 33 1 0.000000283 -0.000001453 0.000001569 34 1 0.000000443 -0.000002495 0.000001045 35 1 -0.000000408 0.000002110 -0.000002645 36 1 -0.000000349 0.000001695 -0.000002969 37 1 -0.000000200 0.000000681 -0.000004310 38 1 -0.000000269 0.000001757 0.000001848 39 1 -0.000000540 0.000003262 0.000000756 40 1 0.000000195 -0.000001125 -0.000000200 41 1 -0.000000676 0.000004082 0.000000896 42 1 0.000000536 -0.000002762 0.000003658 43 1 0.000000663 -0.000004236 -0.000002252 44 1 -0.000000170 0.000001592 0.000006360 45 1 0.000000482 -0.000003010 -0.000002542 46 1 -0.000000264 0.000001634 -0.000000434 47 1 0.000000307 -0.000001784 -0.000002059 48 1 -0.000000461 0.000002896 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000097 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= 3.18D-12 DEPred=-5.38D-12 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00306 0.00370 0.00468 0.00670 Eigenvalues --- 0.00874 0.01001 0.01148 0.01448 0.01509 Eigenvalues --- 0.01733 0.01882 0.01971 0.02101 0.02103 Eigenvalues --- 0.02148 0.02162 0.02175 0.02197 0.02207 Eigenvalues --- 0.02212 0.02217 0.02230 0.02245 0.02255 Eigenvalues --- 0.02274 0.02287 0.02295 0.02338 0.02471 Eigenvalues --- 0.02511 0.02716 0.02846 0.03554 0.03944 Eigenvalues --- 0.04959 0.05179 0.05290 0.05549 0.05613 Eigenvalues --- 0.05692 0.06073 0.06465 0.06552 0.06998 Eigenvalues --- 0.07698 0.08314 0.08425 0.09312 0.12301 Eigenvalues --- 0.14696 0.15090 0.15442 0.15935 0.15976 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16030 0.16095 0.16156 0.16419 0.17121 Eigenvalues --- 0.17580 0.19559 0.20306 0.21970 0.22223 Eigenvalues --- 0.22805 0.23126 0.23401 0.23966 0.24029 Eigenvalues --- 0.24246 0.24799 0.24823 0.24994 0.25178 Eigenvalues --- 0.25577 0.25878 0.26083 0.26592 0.27423 Eigenvalues --- 0.28484 0.29168 0.29796 0.30510 0.31991 Eigenvalues --- 0.32504 0.32718 0.33678 0.34446 0.34519 Eigenvalues --- 0.34540 0.34623 0.34680 0.34884 0.35095 Eigenvalues --- 0.35422 0.35490 0.35554 0.35585 0.35661 Eigenvalues --- 0.35746 0.35767 0.36043 0.36052 0.36234 Eigenvalues --- 0.36345 0.40542 0.41385 0.42125 0.42645 Eigenvalues --- 0.43027 0.43539 0.44391 0.45919 0.46340 Eigenvalues --- 0.46564 0.46848 0.47476 0.47805 0.47898 Eigenvalues --- 0.48006 0.49285 0.50073 0.50480 0.51813 Eigenvalues --- 0.52457 0.53586 0.55079 0.56405 0.61098 Eigenvalues --- 0.63946 0.65240 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.53379799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41039 0.58961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.664047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702633 2.596021 2 9 0 -3.549738 -0.996921 1.767328 3 9 0 -6.992072 -0.956233 -1.398025 4 8 0 -0.814858 0.235602 -1.266431 5 7 0 -2.117992 2.018918 0.700415 6 7 0 1.555446 -1.053184 0.250003 7 7 0 -1.848174 2.725553 -0.421928 8 7 0 -3.657551 3.572039 0.624004 9 7 0 8.632065 0.992265 -1.669884 10 6 0 -1.513918 -0.222738 -0.135143 11 6 0 -0.878889 -1.581463 0.288203 12 6 0 -1.366032 0.817224 1.003266 13 6 0 -2.998721 -0.432972 -0.467664 14 6 0 -0.818769 -2.562051 -0.887500 15 6 0 0.489167 -1.409258 0.897557 16 6 0 -3.943088 -0.804517 0.487833 17 6 0 -3.470895 -0.248764 -1.767167 18 6 0 2.658561 -0.984796 1.075103 19 6 0 -5.286274 -0.986580 0.208985 20 6 0 -4.810134 -0.420905 -2.100105 21 6 0 -3.202402 2.529631 1.300677 22 6 0 2.416978 -1.301274 2.383375 23 6 0 -5.695606 -0.786900 -1.100028 24 6 0 3.953518 -0.574082 0.498794 25 6 0 -2.798465 3.644445 -0.421781 26 6 0 5.151757 -0.726301 1.207626 27 6 0 3.989671 -0.017033 -0.785375 28 6 0 6.357020 -0.323091 0.655865 29 6 0 5.189575 0.387676 -1.348635 30 6 0 6.378884 0.237067 -0.626868 31 6 0 7.624967 0.654453 -1.203876 32 1 0 -1.530683 -1.998302 1.060813 33 1 0 -0.311715 1.081034 1.105861 34 1 0 -1.733442 0.429160 1.952132 35 1 0 -0.159696 -2.178709 -1.667197 36 1 0 -1.814752 -2.714478 -1.309976 37 1 0 -0.436472 -3.527461 -0.547877 38 1 0 -1.011857 1.182598 -1.366730 39 1 0 -2.757875 0.030836 -2.532852 40 1 0 -5.983275 -1.271809 0.986483 41 1 0 -5.164115 -0.275479 -3.113358 42 1 0 -3.611525 2.120412 2.212963 43 1 0 3.101836 -1.308144 3.218277 44 1 0 -2.866369 4.390508 -1.200269 45 1 0 5.152420 -1.174114 2.195108 46 1 0 3.063253 0.096649 -1.335590 47 1 0 7.280157 -0.445717 1.210632 48 1 0 5.209127 0.820657 -2.342289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754638 4.676620 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073538 3.504780 6.083719 2.957509 0.000000 6 N 2.560130 5.326194 8.705484 3.094977 4.809868 7 N 5.960933 4.641656 6.400625 2.825028 1.353436 8 N 7.158793 4.711073 5.976026 4.773517 2.188211 9 N 9.348244 12.812790 15.747514 9.485761 11.056041 10 C 3.851189 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108526 6.372227 2.392219 3.829887 12 C 3.662979 2.939980 6.368961 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117759 6.399137 2.823201 5.019435 15 C 1.745161 4.152021 7.838614 3.014779 4.311442 16 C 5.233938 1.352351 3.588283 3.734316 3.368673 17 C 6.250857 3.613670 3.610466 2.745884 3.614096 18 C 2.534430 6.246783 9.962524 4.363117 5.654922 19 C 6.542091 2.333259 2.343746 4.864580 4.394603 20 C 7.399408 4.108216 2.353794 4.133793 4.587296 21 C 5.942291 3.574210 5.813419 4.189628 1.340555 22 C 1.715644 6.006150 10.146342 5.111539 5.867024 23 C 7.497142 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621471 11.115300 5.148691 6.605114 25 C 7.097831 5.186413 6.301240 4.033403 2.089188 26 C 4.705953 8.723675 12.422353 6.530445 7.787345 27 C 4.968842 8.019922 11.038845 4.835156 6.607284 28 C 6.079920 9.991659 13.521006 7.446019 8.792771 29 C 6.287149 9.380934 12.255654 6.006921 7.762737 30 C 6.759634 10.287489 13.446230 7.222117 8.782572 31 C 8.190716 11.680288 14.706795 8.450444 10.020645 32 H 2.775465 2.361887 6.079355 3.304361 4.075890 33 H 3.335180 3.903874 7.419371 2.568205 2.075247 34 H 3.345013 2.316633 6.387179 3.352672 2.059612 35 H 4.387735 4.968397 6.946097 2.533525 5.201979 36 H 4.787811 3.928101 5.468438 3.115229 5.151569 37 H 3.827760 4.632087 7.092944 3.849693 5.928580 38 H 5.213106 4.584044 6.351264 0.972456 2.489187 39 H 6.457836 4.491646 4.493391 2.328317 3.849147 40 H 6.948553 2.570484 2.608282 5.836133 5.084401 41 H 8.352194 5.191126 2.597541 4.752723 5.393329 42 H 5.821936 3.149630 5.825210 4.845620 2.128084 43 H 2.452566 6.815097 11.105001 6.151117 6.682482 44 H 8.044081 6.188539 6.756343 4.634255 3.130033 45 H 4.439709 8.714468 12.666758 7.041162 8.080127 46 H 4.897777 7.386180 10.110491 3.881216 5.889460 47 H 6.780733 10.858194 14.517653 8.492898 9.729335 48 H 7.108160 9.844301 12.366011 6.147207 8.023749 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695657 12.765258 0.000000 10 C 3.202964 2.981005 4.424002 10.333084 0.000000 11 C 2.491290 4.471485 5.864495 10.045716 1.558402 12 C 3.549771 2.430094 3.603318 10.350764 1.548989 13 C 4.651897 3.361864 4.203084 11.779295 1.536036 14 C 3.034384 5.406957 6.926066 10.127366 2.553754 15 C 1.297330 4.929591 6.487174 8.869377 2.546891 16 C 5.509290 4.204489 4.387975 12.884822 2.574380 17 C 5.475415 3.645470 4.511217 12.166809 2.548321 18 C 1.379249 6.026479 7.801378 6.864872 4.410783 19 C 6.842167 5.098874 4.858600 14.183304 3.864265 20 C 6.814939 4.635697 4.969188 13.523122 3.842576 21 C 6.047942 2.199929 1.323503 12.298062 3.533849 22 C 2.314100 6.502044 7.984013 7.766372 4.791463 23 C 7.380464 5.253559 5.111391 14.448955 4.328487 24 C 2.458085 6.737577 8.668008 5.389379 5.515268 25 C 6.440152 1.321899 1.355336 11.800374 4.085012 26 C 3.735953 7.973065 9.819381 4.831778 6.818198 27 C 2.840962 6.460209 8.564332 4.832480 5.545683 28 C 4.873692 8.819358 10.745450 3.509287 7.911222 29 C 4.223578 7.473578 9.607451 3.509909 6.839736 30 C 5.069438 8.597618 10.649730 2.595194 7.921461 31 C 6.470616 9.728376 11.796129 1.159968 9.242882 32 H 3.327891 4.961263 5.978551 10.939911 2.140846 33 H 2.962038 2.720163 4.199037 9.365032 2.164533 34 H 3.988906 3.304957 3.917117 10.994535 2.197698 35 H 2.807878 5.334176 7.110253 9.346130 2.829652 36 H 4.068374 5.512139 6.830555 11.090782 2.771191 37 H 3.275118 6.411626 7.883626 10.194370 3.500348 38 H 3.768766 1.993185 4.083154 9.650562 1.934901 39 H 5.246343 3.541899 4.828589 11.462974 2.713067 40 H 7.577765 5.921282 5.385467 15.026326 4.725859 41 H 7.554437 5.219718 5.571446 13.929299 4.711314 42 H 6.373579 3.227732 2.152703 12.893979 3.924781 43 H 3.356631 7.350129 8.731308 7.731069 5.807643 44 H 7.161670 2.101098 2.150310 11.999274 4.923987 45 H 4.091000 8.429982 10.129656 5.633763 7.125676 46 H 2.471782 5.645178 7.815853 5.650269 4.742740 47 H 5.836450 9.800441 11.667046 3.491822 8.899247 48 H 4.855990 7.557904 9.746126 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393862 3.839510 4.492046 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410192 5.889777 4.293177 2.217647 19 C 4.448056 4.387811 2.448925 4.862406 5.831682 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829587 2.528447 3.456231 6.032831 5.413413 22 C 3.915481 4.550154 6.181598 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194215 6.529097 24 C 4.940782 5.521580 7.020511 5.352434 3.585841 25 C 5.612393 3.475025 4.082589 6.531208 6.171636 26 C 6.159978 6.701180 8.326039 6.588377 4.722532 27 C 5.225216 5.707782 7.007964 5.441382 4.126024 28 C 7.353711 7.814509 9.423602 7.673778 5.972426 29 C 6.586578 6.977961 8.276337 6.709227 5.510733 30 C 7.537883 7.935846 9.402859 7.727173 6.302620 31 C 8.918587 9.259376 10.704543 9.041165 7.719751 32 H 1.093397 2.820924 2.634698 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863497 4.224628 3.071140 35 H 2.167379 4.190733 3.542109 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224363 2.424009 2.714040 3.780125 3.754702 39 H 3.753458 3.880691 2.130288 3.631856 4.938103 40 H 5.161224 5.067867 3.424289 5.643462 6.474512 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987572 2.864245 3.752473 6.271986 5.568172 43 H 4.950374 5.420822 7.181147 5.813848 3.495997 44 H 6.467616 4.458131 4.880592 7.254555 7.021238 45 H 6.338684 6.919259 8.607017 6.861774 4.846118 46 H 4.581839 5.060440 6.146651 4.726475 3.725671 47 H 8.289200 8.740402 10.414997 8.629811 6.866147 48 H 7.053624 7.377362 8.512025 7.063615 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510823 4.147679 6.837615 4.230609 4.780773 22 C 6.655095 7.280235 1.367515 8.010436 8.550309 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769319 1.475714 9.253534 9.142174 25 C 4.683035 4.173644 7.310928 5.294662 4.836388 26 C 9.123619 9.133869 2.510061 10.488923 10.501125 27 C 8.072785 7.528456 2.483908 9.379335 8.906637 28 C 10.312722 10.122476 3.780504 11.670742 11.502620 29 C 9.391458 8.693904 3.763538 10.679802 10.060452 30 C 10.434106 9.927460 4.269714 11.758906 11.304755 31 C 11.781782 11.146804 5.704916 13.091574 12.513647 32 H 2.751932 3.850036 4.310124 3.981665 4.820206 33 H 4.138132 4.472480 3.618168 5.461287 5.724493 34 H 2.923811 4.160710 4.696609 4.203034 5.158418 35 H 4.565809 3.833891 4.109527 5.587757 4.990376 36 H 3.377851 3.005259 5.356391 4.164653 3.854490 37 H 4.558890 4.630793 4.321856 5.527159 5.584713 38 H 3.997517 2.873328 4.912445 5.045676 4.187597 39 H 3.350684 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409886 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411923 4.634027 7.088795 4.058831 5.147573 43 H 7.572313 8.317315 2.212293 8.917378 9.574531 44 H 5.567521 4.712713 8.037168 6.062590 5.266652 45 H 9.261731 9.535065 2.740362 10.627614 10.875140 46 H 7.295601 6.557489 2.672965 8.560006 7.927331 47 H 11.252219 11.157563 4.654904 12.617885 12.535420 48 H 9.716678 8.764543 4.630725 10.951189 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793625 8.843794 0.000000 24 C 7.841125 2.537993 9.783002 0.000000 25 C 2.091132 7.715561 5.337627 8.014531 0.000000 26 C 8.966701 3.031831 11.090276 1.400496 9.217615 27 C 7.909679 3.763458 9.720920 1.400251 7.721231 28 C 9.996818 4.411923 12.188687 2.421671 10.036213 29 C 9.057158 4.946488 10.951192 2.421943 8.676082 30 C 10.038542 5.208143 12.127065 2.794186 9.791630 31 C 11.270359 6.619395 13.398730 4.229412 10.871967 32 H 4.832635 4.221261 4.845958 5.693921 5.970423 33 H 3.239207 3.840989 6.110762 4.615208 3.884417 34 H 2.644658 4.517339 5.147158 5.954846 4.136157 35 H 6.343091 4.880192 5.736298 4.917812 6.513316 36 H 6.020113 5.791849 4.338279 6.412946 6.495574 37 H 6.910563 4.657287 5.956008 5.393513 7.551897 38 H 3.705137 5.655954 5.087982 5.587580 3.185214 39 H 4.597556 7.261053 3.369265 7.389154 4.185264 40 H 4.720479 8.515657 2.161347 9.973190 6.024597 41 H 5.585756 9.420153 2.144185 9.811628 5.310997 42 H 1.080328 6.933961 4.875630 8.211489 3.150494 43 H 7.625557 1.079879 9.813992 2.942753 8.520076 44 H 3.135364 8.552931 5.900863 8.604931 1.080400 45 H 9.182635 2.744861 11.344053 2.162149 9.658323 46 H 7.219954 4.025241 8.806462 2.146489 6.912427 47 H 10.897011 5.075216 13.184309 3.404368 10.998765 48 H 9.324463 5.884776 11.092369 3.404938 8.705382 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755548 4.825395 6.829794 6.063785 6.962667 34 H 7.021064 6.359799 8.228108 7.669742 8.514574 35 H 6.211733 4.761061 7.162927 5.941592 7.047786 36 H 7.669642 6.422051 8.738485 7.660643 8.735784 37 H 6.492810 5.654224 7.607136 6.900863 7.786333 38 H 6.947038 5.176134 7.788347 6.252199 7.487622 39 H 8.782181 6.970318 9.663047 8.043113 9.335720 40 H 11.150579 10.206546 12.381125 11.534264 12.557969 41 H 11.193362 9.448708 12.122123 10.523921 11.818890 42 H 9.268742 8.446116 10.381096 9.651255 10.555562 43 H 2.929750 4.299354 4.258228 5.300108 5.283167 44 H 9.811730 8.161117 10.523030 8.996828 10.151580 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276942 3.312133 0.000000 34 H 9.878813 2.593864 1.778320 0.000000 35 H 8.297135 3.058463 4.282392 4.730454 0.000000 36 H 10.023435 2.492838 4.743553 4.531050 1.775913 37 H 9.105248 2.474572 4.897820 4.856647 1.774434 38 H 8.654489 4.034882 2.571812 3.478965 3.480639 39 H 10.486108 4.305558 4.508530 4.617705 3.518804 40 H 13.917342 4.512083 6.141394 4.678339 6.463634 41 H 12.964240 5.796003 6.571737 6.158346 5.545978 42 H 11.835648 4.756170 3.632455 2.540780 6.741899 43 H 6.623137 5.156665 4.671488 5.291621 5.938294 44 H 11.136708 6.907492 4.774632 5.187816 7.120303 45 H 4.583693 6.828600 6.010734 7.074222 6.644185 46 H 4.597578 5.588902 4.280199 5.824771 3.959119 47 H 2.675653 8.947842 7.744577 9.086264 8.163124 48 H 2.675797 8.059322 6.514386 8.172795 6.186777 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815210 0.000000 39 H 3.149866 4.689404 2.394780 0.000000 40 H 4.973088 6.181363 6.023016 4.948314 0.000000 41 H 4.518754 6.285514 4.734759 2.494155 4.297952 42 H 6.246251 7.042845 4.522385 5.255264 4.317014 43 H 6.830496 5.623958 6.644437 8.318927 9.355291 44 H 7.183227 8.308083 3.709125 4.560075 6.823402 45 H 7.949831 6.655668 7.499273 9.293991 11.201519 46 H 5.630100 5.099289 4.217438 5.943341 9.439512 47 H 9.706602 8.493284 8.834688 10.723939 13.291024 48 H 7.930809 7.348390 6.307405 8.008324 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043221 0.000000 43 H 10.463361 7.604923 0.000000 44 H 5.541749 4.166382 9.360430 0.000000 45 H 11.636935 9.362743 2.295590 10.334147 0.000000 46 H 8.425469 7.825631 4.765777 7.322292 4.294798 47 H 13.175196 11.234698 4.715166 11.495805 2.454999 48 H 10.459456 10.012172 6.316040 8.902904 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0274238163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853037241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2392 902. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000548 -0.000003359 -0.000002228 2 9 0.000000373 -0.000002229 -0.000000346 3 9 -0.000000408 0.000001927 0.000000375 4 8 -0.000000322 0.000001649 0.000000551 5 7 -0.000000013 -0.000000839 0.000003459 6 7 -0.000000296 -0.000000469 -0.000001528 7 7 0.000000124 0.000000589 0.000003938 8 7 0.000000323 -0.000000912 0.000005510 9 7 -0.000000358 0.000001853 -0.000000504 10 6 -0.000000043 0.000000136 0.000000184 11 6 0.000000052 -0.000000390 -0.000001672 12 6 0.000000285 -0.000001365 0.000001390 13 6 -0.000000177 0.000000605 0.000000312 14 6 -0.000000267 0.000001166 -0.000002968 15 6 0.000000422 -0.000001100 -0.000001979 16 6 0.000000241 -0.000000488 -0.000000259 17 6 -0.000000368 0.000002340 0.000000591 18 6 0.000000074 -0.000001464 -0.000001762 19 6 -0.000000075 -0.000000185 -0.000000058 20 6 -0.000000405 0.000002802 0.000000576 21 6 0.000000349 -0.000001653 0.000004006 22 6 0.000000481 -0.000003210 -0.000001892 23 6 -0.000000185 0.000001487 0.000000525 24 6 0.000000196 -0.000000778 -0.000001492 25 6 -0.000000080 0.000000746 0.000005361 26 6 0.000000424 -0.000001678 -0.000001906 27 6 -0.000000150 0.000000936 -0.000000913 28 6 0.000000118 -0.000000982 -0.000001885 29 6 -0.000000081 0.000001571 -0.000000432 30 6 -0.000000127 0.000000587 -0.000000956 31 6 -0.000000352 0.000001312 -0.000000651 32 1 0.000000210 -0.000001385 -0.000002108 33 1 0.000000276 -0.000001418 0.000001566 34 1 0.000000441 -0.000002461 0.000001027 35 1 -0.000000435 0.000002093 -0.000002619 36 1 -0.000000352 0.000001687 -0.000002977 37 1 -0.000000199 0.000000672 -0.000004323 38 1 -0.000000200 0.000001743 0.000001842 39 1 -0.000000538 0.000003301 0.000000777 40 1 0.000000214 -0.000001155 -0.000000198 41 1 -0.000000695 0.000004096 0.000000880 42 1 0.000000564 -0.000002756 0.000003548 43 1 0.000000707 -0.000004248 -0.000002222 44 1 -0.000000136 0.000001577 0.000006373 45 1 0.000000442 -0.000003004 -0.000002500 46 1 -0.000000325 0.000001614 -0.000000423 47 1 0.000000226 -0.000001791 -0.000002056 48 1 -0.000000505 0.000002829 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000056 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= 7.73D-12 DEPred=-1.66D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00307 0.00337 0.00516 0.00617 Eigenvalues --- 0.00888 0.00947 0.01208 0.01444 0.01492 Eigenvalues --- 0.01739 0.01877 0.01958 0.02097 0.02105 Eigenvalues --- 0.02149 0.02162 0.02179 0.02195 0.02208 Eigenvalues --- 0.02212 0.02217 0.02227 0.02243 0.02255 Eigenvalues --- 0.02274 0.02285 0.02292 0.02331 0.02476 Eigenvalues --- 0.02514 0.02715 0.02849 0.03486 0.03927 Eigenvalues --- 0.04950 0.05221 0.05288 0.05565 0.05613 Eigenvalues --- 0.05695 0.06030 0.06474 0.06547 0.07100 Eigenvalues --- 0.07684 0.08238 0.08429 0.09308 0.12327 Eigenvalues --- 0.14364 0.15201 0.15496 0.15926 0.15979 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16027 0.16085 0.16160 0.16415 0.17112 Eigenvalues --- 0.17499 0.19571 0.20623 0.21936 0.22139 Eigenvalues --- 0.22779 0.22892 0.23276 0.23917 0.24066 Eigenvalues --- 0.24200 0.24715 0.24837 0.25007 0.25188 Eigenvalues --- 0.25367 0.25852 0.26111 0.26594 0.27345 Eigenvalues --- 0.28531 0.29184 0.29809 0.30502 0.31979 Eigenvalues --- 0.32328 0.32670 0.33654 0.34514 0.34529 Eigenvalues --- 0.34596 0.34666 0.34796 0.34920 0.35063 Eigenvalues --- 0.35426 0.35489 0.35549 0.35580 0.35643 Eigenvalues --- 0.35718 0.35791 0.36034 0.36060 0.36215 Eigenvalues --- 0.36462 0.40358 0.41492 0.42083 0.42624 Eigenvalues --- 0.42904 0.43531 0.44119 0.45794 0.46388 Eigenvalues --- 0.46615 0.46838 0.47525 0.47797 0.47859 Eigenvalues --- 0.47981 0.49171 0.49815 0.50155 0.52034 Eigenvalues --- 0.52460 0.53552 0.55116 0.56425 0.61270 Eigenvalues --- 0.64379 0.65542 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.51040856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87934493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 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0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 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-2.97184 D47 1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20420 D48 -3.07063 -0.00000 0.00000 -0.00001 -0.00001 -3.07064 D49 0.06471 -0.00000 0.00000 -0.00001 -0.00001 0.06470 D50 1.14976 -0.00000 0.00000 -0.00001 -0.00001 1.14976 D51 -1.99808 -0.00000 0.00000 -0.00001 -0.00001 -1.99808 D52 -0.96892 -0.00000 0.00000 -0.00001 -0.00001 -0.96892 D53 2.16643 -0.00000 0.00000 -0.00001 -0.00001 2.16642 D54 1.11855 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 -0.00000 -3.12403 D61 1.05684 -0.00000 0.00000 -0.00000 -0.00000 1.05684 D62 -1.03097 -0.00000 0.00000 -0.00000 -0.00000 -1.03097 D63 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 D64 -1.22183 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.199766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702618 2.596032 2 9 0 -3.549744 -0.996934 1.767325 3 9 0 -6.992063 -0.956249 -1.398044 4 8 0 -0.814855 0.235608 -1.266418 5 7 0 -2.118002 2.018924 0.700419 6 7 0 1.555447 -1.053175 0.250010 7 7 0 -1.848167 2.725564 -0.421917 8 7 0 -3.657573 3.572031 0.623980 9 7 0 8.632067 0.992241 -1.669904 10 6 0 -1.513919 -0.222732 -0.135133 11 6 0 -0.878888 -1.581455 0.288218 12 6 0 -1.366043 0.817231 1.003277 13 6 0 -2.998719 -0.432971 -0.467661 14 6 0 -0.818768 -2.562047 -0.887481 15 6 0 0.489170 -1.409246 0.897568 16 6 0 -3.943089 -0.804526 0.487828 17 6 0 -3.470888 -0.248758 -1.767166 18 6 0 2.658564 -0.984788 1.075107 19 6 0 -5.286272 -0.986595 0.208973 20 6 0 -4.810125 -0.420905 -2.100111 21 6 0 -3.202430 2.529625 1.300658 22 6 0 2.416985 -1.301263 2.383380 23 6 0 -5.695600 -0.786911 -1.100040 24 6 0 3.953521 -0.574080 0.498793 25 6 0 -2.798466 3.644448 -0.421787 26 6 0 5.151765 -0.726328 1.207610 27 6 0 3.989668 -0.017006 -0.785366 28 6 0 6.357028 -0.323124 0.655844 29 6 0 5.189572 0.387697 -1.348630 30 6 0 6.378886 0.237058 -0.626878 31 6 0 7.624969 0.654437 -1.203892 32 1 0 -1.530680 -1.998292 1.060831 33 1 0 -0.311727 1.081043 1.105879 34 1 0 -1.733459 0.429167 1.952140 35 1 0 -0.159699 -2.178707 -1.667182 36 1 0 -1.814752 -2.714478 -1.309954 37 1 0 -0.436468 -3.527455 -0.547856 38 1 0 -1.011848 1.182606 -1.366714 39 1 0 -2.757866 0.030850 -2.532845 40 1 0 -5.983275 -1.271833 0.986467 41 1 0 -5.164102 -0.275475 -3.113365 42 1 0 -3.611568 2.120399 2.212935 43 1 0 3.101846 -1.308132 3.218279 44 1 0 -2.866360 4.390513 -1.200274 45 1 0 5.152432 -1.174161 2.195083 46 1 0 3.063247 0.096698 -1.335569 47 1 0 7.280170 -0.445774 1.210599 48 1 0 5.209120 0.820696 -2.342276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073543 3.504792 6.083722 2.957508 0.000000 6 N 2.560131 5.326197 8.705481 3.094971 4.809874 7 N 5.960931 4.641674 6.400644 2.825030 1.353436 8 N 7.158803 4.711084 5.976013 4.773507 2.188211 9 N 9.348244 12.812801 15.747507 9.485759 11.056061 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662984 2.939985 6.368962 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855147 14 C 3.920979 4.117742 6.399127 2.823205 5.019435 15 C 1.745161 4.152023 7.838615 3.014774 4.311445 16 C 5.233947 1.352351 3.588283 3.734316 3.368681 17 C 6.250862 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246791 9.962525 4.363112 5.654933 19 C 6.542101 2.333259 2.343746 4.864580 4.394610 20 C 7.399415 4.108215 2.353794 4.133792 4.587293 21 C 5.942306 3.574216 5.813401 4.189619 1.340555 22 C 1.715644 6.006162 10.146348 5.111535 5.867035 23 C 7.497151 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621480 11.115298 5.148686 6.605128 25 C 7.097833 5.186430 6.301249 4.033398 2.089188 26 C 4.705954 8.723690 12.422353 6.530443 7.787372 27 C 4.968841 8.019926 11.038839 4.835149 6.607284 28 C 6.079921 9.991673 13.521004 7.446018 8.792799 29 C 6.287149 9.380939 12.255647 6.006915 7.762741 30 C 6.759633 10.287499 13.446225 7.222114 8.782589 31 C 8.190716 11.680298 14.706789 8.450441 10.020664 32 H 2.775465 2.361878 6.079360 3.304361 4.075888 33 H 3.335178 3.903877 7.419372 2.568207 2.075246 34 H 3.345026 2.316638 6.387177 3.352673 2.059613 35 H 4.387735 4.968383 6.946081 2.533527 5.201979 36 H 4.787809 3.928078 5.468425 3.115237 5.151568 37 H 3.827757 4.632071 7.092936 3.849695 5.928580 38 H 5.213098 4.584050 6.351273 0.972456 2.489185 39 H 6.457839 4.491645 4.493391 2.328316 3.849138 40 H 6.948564 2.570483 2.608283 5.836133 5.084411 41 H 8.352200 5.191126 2.597541 4.752723 5.393324 42 H 5.821958 3.149628 5.825176 4.845610 2.128084 43 H 2.452566 6.815112 11.105011 6.151113 6.682494 44 H 8.044080 6.188557 6.756360 4.634251 3.130034 45 H 4.439710 8.714485 12.666760 7.041161 8.080162 46 H 4.897775 7.386178 10.110483 3.881205 5.889443 47 H 6.780734 10.858211 14.517652 8.492898 9.729370 48 H 7.108159 9.844303 12.366001 6.147200 8.023744 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612382 10.695662 12.765284 0.000000 10 C 3.202964 2.981010 4.423995 10.333088 0.000000 11 C 2.491290 4.471488 5.864490 10.045716 1.558402 12 C 3.549780 2.430093 3.603318 10.350784 1.548989 13 C 4.651895 3.361876 4.203072 11.779295 1.536036 14 C 3.034383 5.406963 6.926056 10.127361 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509291 4.204507 4.387974 12.884826 2.574380 17 C 5.475412 3.645479 4.511193 12.166802 2.548321 18 C 1.379250 6.026477 7.801392 6.864872 4.410785 19 C 6.842166 5.098894 4.858597 14.183305 3.864265 20 C 6.814935 4.635709 4.969163 13.523113 3.842575 21 C 6.047951 2.199929 1.323503 12.298094 3.533841 22 C 2.314101 6.502042 7.984030 7.766372 4.791465 23 C 7.380461 5.253577 5.111377 14.448950 4.328487 24 C 2.458086 6.737577 8.668025 5.389379 5.515270 25 C 6.440150 1.321899 1.355337 11.800385 4.085011 26 C 3.735951 7.973078 9.819418 4.831777 6.818204 27 C 2.840965 6.460194 8.564330 4.832479 5.545683 28 C 4.873691 8.819371 10.745487 3.509287 7.911228 29 C 4.223580 7.473566 9.607454 3.509909 6.839737 30 C 5.069438 8.597620 10.649752 2.595193 7.921464 31 C 6.470616 9.728379 11.796154 1.159968 9.242886 32 H 3.327891 4.961266 5.978546 10.939910 2.140846 33 H 2.962049 2.720157 4.199040 9.365058 2.164534 34 H 3.988920 3.304957 3.917119 10.994561 2.197698 35 H 2.807877 5.334181 7.110242 9.346126 2.829651 36 H 4.068373 5.512149 6.830541 11.090779 2.771192 37 H 3.275115 6.411630 7.883617 10.194360 3.500348 38 H 3.768755 1.993186 4.083146 9.650557 1.934902 39 H 5.246338 3.541900 4.828559 11.462963 2.713067 40 H 7.577764 5.921305 5.385472 15.026329 4.725859 41 H 7.554432 5.219728 5.571416 13.929285 4.711314 42 H 6.373593 3.227732 2.152703 12.894021 3.924770 43 H 3.356632 7.350126 8.731330 7.731068 5.807646 44 H 7.161665 2.101098 2.150310 11.999277 4.923987 45 H 4.090996 8.430002 10.129704 5.633763 7.125683 46 H 2.471787 5.645147 7.815830 5.650269 4.742734 47 H 5.836447 9.800460 11.667095 3.491821 8.899255 48 H 4.855993 7.557883 9.746116 3.492575 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839497 4.492048 17 C 3.566391 3.638964 1.394844 3.627519 4.912189 18 C 3.672707 4.410204 5.889778 4.293174 2.217647 19 C 4.448053 4.387813 2.448925 4.862392 5.831683 20 C 4.744008 4.798510 2.438489 4.688911 6.168097 21 C 4.829582 2.528447 3.456216 6.032821 5.413418 22 C 3.915481 4.550165 6.181603 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194206 6.529098 24 C 4.940782 5.521595 7.020512 5.352431 3.585841 25 C 5.612392 3.475025 4.082591 6.531206 6.171634 26 C 6.159976 6.701205 8.326042 6.588364 4.722531 27 C 5.225219 5.707788 7.007961 5.441390 4.126026 28 C 7.353708 7.814535 9.423605 7.673766 5.972425 29 C 6.586580 6.977970 8.276335 6.709233 5.510735 30 C 7.537883 7.935864 9.402860 7.727169 6.302620 31 C 8.918587 9.259395 10.704543 9.041161 7.719751 32 H 1.093397 2.820920 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224626 3.071149 35 H 2.167379 4.190735 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726328 38 H 3.224362 2.424007 2.714046 3.780129 3.754694 39 H 3.753463 3.880686 2.130288 3.631865 4.938103 40 H 5.161220 5.067870 3.424289 5.643445 6.474514 41 H 5.624892 5.706662 3.422490 5.391187 7.023710 42 H 4.987564 2.864245 3.752450 6.271970 5.568180 43 H 4.950374 5.420834 7.181153 5.813845 3.495998 44 H 6.467615 4.458131 4.880598 7.254555 7.021234 45 H 6.338678 6.919289 8.607022 6.861754 4.846114 46 H 4.581845 5.060433 6.146645 4.726495 3.725674 47 H 8.289196 8.740433 10.415002 8.629795 6.866145 48 H 7.053628 7.377365 8.512020 7.063627 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796355 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147654 6.837634 4.230600 4.780747 22 C 6.655103 7.280237 1.367515 8.010445 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384980 24 C 7.899980 7.769315 1.475714 9.253537 9.142169 25 C 4.683047 4.173638 7.310930 5.294676 4.836386 26 C 9.123627 9.133867 2.510061 10.488929 10.501122 27 C 8.072784 7.528449 2.483908 9.379333 8.906629 28 C 10.312730 10.122473 3.780505 11.670747 11.502616 29 C 9.391458 8.693896 3.763538 10.679800 10.060443 30 C 10.434110 9.927454 4.269714 11.758907 11.304747 31 C 11.781785 11.146797 5.704916 13.091575 12.513638 32 H 2.751931 3.850044 4.310124 3.981666 4.820214 33 H 4.138134 4.472478 3.618181 5.461288 5.724492 34 H 2.923812 4.160707 4.696629 4.203034 5.158414 35 H 4.565795 3.833885 4.109525 5.587741 4.990366 36 H 3.377833 3.005263 5.356389 4.164633 3.854489 37 H 4.558878 4.630796 4.321850 5.527147 5.584713 38 H 3.997524 2.873334 4.912435 5.045685 4.187604 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411904 4.633994 7.088823 4.058806 5.147536 43 H 7.572324 8.317318 2.212293 8.917389 9.574536 44 H 5.567537 4.712713 8.037165 6.062610 5.266656 45 H 9.261741 9.535064 2.740362 10.627623 10.875138 46 H 7.295597 6.557480 2.672965 8.560000 7.927321 47 H 11.252228 11.157560 4.654904 12.617892 12.535416 48 H 9.716675 8.764533 4.630725 10.951184 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886640 0.000000 23 C 4.793606 8.843800 0.000000 24 C 7.841148 2.537993 9.783000 0.000000 25 C 2.091132 7.715565 5.337635 8.014535 0.000000 26 C 8.966742 3.031833 11.090277 1.400496 9.217635 27 C 7.909684 3.763456 9.720915 1.400251 7.721218 28 C 9.996860 4.411925 12.188686 2.421671 10.036235 29 C 9.057168 4.946487 10.951186 2.421943 8.676072 30 C 10.038570 5.208143 12.127061 2.794186 9.791638 31 C 11.270390 6.619395 13.398725 4.229411 10.871976 32 H 4.832628 4.221261 4.845963 5.693921 5.970423 33 H 3.239212 3.840997 6.110763 4.615227 3.884415 34 H 2.644660 4.517359 5.147156 5.954868 4.136158 35 H 6.343081 4.880191 5.736283 4.917810 6.513312 36 H 6.020097 5.791847 4.338267 6.412944 6.495574 37 H 6.910555 4.657281 5.956001 5.393506 7.551895 38 H 3.705130 5.655944 5.087991 5.587571 3.185209 39 H 4.597528 7.261052 3.369265 7.389147 4.185248 40 H 4.720476 8.515668 2.161347 9.973195 6.024616 41 H 5.585727 9.420155 2.144185 9.811621 5.310990 42 H 1.080328 6.933994 4.875596 8.211521 3.150495 43 H 7.625585 1.079879 9.814000 2.942752 8.520083 44 H 3.135364 8.552931 5.900878 8.604928 1.080400 45 H 9.182687 2.744865 11.344055 2.162148 9.658353 46 H 7.219940 4.025237 8.806454 2.146489 6.912395 47 H 10.897064 5.075219 13.184310 3.404368 10.998796 48 H 9.324462 5.884773 11.092361 3.404938 8.705360 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755578 4.825403 6.829825 6.063797 6.962691 34 H 7.021097 6.359810 8.228141 7.669756 8.514598 35 H 6.211722 4.761071 7.162917 5.941600 7.047784 36 H 7.669631 6.422059 8.738474 7.660650 8.735781 37 H 6.492790 5.654232 7.607117 6.900869 7.786325 38 H 6.947035 5.176118 7.788344 6.252185 7.487614 39 H 8.782175 6.970308 9.663040 8.043101 9.335710 40 H 11.150588 10.206546 12.381133 11.534264 12.557973 41 H 11.193356 9.448698 12.122114 10.523909 11.818879 42 H 9.268794 8.446129 10.381149 9.651273 10.555600 43 H 2.929753 4.299350 4.258231 5.300104 5.283166 44 H 9.811743 8.161097 10.523044 8.996811 10.151579 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276967 3.312127 0.000000 34 H 9.878839 2.593860 1.778320 0.000000 35 H 8.297132 3.058463 4.282400 4.730456 0.000000 36 H 10.023432 2.492837 4.743555 4.531045 1.775912 37 H 9.105239 2.474573 4.897821 4.856647 1.774434 38 H 8.654483 4.034882 2.571809 3.478963 3.480641 39 H 10.486098 4.305567 4.508527 4.617701 3.518805 40 H 13.917346 4.512081 6.141396 4.678340 6.463615 41 H 12.964227 5.796012 6.571735 6.158341 5.545970 42 H 11.835689 4.756160 3.632463 2.540783 6.741885 43 H 6.623135 5.156666 4.671496 5.291643 5.938292 44 H 11.136709 6.907493 4.774629 5.187817 7.120300 45 H 4.583693 6.828595 6.010769 7.074261 6.644166 46 H 4.597578 5.588907 4.280193 5.824770 3.959143 47 H 2.675653 8.947839 7.744613 9.086303 8.163108 48 H 2.675796 8.059326 6.514392 8.172803 6.186792 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149882 4.689414 2.394783 0.000000 40 H 4.973063 6.181347 6.023025 4.948314 0.000000 41 H 4.518758 6.285517 4.734766 2.494155 4.297952 42 H 6.246225 7.042831 4.522376 5.255231 4.316996 43 H 6.830493 5.623952 6.644428 8.318926 9.355305 44 H 7.183231 8.308083 3.709122 4.560063 6.823427 45 H 7.949812 6.655638 7.499273 9.293986 11.201530 46 H 5.630120 5.099312 4.217412 5.943329 9.439507 47 H 9.706586 8.493257 8.834688 10.723932 13.291034 48 H 7.930822 7.348403 6.307388 8.008311 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043181 0.000000 43 H 10.463364 7.604964 0.000000 44 H 5.541749 4.166383 9.360430 0.000000 45 H 11.636930 9.362807 2.295601 10.334171 0.000000 46 H 8.425458 7.825625 4.765771 7.322253 4.294798 47 H 13.175187 11.234762 4.715170 11.495828 2.455000 48 H 10.459441 10.012178 6.316035 8.902873 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270877260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849676158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 379. 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 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000448 -0.000003384 -0.000002300 2 9 0.000000371 -0.000002194 -0.000000377 3 9 -0.000000266 0.000001956 0.000000443 4 8 -0.000000252 0.000001615 0.000000630 5 7 0.000000147 -0.000000915 0.000002893 6 7 0.000000216 -0.000000381 -0.000001482 7 7 -0.000000095 0.000000540 0.000003683 8 7 0.000000343 -0.000000781 0.000005547 9 7 -0.000000317 0.000001930 -0.000000503 10 6 0.000000073 0.000000161 0.000000166 11 6 0.000000014 -0.000000304 -0.000001766 12 6 0.000000358 -0.000001391 0.000001438 13 6 0.000000000 0.000000737 0.000000091 14 6 -0.000000237 0.000001059 -0.000003051 15 6 0.000000077 -0.000001279 -0.000001681 16 6 0.000000055 -0.000000618 0.000000292 17 6 -0.000000502 0.000002358 0.000000384 18 6 0.000000348 -0.000001439 -0.000001701 19 6 -0.000000094 -0.000000141 -0.000000091 20 6 -0.000000494 0.000002744 0.000000703 21 6 0.000000237 -0.000001338 0.000004242 22 6 0.000000548 -0.000003137 -0.000002216 23 6 -0.000000206 0.000001560 0.000000248 24 6 0.000000100 -0.000000817 -0.000001443 25 6 0.000000125 0.000000392 0.000005609 26 6 0.000000137 -0.000001690 -0.000002015 27 6 -0.000000187 0.000000849 -0.000000745 28 6 0.000000033 -0.000000999 -0.000001652 29 6 -0.000000229 0.000001470 -0.000000466 30 6 0.000000036 0.000000719 -0.000001129 31 6 -0.000000387 0.000001228 -0.000000633 32 1 0.000000158 -0.000001347 -0.000002072 33 1 0.000000306 -0.000001426 0.000001592 34 1 0.000000382 -0.000002524 0.000001080 35 1 -0.000000404 0.000002123 -0.000002636 36 1 -0.000000358 0.000001685 -0.000002970 37 1 -0.000000197 0.000000687 -0.000004324 38 1 -0.000000309 0.000001793 0.000001879 39 1 -0.000000539 0.000003252 0.000000752 40 1 0.000000208 -0.000001131 -0.000000191 41 1 -0.000000660 0.000004083 0.000000927 42 1 0.000000515 -0.000002767 0.000003684 43 1 0.000000679 -0.000004210 -0.000002265 44 1 -0.000000161 0.000001559 0.000006373 45 1 0.000000452 -0.000002936 -0.000002476 46 1 -0.000000265 0.000001551 -0.000000459 47 1 0.000000281 -0.000001720 -0.000002001 48 1 -0.000000490 0.000002818 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001753 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 0.000000104 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= 6.37D-12 DEPred=-1.20D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00308 0.00379 0.00519 0.00646 Eigenvalues --- 0.00880 0.00972 0.01185 0.01460 0.01521 Eigenvalues --- 0.01740 0.01875 0.01966 0.02099 0.02104 Eigenvalues --- 0.02149 0.02163 0.02178 0.02198 0.02208 Eigenvalues --- 0.02213 0.02217 0.02233 0.02247 0.02259 Eigenvalues --- 0.02271 0.02285 0.02291 0.02328 0.02473 Eigenvalues --- 0.02512 0.02714 0.02937 0.03404 0.03951 Eigenvalues --- 0.04965 0.05189 0.05279 0.05570 0.05615 Eigenvalues --- 0.05694 0.06010 0.06465 0.06516 0.06963 Eigenvalues --- 0.07754 0.08329 0.08501 0.09307 0.12307 Eigenvalues --- 0.14601 0.15273 0.15622 0.15931 0.15966 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16086 0.16154 0.16428 0.17087 Eigenvalues --- 0.17769 0.19639 0.19848 0.21985 0.22167 Eigenvalues --- 0.22854 0.23018 0.23334 0.23933 0.24069 Eigenvalues --- 0.24301 0.24791 0.24862 0.24991 0.25152 Eigenvalues --- 0.25467 0.25860 0.26132 0.26685 0.27351 Eigenvalues --- 0.28549 0.29148 0.29769 0.30774 0.32052 Eigenvalues --- 0.32457 0.32739 0.33576 0.34517 0.34533 Eigenvalues --- 0.34606 0.34651 0.34743 0.34915 0.35114 Eigenvalues --- 0.35456 0.35489 0.35560 0.35593 0.35655 Eigenvalues --- 0.35733 0.35798 0.36049 0.36077 0.36249 Eigenvalues --- 0.36355 0.40308 0.41433 0.42105 0.42631 Eigenvalues --- 0.42903 0.43567 0.44412 0.45933 0.46448 Eigenvalues --- 0.46565 0.46820 0.47527 0.47807 0.47921 Eigenvalues --- 0.48079 0.49227 0.50035 0.50209 0.52036 Eigenvalues --- 0.52508 0.53588 0.55059 0.56438 0.61226 Eigenvalues --- 0.64371 0.65223 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.28346837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22048 0.77952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 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2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 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0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92651 -0.00000 -0.00002 -0.00000 -0.00002 -2.92653 D90 0.21672 -0.00000 -0.00002 -0.00001 -0.00002 0.21670 D91 0.22981 -0.00000 -0.00002 -0.00001 -0.00003 0.22979 D92 -2.91014 -0.00000 -0.00002 -0.00001 -0.00002 -2.91017 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 -0.00000 0.00000 -3.13059 D102 0.02417 0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 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=-3.431707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702621 2.596027 2 9 0 -3.549742 -0.996936 1.767323 3 9 0 -6.992066 -0.956242 -1.398041 4 8 0 -0.814856 0.235610 -1.266421 5 7 0 -2.118001 2.018920 0.700422 6 7 0 1.555447 -1.053179 0.250007 7 7 0 -1.848172 2.725561 -0.421915 8 7 0 -3.657565 3.572035 0.623999 9 7 0 8.632068 0.992243 -1.669901 10 6 0 -1.513919 -0.222733 -0.135136 11 6 0 -0.878888 -1.581457 0.288210 12 6 0 -1.366042 0.817227 1.003275 13 6 0 -2.998720 -0.432971 -0.467663 14 6 0 -0.818768 -2.562046 -0.887492 15 6 0 0.489169 -1.409250 0.897563 16 6 0 -3.943089 -0.804526 0.487827 17 6 0 -3.470891 -0.248756 -1.767167 18 6 0 2.658564 -0.984790 1.075105 19 6 0 -5.286273 -0.986593 0.208974 20 6 0 -4.810128 -0.420900 -2.100111 21 6 0 -3.202421 2.529626 1.300672 22 6 0 2.416982 -1.301265 2.383378 23 6 0 -5.695602 -0.786906 -1.100039 24 6 0 3.953521 -0.574081 0.498792 25 6 0 -2.798467 3.644449 -0.421776 26 6 0 5.151760 -0.726301 1.207623 27 6 0 3.989673 -0.017035 -0.785379 28 6 0 6.357024 -0.323097 0.655858 29 6 0 5.189577 0.387668 -1.348642 30 6 0 6.378887 0.237058 -0.626876 31 6 0 7.624970 0.654437 -1.203889 32 1 0 -1.530680 -1.998297 1.060822 33 1 0 -0.311725 1.081039 1.105877 34 1 0 -1.733456 0.429160 1.952138 35 1 0 -0.159698 -2.178703 -1.667191 36 1 0 -1.814751 -2.714476 -1.309965 37 1 0 -0.436468 -3.527455 -0.547869 38 1 0 -1.011851 1.182607 -1.366715 39 1 0 -2.757869 0.030853 -2.532847 40 1 0 -5.983275 -1.271830 0.986468 41 1 0 -5.164106 -0.275469 -3.113363 42 1 0 -3.611554 2.120402 2.212951 43 1 0 3.101841 -1.308135 3.218278 44 1 0 -2.866365 4.390515 -1.200261 45 1 0 5.152424 -1.174111 2.195106 46 1 0 3.063255 0.096648 -1.335592 47 1 0 7.280162 -0.445724 1.210624 48 1 0 5.209129 0.820646 -2.342297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073538 3.504790 6.083720 2.957508 0.000000 6 N 2.560130 5.326197 8.705483 3.094974 4.809874 7 N 5.960928 4.641669 6.400636 2.825029 1.353436 8 N 7.158796 4.711085 5.976022 4.773512 2.188211 9 N 9.348244 12.812800 15.747510 9.485761 11.056061 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662979 2.939984 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117746 6.399131 2.823204 5.019435 15 C 1.745161 4.152023 7.838616 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368678 17 C 6.250860 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246789 9.962525 4.363114 5.654930 19 C 6.542097 2.333259 2.343746 4.864580 4.394608 20 C 7.399413 4.108216 2.353794 4.133792 4.587292 21 C 5.942297 3.574219 5.813411 4.189624 1.340555 22 C 1.715644 6.006158 10.146346 5.111535 5.867030 23 C 7.497148 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621478 11.115300 5.148689 6.605126 25 C 7.097829 5.186427 6.301248 4.033401 2.089188 26 C 4.705953 8.723684 12.422354 6.530443 7.787357 27 C 4.968843 8.019930 11.038842 4.835155 6.607299 28 C 6.079921 9.991668 13.521005 7.446017 8.792786 29 C 6.287150 9.380942 12.255650 6.006921 7.762754 30 C 6.759634 10.287498 13.446228 7.222116 8.782589 31 C 8.190716 11.680297 14.706792 8.450443 10.020664 32 H 2.775465 2.361880 6.079360 3.304361 4.075889 33 H 3.335175 3.903876 7.419371 2.568207 2.075246 34 H 3.345019 2.316636 6.387176 3.352672 2.059612 35 H 4.387737 4.968386 6.946086 2.533526 5.201979 36 H 4.787810 3.928084 5.468430 3.115236 5.151568 37 H 3.827761 4.632075 7.092940 3.849695 5.928580 38 H 5.213098 4.584049 6.351270 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328316 3.849139 40 H 6.948560 2.570483 2.608283 5.836133 5.084408 41 H 8.352198 5.191126 2.597541 4.752723 5.393323 42 H 5.821948 3.149635 5.825193 4.845616 2.128084 43 H 2.452566 6.815107 11.105008 6.151113 6.682488 44 H 8.044077 6.188553 6.756355 4.634253 3.130033 45 H 4.439709 8.714476 12.666760 7.041159 8.080137 46 H 4.897777 7.386186 10.110487 3.881216 5.889473 47 H 6.780733 10.858203 14.517653 8.492896 9.729350 48 H 7.108160 9.844308 12.366006 6.147208 8.023767 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695667 12.765281 0.000000 10 C 3.202965 2.981008 4.424000 10.333089 0.000000 11 C 2.491290 4.471487 5.864494 10.045716 1.558402 12 C 3.549779 2.430094 3.603318 10.350783 1.548989 13 C 4.651897 3.361871 4.203080 11.779297 1.536036 14 C 3.034383 5.406961 6.926062 10.127360 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509291 4.204500 4.387979 12.884826 2.574380 17 C 5.475414 3.645474 4.511205 12.166805 2.548321 18 C 1.379250 6.026478 7.801387 6.864872 4.410785 19 C 6.842167 5.098886 4.858603 14.183306 3.864265 20 C 6.814937 4.635702 4.969175 13.523116 3.842575 21 C 6.047950 2.199929 1.323503 12.298089 3.533846 22 C 2.314101 6.502041 7.984021 7.766373 4.791464 23 C 7.380463 5.253569 5.111386 14.448953 4.328487 24 C 2.458086 6.737579 8.668021 5.389379 5.515270 25 C 6.440153 1.321899 1.355336 11.800388 4.085012 26 C 3.735953 7.973067 9.819396 4.831778 6.818201 27 C 2.840963 6.460214 8.564346 4.832479 5.545687 28 C 4.873692 8.819362 10.745467 3.509287 7.911226 29 C 4.223579 7.473586 9.607468 3.509909 6.839741 30 C 5.069438 8.597625 10.649748 2.595193 7.921465 31 C 6.470616 9.728384 11.796150 1.159968 9.242887 32 H 3.327890 4.961264 5.978550 10.939910 2.140846 33 H 2.962048 2.720160 4.199038 9.365055 2.164534 34 H 3.988918 3.304957 3.917118 10.994558 2.197698 35 H 2.807877 5.334179 7.110248 9.346125 2.829651 36 H 4.068373 5.512146 6.830550 11.090778 2.771192 37 H 3.275114 6.411628 7.883623 10.194359 3.500348 38 H 3.768760 1.993185 4.083150 9.650561 1.934901 39 H 5.246341 3.541897 4.828571 11.462966 2.713067 40 H 7.577765 5.921297 5.385475 15.026330 4.725859 41 H 7.554435 5.219721 5.571430 13.929289 4.711314 42 H 6.373591 3.227732 2.152703 12.894012 3.924776 43 H 3.356631 7.350125 8.731319 7.731070 5.807644 44 H 7.161669 2.101098 2.150310 11.999282 4.923988 45 H 4.091000 8.429982 10.129669 5.633763 7.125678 46 H 2.471782 5.645184 7.815864 5.650268 4.742744 47 H 5.836450 9.800445 11.667065 3.491822 8.899250 48 H 4.855990 7.557914 9.746144 3.492574 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839500 4.492047 17 C 3.566391 3.638964 1.394844 3.627519 4.912190 18 C 3.672707 4.410201 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862396 5.831683 20 C 4.744009 4.798509 2.438489 4.688913 6.168098 21 C 4.829585 2.528447 3.456225 6.032827 5.413417 22 C 3.915481 4.550160 6.181601 4.770559 2.436343 23 C 5.075360 5.073683 2.792551 5.194209 6.529098 24 C 4.940782 5.521593 7.020512 5.352432 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171635 26 C 6.159978 6.701193 8.326041 6.588374 4.722532 27 C 5.225217 5.707798 7.007965 5.441379 4.126024 28 C 7.353710 7.814524 9.423604 7.673774 5.972426 29 C 6.586578 6.977978 8.276339 6.709224 5.510734 30 C 7.537883 7.935863 9.402861 7.727169 6.302620 31 C 8.918586 9.259394 10.704544 9.041160 7.719751 32 H 1.093397 2.820921 2.634702 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754696 39 H 3.753462 3.880687 2.130288 3.631864 4.938103 40 H 5.161221 5.067868 3.424289 5.643450 6.474514 41 H 5.624892 5.706662 3.422490 5.391188 7.023711 42 H 4.987569 2.864246 3.752462 6.271979 5.568179 43 H 4.950374 5.420828 7.181150 5.813847 3.495998 44 H 6.467617 4.458131 4.880598 7.254556 7.021236 45 H 6.338684 6.919269 8.607019 6.861771 4.846118 46 H 4.581840 5.060455 6.146652 4.726473 3.725671 47 H 8.289200 8.740416 10.415000 8.629807 6.866147 48 H 7.053624 7.377380 8.512026 7.063611 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383854 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147665 6.837627 4.230608 4.780758 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899979 7.769317 1.475714 9.253537 9.142171 25 C 4.683046 4.173640 7.310930 5.294674 4.836388 26 C 9.123624 9.133867 2.510062 10.488927 10.501123 27 C 8.072788 7.528453 2.483908 9.379336 8.906633 28 C 10.312727 10.122474 3.780505 11.670745 11.502617 29 C 9.391461 8.693900 3.763538 10.679803 10.060447 30 C 10.434110 9.927457 4.269714 11.758908 11.304750 31 C 11.781786 11.146801 5.704917 13.091576 12.513641 32 H 2.751932 3.850043 4.310124 3.981666 4.820213 33 H 4.138133 4.472478 3.618178 5.461288 5.724491 34 H 2.923811 4.160707 4.696624 4.203033 5.158414 35 H 4.565799 3.833887 4.109527 5.587745 4.990370 36 H 3.377838 3.005263 5.356390 4.164639 3.854491 37 H 4.558882 4.630797 4.321852 5.527151 5.584715 38 H 3.997522 2.873332 4.912437 5.045682 4.187602 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411916 4.634009 7.088814 4.058821 5.147553 43 H 7.572320 8.317316 2.212293 8.917385 9.574534 44 H 5.567534 4.712713 8.037166 6.062606 5.266655 45 H 9.261736 9.535064 2.740363 10.627619 10.875139 46 H 7.295603 6.557485 2.672965 8.560006 7.927326 47 H 11.252224 11.157561 4.654904 12.617889 12.535417 48 H 9.716680 8.764538 4.630725 10.951190 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793616 8.843798 0.000000 24 C 7.841142 2.537994 9.783002 0.000000 25 C 2.091132 7.715561 5.337634 8.014536 0.000000 26 C 8.966720 3.031831 11.090277 1.400496 9.217620 27 C 7.909697 3.763459 9.720918 1.400251 7.721238 28 C 9.996840 4.411924 12.188687 2.421671 10.036221 29 C 9.057179 4.946489 10.951190 2.421943 8.676091 30 C 10.038565 5.208144 12.127063 2.794186 9.791640 31 C 11.270384 6.619396 13.398727 4.229412 10.871979 32 H 4.832633 4.221261 4.845963 5.693920 5.970424 33 H 3.239209 3.840992 6.110762 4.615224 3.884415 34 H 2.644659 4.517352 5.147155 5.954864 4.136157 35 H 6.343087 4.880193 5.736288 4.917811 6.513314 36 H 6.020105 5.791848 4.338271 6.412944 6.495576 37 H 6.910560 4.657285 5.956005 5.393507 7.551897 38 H 3.705134 5.655945 5.087988 5.587575 3.185211 39 H 4.597539 7.261052 3.369265 7.389149 4.185253 40 H 4.720482 8.515664 2.161347 9.973194 6.024612 41 H 5.585739 9.420155 2.144185 9.811624 5.310993 42 H 1.080328 6.933981 4.875613 8.211512 3.150495 43 H 7.625572 1.079879 9.813997 2.942753 8.520077 44 H 3.135364 8.552928 5.900874 8.604931 1.080400 45 H 9.182653 2.744861 11.344055 2.162149 9.658326 46 H 7.219970 4.025241 8.806459 2.146489 6.912433 47 H 10.897035 5.075217 13.184309 3.404368 10.998773 48 H 9.324484 5.884776 11.092366 3.404938 8.705393 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755563 4.825416 6.829812 6.063807 6.962688 34 H 7.021082 6.359818 8.228129 7.669763 8.514595 35 H 6.211732 4.761058 7.162925 5.941589 7.047783 36 H 7.669640 6.422049 8.738482 7.660641 8.735781 37 H 6.492804 5.654218 7.607128 6.900856 7.786325 38 H 6.947032 5.176131 7.788342 6.252197 7.487619 39 H 8.782177 6.970312 9.663042 8.043106 9.335714 40 H 11.150584 10.206549 12.381130 11.534267 12.557973 41 H 11.193359 9.448702 12.122118 10.523913 11.818883 42 H 9.268769 8.446139 10.381126 9.651281 10.555592 43 H 2.929750 4.299355 4.258229 5.300108 5.283168 44 H 9.811730 8.161120 10.523033 8.996833 10.151584 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276964 3.312128 0.000000 34 H 9.878836 2.593861 1.778320 0.000000 35 H 8.297131 3.058463 4.282398 4.730456 0.000000 36 H 10.023431 2.492837 4.743555 4.531046 1.775912 37 H 9.105238 2.474573 4.897821 4.856647 1.774434 38 H 8.654488 4.034882 2.571810 3.478963 3.480641 39 H 10.486102 4.305566 4.508527 4.617701 3.518805 40 H 13.917346 4.512082 6.141395 4.678339 6.463620 41 H 12.964231 5.796011 6.571735 6.158341 5.545973 42 H 11.835680 4.756166 3.632459 2.540782 6.741893 43 H 6.623137 5.156665 4.671491 5.291635 5.938294 44 H 11.136714 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828600 6.010745 7.074239 6.644184 46 H 4.597578 5.588903 4.280220 5.824789 3.959117 47 H 2.675653 8.947841 7.744593 9.086285 8.163121 48 H 2.675796 8.059323 6.514410 8.172816 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815212 0.000000 39 H 3.149880 4.689413 2.394782 0.000000 40 H 4.973070 6.181352 6.023022 4.948314 0.000000 41 H 4.518759 6.285518 4.734764 2.494155 4.297952 42 H 6.246237 7.042839 4.522381 5.255244 4.317008 43 H 6.830495 5.623956 6.644428 8.318926 9.355300 44 H 7.183232 8.308084 3.709124 4.560067 6.823421 45 H 7.949829 6.655663 7.499266 9.293988 11.201525 46 H 5.630100 5.099283 4.217436 5.943335 9.439513 47 H 9.706598 8.493276 8.834683 10.723934 13.291029 48 H 7.930806 7.348381 6.307406 8.008316 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463363 7.604947 0.000000 44 H 5.541749 4.166382 9.360427 0.000000 45 H 11.636933 9.362769 2.295590 10.334146 0.000000 46 H 8.425462 7.825650 4.765778 7.322294 4.294798 47 H 13.175191 11.234729 4.715166 11.495807 2.454999 48 H 10.459446 10.012197 6.316040 8.902910 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270011050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848810154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1859. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2284 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000515 -0.000003378 -0.000002253 2 9 0.000000363 -0.000002203 -0.000000378 3 9 -0.000000314 0.000001931 0.000000422 4 8 -0.000000235 0.000001611 0.000000648 5 7 0.000000191 -0.000000897 0.000003152 6 7 0.000000079 -0.000000389 -0.000001554 7 7 0.000000051 0.000000538 0.000004163 8 7 0.000000147 -0.000000765 0.000005474 9 7 -0.000000377 0.000001878 -0.000000475 10 6 -0.000000089 0.000000182 0.000000163 11 6 0.000000005 -0.000000350 -0.000001733 12 6 0.000000254 -0.000001206 0.000001473 13 6 -0.000000145 0.000000651 0.000000184 14 6 -0.000000246 0.000001120 -0.000003002 15 6 0.000000160 -0.000001207 -0.000001778 16 6 0.000000085 -0.000000546 -0.000000119 17 6 -0.000000315 0.000002320 0.000000656 18 6 0.000000203 -0.000001508 -0.000001756 19 6 0.000000113 -0.000000169 0.000000075 20 6 -0.000000480 0.000002780 0.000000612 21 6 0.000000478 -0.000001674 0.000003979 22 6 0.000000512 -0.000003142 -0.000002085 23 6 -0.000000292 0.000001524 0.000000314 24 6 0.000000131 -0.000000763 -0.000001477 25 6 -0.000000025 0.000000613 0.000005375 26 6 0.000000240 -0.000001801 -0.000001966 27 6 -0.000000186 0.000000960 -0.000000754 28 6 0.000000146 -0.000001141 -0.000001664 29 6 -0.000000370 0.000001643 -0.000000507 30 6 -0.000000170 0.000000599 -0.000000950 31 6 -0.000000074 0.000001364 -0.000000797 32 1 0.000000188 -0.000001341 -0.000002121 33 1 0.000000269 -0.000001454 0.000001578 34 1 0.000000455 -0.000002489 0.000001025 35 1 -0.000000407 0.000002111 -0.000002649 36 1 -0.000000336 0.000001692 -0.000002963 37 1 -0.000000197 0.000000679 -0.000004315 38 1 -0.000000272 0.000001734 0.000001846 39 1 -0.000000571 0.000003276 0.000000741 40 1 0.000000176 -0.000001147 -0.000000215 41 1 -0.000000685 0.000004089 0.000000882 42 1 0.000000520 -0.000002786 0.000003613 43 1 0.000000680 -0.000004229 -0.000002252 44 1 -0.000000143 0.000001588 0.000006366 45 1 0.000000462 -0.000003057 -0.000002556 46 1 -0.000000291 0.000001678 -0.000000389 47 1 0.000000289 -0.000001851 -0.000002084 48 1 -0.000000490 0.000002933 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001760 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 0.000000130 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= 2.68D-11 DEPred=-3.43D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00323 0.00360 0.00520 0.00609 Eigenvalues --- 0.00874 0.01009 0.01133 0.01490 0.01529 Eigenvalues --- 0.01737 0.01876 0.01959 0.02101 0.02106 Eigenvalues --- 0.02148 0.02162 0.02180 0.02199 0.02208 Eigenvalues --- 0.02211 0.02218 0.02227 0.02250 0.02258 Eigenvalues --- 0.02274 0.02288 0.02298 0.02331 0.02471 Eigenvalues --- 0.02514 0.02711 0.02890 0.03656 0.03928 Eigenvalues --- 0.04945 0.05209 0.05339 0.05572 0.05614 Eigenvalues --- 0.05699 0.06090 0.06504 0.06582 0.06976 Eigenvalues --- 0.07690 0.08361 0.08405 0.09323 0.12321 Eigenvalues --- 0.14684 0.14864 0.15367 0.15937 0.15979 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16101 0.16167 0.16427 0.17088 Eigenvalues --- 0.17550 0.19567 0.20751 0.21962 0.22261 Eigenvalues --- 0.22821 0.23131 0.23365 0.23871 0.23977 Eigenvalues --- 0.24334 0.24732 0.24829 0.25007 0.25195 Eigenvalues --- 0.25448 0.25881 0.26161 0.26545 0.27554 Eigenvalues --- 0.28489 0.29365 0.29799 0.30471 0.31979 Eigenvalues --- 0.32538 0.32776 0.33995 0.34514 0.34525 Eigenvalues --- 0.34588 0.34670 0.34702 0.34900 0.35079 Eigenvalues --- 0.35426 0.35490 0.35553 0.35593 0.35656 Eigenvalues --- 0.35738 0.35775 0.36029 0.36056 0.36251 Eigenvalues --- 0.36470 0.40548 0.41476 0.42106 0.42631 Eigenvalues --- 0.43017 0.43524 0.44240 0.45927 0.46378 Eigenvalues --- 0.46570 0.46837 0.47492 0.47810 0.47906 Eigenvalues --- 0.48022 0.49280 0.49956 0.50425 0.51955 Eigenvalues --- 0.52474 0.53564 0.55147 0.56400 0.61128 Eigenvalues --- 0.64080 0.65785 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.08499271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36445 0.63555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 -0.00000 0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 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3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.980044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702640 2.596020 2 9 0 -3.549734 -0.996910 1.767333 3 9 0 -6.992075 -0.956235 -1.398013 4 8 0 -0.814860 0.235592 -1.266439 5 7 0 -2.117986 2.018919 0.700403 6 7 0 1.555444 -1.053185 0.250004 7 7 0 -1.848173 2.725546 -0.421947 8 7 0 -3.657536 3.572048 0.623996 9 7 0 8.632061 0.992281 -1.669873 10 6 0 -1.513918 -0.222741 -0.135147 11 6 0 -0.878891 -1.581466 0.288203 12 6 0 -1.366027 0.817225 1.003257 13 6 0 -2.998721 -0.432974 -0.467664 14 6 0 -0.818772 -2.562058 -0.887497 15 6 0 0.489166 -1.409261 0.897557 16 6 0 -3.943088 -0.804513 0.487837 17 6 0 -3.470898 -0.248773 -1.767167 18 6 0 2.658559 -0.984799 1.075103 19 6 0 -5.286274 -0.986575 0.208993 20 6 0 -4.810138 -0.420914 -2.100101 21 6 0 -3.202388 2.529642 1.300671 22 6 0 2.416976 -1.301280 2.383375 23 6 0 -5.695609 -0.786903 -1.100020 24 6 0 3.953516 -0.574082 0.498796 25 6 0 -2.798459 3.644443 -0.421797 26 6 0 5.151758 -0.726328 1.207617 27 6 0 3.989664 -0.017001 -0.785360 28 6 0 6.357021 -0.323113 0.655858 29 6 0 5.189569 0.387712 -1.348617 30 6 0 6.378881 0.237076 -0.626861 31 6 0 7.624963 0.654467 -1.203867 32 1 0 -1.530686 -1.998302 1.060815 33 1 0 -0.311709 1.081034 1.105847 34 1 0 -1.733435 0.429166 1.952125 35 1 0 -0.159699 -2.178718 -1.667196 36 1 0 -1.814755 -2.714486 -1.309972 37 1 0 -0.436475 -3.527467 -0.547871 38 1 0 -1.011858 1.182588 -1.366741 39 1 0 -2.757879 0.030821 -2.532855 40 1 0 -5.983274 -1.271798 0.986495 41 1 0 -5.164121 -0.275494 -3.113354 42 1 0 -3.611506 2.120429 2.212962 43 1 0 3.101835 -1.308150 3.218276 44 1 0 -2.866366 4.390502 -1.200288 45 1 0 5.152423 -1.174166 2.195087 46 1 0 3.063245 0.096702 -1.335566 47 1 0 7.280161 -0.445761 1.210616 48 1 0 5.209118 0.820717 -2.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447535 0.000000 3 F 8.754635 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073544 3.504777 6.083719 2.957509 0.000000 6 N 2.560130 5.326191 8.705484 3.094978 4.809862 7 N 5.960942 4.641652 6.400621 2.825026 1.353436 8 N 7.158797 4.711074 5.976037 4.773520 2.188210 9 N 9.348243 12.812783 15.747516 9.485760 11.056025 10 C 3.851192 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372226 2.392219 3.829887 12 C 3.662985 2.939978 6.368962 2.406990 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117763 6.399138 2.823200 5.019435 15 C 1.745161 4.152019 7.838613 3.014781 4.311442 16 C 5.233936 1.352351 3.588283 3.734315 3.368671 17 C 6.250857 3.613671 3.610466 2.745884 3.614097 18 C 2.534430 6.246778 9.962523 4.363120 5.654919 19 C 6.542088 2.333259 2.343746 4.864580 4.394602 20 C 7.399407 4.108216 2.353794 4.133793 4.587297 21 C 5.942295 3.574211 5.813429 4.189631 1.340555 22 C 1.715644 6.006146 10.146339 5.111544 5.867026 23 C 7.497140 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621465 11.115300 5.148692 6.605106 25 C 7.097838 5.186411 6.301242 4.033405 2.089188 26 C 4.705953 8.723673 12.422353 6.530449 7.787350 27 C 4.968841 8.019913 11.038846 4.835152 6.607258 28 C 6.079920 9.991655 13.521006 7.446022 8.792772 29 C 6.287148 9.380924 12.255655 6.006917 7.762710 30 C 6.759633 10.287482 13.446231 7.222116 8.782559 31 C 8.190715 11.680280 14.706797 8.450443 10.020630 32 H 2.775464 2.361888 6.079352 3.304361 4.075890 33 H 3.335189 3.903873 7.419372 2.568205 2.075247 34 H 3.345017 2.316632 6.387179 3.352672 2.059612 35 H 4.387734 4.968400 6.946099 2.533523 5.201977 36 H 4.787808 3.928107 5.468441 3.115228 5.151570 37 H 3.827755 4.632092 7.092945 3.849692 5.928580 38 H 5.213113 4.584043 6.351263 0.972456 2.489187 39 H 6.457838 4.491646 4.493391 2.328318 3.849149 40 H 6.948549 2.570484 2.608282 5.836132 5.084399 41 H 8.352193 5.191126 2.597541 4.752723 5.393330 42 H 5.821938 3.149635 5.825225 4.845624 2.128084 43 H 2.452566 6.815092 11.104999 6.151123 6.682485 44 H 8.044089 6.188536 6.756343 4.634256 3.130033 45 H 4.439710 8.714467 12.666756 7.041169 8.080144 46 H 4.897775 7.386167 10.110491 3.881206 5.889417 47 H 6.780733 10.858192 14.517653 8.492903 9.729343 48 H 7.108158 9.844289 12.366013 6.147200 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695645 12.765235 0.000000 10 C 3.202962 2.981003 4.424006 10.333080 0.000000 11 C 2.491290 4.471484 5.864498 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350751 1.548989 13 C 4.651896 3.361860 4.203090 11.779293 1.536036 14 C 3.034387 5.406955 6.926071 10.127372 2.553754 15 C 1.297330 4.929592 6.487174 8.869376 2.546891 16 C 5.509288 4.204484 4.387979 12.884818 2.574380 17 C 5.475416 3.645467 4.511228 12.166812 2.548321 18 C 1.379249 6.026480 7.801373 6.864871 4.410783 19 C 6.842165 5.098869 4.858607 14.183302 3.864265 20 C 6.814940 4.635694 4.969200 13.523126 3.842575 21 C 6.047935 2.199929 1.323503 12.298040 3.533853 22 C 2.314100 6.502050 7.984012 7.766371 4.791464 23 C 7.380464 5.253555 5.111401 14.448957 4.328487 24 C 2.458086 6.737574 8.667998 5.389378 5.515266 25 C 6.440148 1.321899 1.355336 11.800358 4.085013 26 C 3.735951 7.973076 9.819385 4.831777 6.818200 27 C 2.840965 6.460184 8.564300 4.832479 5.545676 28 C 4.873691 8.819365 10.745448 3.509287 7.911222 29 C 4.223581 7.473553 9.607417 3.509909 6.839729 30 C 5.069438 8.597609 10.649711 2.595193 7.921457 31 C 6.470616 9.728365 11.796108 1.159968 9.242879 32 H 3.327891 4.961262 5.978554 10.939911 2.140846 33 H 2.962030 2.720165 4.199035 9.365016 2.164533 34 H 3.988898 3.304957 3.917117 10.994520 2.197698 35 H 2.807881 5.334173 7.110256 9.346138 2.829651 36 H 4.068376 5.512137 6.830562 11.090789 2.771192 37 H 3.275121 6.411624 7.883630 10.194378 3.500348 38 H 3.768765 1.993183 4.083156 9.650559 1.934900 39 H 5.246344 3.541898 4.828600 11.462979 2.713067 40 H 7.577762 5.921278 5.385472 15.026322 4.725859 41 H 7.554438 5.219715 5.571460 13.929305 4.711314 42 H 6.373571 3.227732 2.152703 12.893954 3.924785 43 H 3.356631 7.350136 8.731307 7.731066 5.807644 44 H 7.161668 2.101098 2.150310 11.999260 4.923988 45 H 4.090996 8.430004 10.129673 5.633763 7.125679 46 H 2.471787 5.645135 7.815805 5.650269 4.742728 47 H 5.836447 9.800455 11.667053 3.491821 8.899249 48 H 4.855993 7.557865 9.746079 3.492575 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393862 3.839513 4.492045 17 C 3.566387 3.638967 1.394844 3.627517 4.912189 18 C 3.672707 4.410187 5.889776 4.293178 2.217647 19 C 4.448055 4.387811 2.448925 4.862408 5.831680 20 C 4.744005 4.798512 2.438489 4.688914 6.168096 21 C 4.829590 2.528447 3.456238 6.032836 5.413412 22 C 3.915481 4.550155 6.181598 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194216 6.529095 24 C 4.940782 5.521572 7.020510 5.352437 3.585841 25 C 5.612394 3.475025 4.082590 6.531209 6.171637 26 C 6.159976 6.701182 8.326039 6.588371 4.722531 27 C 5.225219 5.707760 7.007960 5.441397 4.126026 28 C 7.353709 7.814508 9.423602 7.673774 5.972425 29 C 6.586580 6.977939 8.276334 6.709242 5.510735 30 C 7.537883 7.935834 9.402858 7.727178 6.302620 31 C 8.918587 9.259363 10.704541 9.041171 7.719751 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224628 3.071137 35 H 2.167379 4.190731 3.542110 1.090530 2.755186 36 H 2.171114 4.245629 2.704913 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726329 38 H 3.224363 2.424009 2.714039 3.780123 3.754705 39 H 3.753456 3.880691 2.130288 3.631854 4.938103 40 H 5.161224 5.067866 3.424289 5.643465 6.474510 41 H 5.624887 5.706666 3.422489 5.391185 7.023709 42 H 4.987576 2.864245 3.752482 6.271993 5.568170 43 H 4.950375 5.420823 7.181147 5.813847 3.495998 44 H 6.467617 4.458132 4.880592 7.254555 7.021240 45 H 6.338679 6.919270 8.607019 6.861759 4.846114 46 H 4.581845 5.060405 6.146645 4.726502 3.725673 47 H 8.289197 8.740406 10.414999 8.629803 6.866145 48 H 7.053628 7.377332 8.512020 7.063636 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796358 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510829 4.147688 6.837608 4.230617 4.780783 22 C 6.655092 7.280236 1.367515 8.010433 8.550309 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769320 1.475714 9.253532 9.142175 25 C 4.683035 4.173647 7.310927 5.294662 4.836392 26 C 9.123618 9.133871 2.510061 10.488922 10.501126 27 C 8.072779 7.528457 2.483908 9.379331 8.906639 28 C 10.312721 10.122479 3.780504 11.670740 11.502622 29 C 9.391452 8.693905 3.763538 10.679798 10.060455 30 C 10.434102 9.927462 4.269713 11.758903 11.304757 31 C 11.781778 11.146806 5.704916 13.091571 12.513650 32 H 2.751930 3.850033 4.310124 3.981662 4.820202 33 H 4.138131 4.472480 3.618163 5.461286 5.724493 34 H 2.923810 4.160711 4.696603 4.203034 5.158418 35 H 4.565812 3.833891 4.109529 5.587760 4.990377 36 H 3.377856 3.005258 5.356392 4.164658 3.854490 37 H 4.558893 4.630792 4.321856 5.527163 5.584713 38 H 3.997516 2.873328 4.912447 5.045675 4.187597 39 H 3.350684 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411932 4.634039 7.088786 4.058843 5.147587 43 H 7.572310 8.317316 2.212293 8.917374 9.574531 44 H 5.567520 4.712716 8.037168 6.062589 5.266654 45 H 9.261731 9.535066 2.740362 10.627613 10.875140 46 H 7.295593 6.557489 2.672965 8.560001 7.927332 47 H 11.252218 11.157565 4.654903 12.617884 12.535422 48 H 9.716670 8.764543 4.630725 10.951185 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793634 8.843792 0.000000 24 C 7.841114 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337629 8.014525 0.000000 26 C 8.966702 3.031832 11.090276 1.400496 9.217623 27 C 7.909648 3.763456 9.720920 1.400251 7.721203 28 C 9.996814 4.411924 12.188687 2.421671 10.036218 29 C 9.057126 4.946486 10.951192 2.421943 8.676052 30 C 10.038523 5.208142 12.127065 2.794186 9.791617 31 C 11.270339 6.619394 13.398730 4.229411 10.871952 32 H 4.832639 4.221260 4.845955 5.693921 5.970424 33 H 3.239205 3.840992 6.110762 4.615199 3.884417 34 H 2.644658 4.517337 5.147158 5.954837 4.136157 35 H 6.343094 4.880192 5.736300 4.917816 6.513316 36 H 6.020120 5.791848 4.338281 6.412949 6.495576 37 H 6.910568 4.657284 5.956010 5.393516 7.551898 38 H 3.705140 5.655960 5.087981 5.587581 3.185215 39 H 4.597565 7.261056 3.369265 7.389157 4.185269 40 H 4.720485 8.515653 2.161347 9.973186 6.024596 41 H 5.585767 9.420154 2.144185 9.811630 5.311002 42 H 1.080328 6.933956 4.875644 8.211474 3.150495 43 H 7.625555 1.079879 9.813990 2.942752 8.520081 44 H 3.135364 8.552937 5.900863 8.604927 1.080400 45 H 9.182649 2.744864 11.344052 2.162148 9.658344 46 H 7.219910 4.025237 8.806461 2.146489 6.912381 47 H 10.897016 5.075218 13.184309 3.404368 10.998778 48 H 9.324419 5.884773 11.092370 3.404938 8.705337 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390852 33 H 5.755552 4.825366 6.829793 6.063757 6.962653 34 H 7.021064 6.359776 8.228105 7.669719 8.514560 35 H 6.211728 4.761079 7.162925 5.941610 7.047793 36 H 7.669636 6.422066 8.738482 7.660658 8.735790 37 H 6.492801 5.654245 7.607130 6.900883 7.786341 38 H 6.947046 5.176123 7.788352 6.252188 7.487619 39 H 8.782184 6.970321 9.663051 8.043116 9.335724 40 H 11.150577 10.206541 12.381123 11.534259 12.557965 41 H 11.193364 9.448712 12.122126 10.523927 11.818895 42 H 9.268740 8.446084 10.381089 9.651221 10.555541 43 H 2.929753 4.299350 4.258229 5.300103 5.283165 44 H 9.811741 8.161091 10.523037 8.996800 10.151569 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276926 3.312135 0.000000 34 H 9.878799 2.593866 1.778320 0.000000 35 H 8.297143 3.058463 4.282389 4.730453 0.000000 36 H 10.023441 2.492838 4.743553 4.531052 1.775913 37 H 9.105256 2.474573 4.897819 4.856648 1.774434 38 H 8.654486 4.034882 2.571812 3.478964 3.480637 39 H 10.486113 4.305555 4.508530 4.617706 3.518802 40 H 13.917338 4.512081 6.141393 4.678338 6.463637 41 H 12.964245 5.795999 6.571737 6.158346 5.545978 42 H 11.835625 4.756175 3.632452 2.540779 6.741904 43 H 6.623134 5.156665 4.671492 5.291620 5.938294 44 H 11.136694 6.907492 4.774633 5.187816 7.120302 45 H 4.583693 6.828596 6.010750 7.074231 6.644171 46 H 4.597578 5.588906 4.280154 5.824739 3.959152 47 H 2.675653 8.947840 7.744583 9.086266 8.163116 48 H 2.675797 8.059326 6.514349 8.172766 6.186802 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815209 0.000000 39 H 3.149863 4.689402 2.394781 0.000000 40 H 4.973093 6.181367 6.023015 4.948314 0.000000 41 H 4.518752 6.285512 4.734760 2.494155 4.297952 42 H 6.246261 7.042851 4.522387 5.255275 4.317025 43 H 6.830495 5.623955 6.644444 8.318930 9.355286 44 H 7.183228 8.308084 3.709126 4.560079 6.823400 45 H 7.949817 6.655647 7.499286 9.293994 11.201517 46 H 5.630125 5.099323 4.217415 5.943343 9.439505 47 H 9.706594 8.493271 8.834697 10.723943 13.291022 48 H 7.930830 7.348419 6.307387 8.008327 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043236 0.000000 43 H 10.463362 7.604917 0.000000 44 H 5.541753 4.166382 9.360436 0.000000 45 H 11.636935 9.362753 2.295600 10.334171 0.000000 46 H 8.425474 7.825588 4.765771 7.322247 4.294797 47 H 13.175199 11.234698 4.715169 11.495821 2.455000 48 H 10.459462 10.012128 6.316034 8.902859 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0275270406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854069585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3115. 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 3.77D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000549 -0.000003372 -0.000002220 2 9 0.000000347 -0.000002206 -0.000000418 3 9 -0.000000390 0.000001934 0.000000392 4 8 -0.000000280 0.000001592 0.000000470 5 7 0.000000243 -0.000000854 0.000003385 6 7 -0.000000076 -0.000000408 -0.000001616 7 7 0.000000065 0.000000605 0.000004073 8 7 0.000000156 -0.000000727 0.000005449 9 7 -0.000000318 0.000001892 -0.000000527 10 6 -0.000000031 0.000000176 0.000000223 11 6 0.000000060 -0.000000451 -0.000001648 12 6 0.000000195 -0.000001260 0.000001450 13 6 -0.000000173 0.000000573 0.000000218 14 6 -0.000000268 0.000001130 -0.000002987 15 6 0.000000204 -0.000001132 -0.000001858 16 6 0.000000129 -0.000000541 -0.000000163 17 6 -0.000000371 0.000002309 0.000000595 18 6 0.000000136 -0.000001453 -0.000001721 19 6 0.000000024 -0.000000169 0.000000008 20 6 -0.000000430 0.000002795 0.000000598 21 6 0.000000399 -0.000001705 0.000003952 22 6 0.000000504 -0.000003188 -0.000001997 23 6 -0.000000203 0.000001503 0.000000455 24 6 0.000000097 -0.000000765 -0.000001499 25 6 -0.000000061 0.000000626 0.000005402 26 6 0.000000358 -0.000001700 -0.000001877 27 6 -0.000000169 0.000000889 -0.000000877 28 6 0.000000176 -0.000001041 -0.000001672 29 6 -0.000000267 0.000001576 -0.000000526 30 6 -0.000000143 0.000000601 -0.000000981 31 6 -0.000000255 0.000001315 -0.000000672 32 1 0.000000237 -0.000001354 -0.000002140 33 1 0.000000262 -0.000001446 0.000001565 34 1 0.000000466 -0.000002465 0.000001018 35 1 -0.000000419 0.000002102 -0.000002638 36 1 -0.000000347 0.000001703 -0.000002967 37 1 -0.000000216 0.000000679 -0.000004305 38 1 -0.000000227 0.000001756 0.000001834 39 1 -0.000000507 0.000003311 0.000000786 40 1 0.000000197 -0.000001155 -0.000000202 41 1 -0.000000703 0.000004098 0.000000868 42 1 0.000000555 -0.000002764 0.000003610 43 1 0.000000691 -0.000004264 -0.000002238 44 1 -0.000000128 0.000001578 0.000006372 45 1 0.000000453 -0.000002973 -0.000002526 46 1 -0.000000272 0.000001599 -0.000000423 47 1 0.000000240 -0.000001771 -0.000002051 48 1 -0.000000493 0.000002823 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000036 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= -2.05D-11 DEPred=-3.98D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00293 0.00339 0.00507 0.00613 Eigenvalues --- 0.00888 0.00951 0.01179 0.01465 0.01486 Eigenvalues --- 0.01740 0.01878 0.01950 0.02084 0.02103 Eigenvalues --- 0.02148 0.02161 0.02166 0.02194 0.02208 Eigenvalues --- 0.02212 0.02217 0.02223 0.02246 0.02256 Eigenvalues --- 0.02274 0.02287 0.02294 0.02331 0.02478 Eigenvalues --- 0.02517 0.02676 0.02794 0.03494 0.03936 Eigenvalues --- 0.04954 0.05252 0.05297 0.05562 0.05613 Eigenvalues --- 0.05696 0.06025 0.06484 0.06541 0.06983 Eigenvalues --- 0.07711 0.08233 0.08472 0.09314 0.12332 Eigenvalues --- 0.14472 0.15098 0.15589 0.15935 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16027 0.16096 0.16163 0.16390 0.17100 Eigenvalues --- 0.17433 0.19585 0.20605 0.21970 0.22133 Eigenvalues --- 0.22838 0.22871 0.23312 0.23926 0.24120 Eigenvalues --- 0.24201 0.24745 0.24839 0.25022 0.25246 Eigenvalues --- 0.25458 0.25847 0.26200 0.26603 0.27284 Eigenvalues --- 0.28650 0.29105 0.29804 0.30576 0.31965 Eigenvalues --- 0.32385 0.32723 0.33421 0.34514 0.34530 Eigenvalues --- 0.34602 0.34673 0.34825 0.34923 0.35086 Eigenvalues --- 0.35439 0.35488 0.35560 0.35581 0.35645 Eigenvalues --- 0.35721 0.35799 0.36042 0.36064 0.36212 Eigenvalues --- 0.36465 0.40325 0.41511 0.42096 0.42635 Eigenvalues --- 0.42973 0.43517 0.44313 0.45843 0.46384 Eigenvalues --- 0.46637 0.46859 0.47585 0.47799 0.47893 Eigenvalues --- 0.48010 0.49197 0.49794 0.50287 0.52152 Eigenvalues --- 0.52475 0.53548 0.55133 0.56453 0.61281 Eigenvalues --- 0.64442 0.65350 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.60984414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89667 0.10333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 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0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.802029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702624 2.596030 2 9 0 -3.549742 -0.996928 1.767327 3 9 0 -6.992066 -0.956248 -1.398037 4 8 0 -0.814857 0.235605 -1.266423 5 7 0 -2.117998 2.018923 0.700415 6 7 0 1.555446 -1.053177 0.250009 7 7 0 -1.848165 2.725562 -0.421922 8 7 0 -3.657566 3.572035 0.623980 9 7 0 8.632066 0.992250 -1.669898 10 6 0 -1.513919 -0.222734 -0.135136 11 6 0 -0.878889 -1.581456 0.288215 12 6 0 -1.366040 0.817231 1.003272 13 6 0 -2.998719 -0.432972 -0.467661 14 6 0 -0.818770 -2.562050 -0.887483 15 6 0 0.489169 -1.409249 0.897567 16 6 0 -3.943089 -0.804524 0.487831 17 6 0 -3.470891 -0.248762 -1.767166 18 6 0 2.658564 -0.984791 1.075106 19 6 0 -5.286273 -0.986592 0.208978 20 6 0 -4.810128 -0.420908 -2.100109 21 6 0 -3.202423 2.529628 1.300658 22 6 0 2.416984 -1.301269 2.383379 23 6 0 -5.695602 -0.786910 -1.100036 24 6 0 3.953520 -0.574080 0.498794 25 6 0 -2.798462 3.644448 -0.421790 26 6 0 5.151764 -0.726331 1.207610 27 6 0 3.989667 -0.017002 -0.785364 28 6 0 6.357027 -0.323124 0.655846 29 6 0 5.189571 0.387703 -1.348626 30 6 0 6.378885 0.237062 -0.626874 31 6 0 7.624968 0.654444 -1.203887 32 1 0 -1.530681 -1.998293 1.060829 33 1 0 -0.311723 1.081042 1.105872 34 1 0 -1.733454 0.429168 1.952137 35 1 0 -0.159701 -2.178710 -1.667185 36 1 0 -1.814754 -2.714481 -1.309955 37 1 0 -0.436469 -3.527457 -0.547857 38 1 0 -1.011849 1.182603 -1.366720 39 1 0 -2.757869 0.030844 -2.532847 40 1 0 -5.983275 -1.271826 0.986474 41 1 0 -5.164106 -0.275480 -3.113362 42 1 0 -3.611560 2.120404 2.212935 43 1 0 3.101845 -1.308139 3.218278 44 1 0 -2.866357 4.390513 -1.200278 45 1 0 5.152431 -1.174167 2.195082 46 1 0 3.063245 0.096704 -1.335566 47 1 0 7.280168 -0.445775 1.210600 48 1 0 5.209118 0.820706 -2.342270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600381 4.266424 6.292515 0.000000 5 N 5.073546 3.504790 6.083722 2.957508 0.000000 6 N 2.560131 5.326196 8.705482 3.094973 4.809871 7 N 5.960934 4.641672 6.400644 2.825030 1.353436 8 N 7.158805 4.711082 5.976018 4.773509 2.188211 9 N 9.348244 12.812798 15.747509 9.485760 11.056053 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662986 2.939984 6.368962 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920978 4.117746 6.399129 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233946 1.352351 3.588283 3.734315 3.368679 17 C 6.250861 3.613670 3.610466 2.745882 3.614093 18 C 2.534430 6.246789 9.962525 4.363115 5.654930 19 C 6.542099 2.333259 2.343746 4.864580 4.394610 20 C 7.399414 4.108215 2.353794 4.133791 4.587294 21 C 5.942307 3.574215 5.813405 4.189620 1.340555 22 C 1.715644 6.006160 10.146347 5.111538 5.867035 23 C 7.497149 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621477 11.115299 5.148689 6.605123 25 C 7.097836 5.186428 6.301252 4.033399 2.089188 26 C 4.705954 8.723687 12.422353 6.530446 7.787369 27 C 4.968841 8.019923 11.038840 4.835150 6.607277 28 C 6.079921 9.991670 13.521004 7.446020 8.792794 29 C 6.287148 9.380936 12.255648 6.006916 7.762733 30 C 6.759633 10.287496 13.446226 7.222115 8.782582 31 C 8.190716 11.680294 14.706790 8.450442 10.020657 32 H 2.775465 2.361880 6.079358 3.304362 4.075889 33 H 3.335182 3.903876 7.419372 2.568208 2.075246 34 H 3.345026 2.316637 6.387178 3.352673 2.059613 35 H 4.387734 4.968386 6.946083 2.533526 5.201978 36 H 4.787808 3.928083 5.468428 3.115236 5.151569 37 H 3.827755 4.632075 7.092938 3.849695 5.928580 38 H 5.213102 4.584049 6.351272 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328315 3.849139 40 H 6.948561 2.570483 2.608283 5.836132 5.084410 41 H 8.352199 5.191126 2.597541 4.752722 5.393325 42 H 5.821958 3.149627 5.825181 4.845611 2.128084 43 H 2.452566 6.815109 11.105009 6.151117 6.682495 44 H 8.044084 6.188555 6.756362 4.634252 3.130034 45 H 4.439710 8.714482 12.666759 7.041164 8.080161 46 H 4.897775 7.386175 10.110484 3.881205 5.889434 47 H 6.780734 10.858208 14.517653 8.492900 9.729366 48 H 7.108159 9.844299 12.366003 6.147200 8.023734 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695656 12.765273 0.000000 10 C 3.202964 2.981009 4.423997 10.333087 0.000000 11 C 2.491290 4.471488 5.864491 10.045717 1.558402 12 C 3.549776 2.430093 3.603318 10.350777 1.548989 13 C 4.651895 3.361875 4.203075 11.779295 1.536036 14 C 3.034384 5.406963 6.926058 10.127364 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204505 4.387975 12.884824 2.574380 17 C 5.475412 3.645480 4.511199 12.166804 2.548321 18 C 1.379250 6.026477 7.801389 6.864872 4.410785 19 C 6.842166 5.098893 4.858600 14.183305 3.864265 20 C 6.814936 4.635710 4.969170 13.523116 3.842575 21 C 6.047948 2.199929 1.323503 12.298083 3.533843 22 C 2.314101 6.502044 7.984029 7.766371 4.791466 23 C 7.380462 5.253577 5.111382 14.448952 4.328487 24 C 2.458086 6.737575 8.668020 5.389379 5.515270 25 C 6.440149 1.321899 1.355337 11.800377 4.085011 26 C 3.735951 7.973077 9.819413 4.831777 6.818204 27 C 2.840965 6.460188 8.564322 4.832480 5.545681 28 C 4.873691 8.819368 10.745481 3.509287 7.911228 29 C 4.223581 7.473560 9.607444 3.509909 6.839735 30 C 5.069438 8.597616 10.649743 2.595193 7.921463 31 C 6.470616 9.728373 11.796143 1.159968 9.242885 32 H 3.327891 4.961266 5.978548 10.939911 2.140846 33 H 2.962045 2.720158 4.199039 9.365049 2.164534 34 H 3.988916 3.304957 3.917119 10.994553 2.197698 35 H 2.807879 5.334180 7.110243 9.346130 2.829651 36 H 4.068374 5.512150 6.830545 11.090782 2.771193 37 H 3.275115 6.411630 7.883619 10.194364 3.500348 38 H 3.768757 1.993186 4.083147 9.650556 1.934902 39 H 5.246339 3.541902 4.828565 11.462966 2.713067 40 H 7.577764 5.921303 5.385472 15.026328 4.725859 41 H 7.554433 5.219729 5.571423 13.929289 4.711314 42 H 6.373589 3.227732 2.152703 12.894009 3.924771 43 H 3.356631 7.350129 8.731329 7.731067 5.807647 44 H 7.161664 2.101098 2.150310 11.999269 4.923988 45 H 4.090996 8.430003 10.129701 5.633763 7.125683 46 H 2.471787 5.645139 7.815821 5.650269 4.742732 47 H 5.836447 9.800459 11.667089 3.491821 8.899254 48 H 4.855993 7.557875 9.746104 3.492575 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870701 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839500 4.492047 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410202 5.889778 4.293175 2.217647 19 C 4.448053 4.387813 2.448925 4.862394 5.831683 20 C 4.744007 4.798510 2.438489 4.688911 6.168097 21 C 4.829583 2.528447 3.456218 6.032823 5.413417 22 C 3.915481 4.550165 6.181602 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194207 6.529097 24 C 4.940782 5.521591 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159976 6.701202 8.326042 6.588365 4.722531 27 C 5.225220 5.707781 7.007960 5.441393 4.126026 28 C 7.353709 7.814530 9.423605 7.673768 5.972425 29 C 6.586580 6.977962 8.276334 6.709236 5.510735 30 C 7.537883 7.935858 9.402859 7.727172 6.302620 31 C 8.918587 9.259388 10.704542 9.041164 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190734 3.542102 1.090530 2.755186 36 H 2.171114 4.245628 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780128 3.754696 39 H 3.753461 3.880687 2.130288 3.631863 4.938103 40 H 5.161220 5.067869 3.424289 5.643448 6.474513 41 H 5.624890 5.706663 3.422490 5.391186 7.023710 42 H 4.987565 2.864245 3.752452 6.271973 5.568179 43 H 4.950375 5.420834 7.181152 5.813844 3.495998 44 H 6.467616 4.458131 4.880599 7.254556 7.021235 45 H 6.338678 6.919288 8.607022 6.861754 4.846114 46 H 4.581846 5.060424 6.146644 4.726499 3.725674 47 H 8.289196 8.740429 10.415002 8.629796 6.866145 48 H 7.053628 7.377356 8.512019 7.063631 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383854 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510818 4.147658 6.837630 4.230602 4.780752 22 C 6.655102 7.280237 1.367515 8.010443 8.550312 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899978 7.769316 1.475714 9.253536 9.142170 25 C 4.683047 4.173641 7.310929 5.294677 4.836390 26 C 9.123626 9.133868 2.510061 10.488928 10.501123 27 C 8.072783 7.528450 2.483908 9.379332 8.906631 28 C 10.312728 10.122474 3.780505 11.670746 11.502617 29 C 9.391456 8.693898 3.763538 10.679800 10.060445 30 C 10.434108 9.927455 4.269714 11.758907 11.304749 31 C 11.781784 11.146799 5.704916 13.091574 12.513640 32 H 2.751931 3.850042 4.310124 3.981665 4.820211 33 H 4.138134 4.472478 3.618179 5.461289 5.724492 34 H 2.923811 4.160707 4.696624 4.203034 5.158415 35 H 4.565797 3.833885 4.109527 5.587743 4.990367 36 H 3.377837 3.005263 5.356390 4.164637 3.854489 37 H 4.558881 4.630796 4.321850 5.527150 5.584713 38 H 3.997524 2.873334 4.912437 5.045684 4.187604 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411905 4.633998 7.088818 4.058809 5.147541 43 H 7.572322 8.317318 2.212293 8.917387 9.574535 44 H 5.567537 4.712716 8.037165 6.062611 5.266660 45 H 9.261740 9.535065 2.740362 10.627621 10.875139 46 H 7.295595 6.557481 2.672964 8.560000 7.927323 47 H 11.252227 11.157561 4.654904 12.617891 12.535417 48 H 9.716673 8.764534 4.630725 10.951184 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886638 0.000000 23 C 4.793610 8.843799 0.000000 24 C 7.841142 2.537993 9.783001 0.000000 25 C 2.091133 7.715566 5.337637 8.014532 0.000000 26 C 8.966737 3.031833 11.090277 1.400496 9.217633 27 C 7.909676 3.763456 9.720916 1.400251 7.721211 28 C 9.996853 4.411925 12.188687 2.421671 10.036230 29 C 9.057158 4.946486 10.951187 2.421943 8.676064 30 C 10.038561 5.208143 12.127062 2.794186 9.791631 31 C 11.270379 6.619395 13.398726 4.229411 10.871968 32 H 4.832630 4.221261 4.845962 5.693921 5.970424 33 H 3.239211 3.840998 6.110763 4.615222 3.884415 34 H 2.644660 4.517357 5.147156 5.954862 4.136158 35 H 6.343082 4.880191 5.736285 4.917813 6.513312 36 H 6.020100 5.791846 4.338269 6.412946 6.495576 37 H 6.910556 4.657280 5.956003 5.393507 7.551896 38 H 3.705131 5.655948 5.087990 5.587572 3.185210 39 H 4.597532 7.261053 3.369265 7.389149 4.185253 40 H 4.720477 8.515665 2.161347 9.973193 6.024615 41 H 5.585732 9.420155 2.144185 9.811623 5.310995 42 H 1.080328 6.933991 4.875601 8.211514 3.150495 43 H 7.625583 1.079879 9.813999 2.942752 8.520085 44 H 3.135364 8.552933 5.900880 8.604926 1.080400 45 H 9.182684 2.744865 11.344055 2.162148 9.658353 46 H 7.219931 4.025237 8.806455 2.146489 6.912387 47 H 10.897058 5.075219 13.184310 3.404368 10.998792 48 H 9.324450 5.884773 11.092362 3.404938 8.705350 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755575 4.825394 6.829820 6.063787 6.962683 34 H 7.021091 6.359802 8.228135 7.669748 8.514590 35 H 6.211723 4.761075 7.162919 5.941604 7.047787 36 H 7.669632 6.422062 8.738476 7.660653 8.735784 37 H 6.492790 5.654236 7.607118 6.900872 7.786328 38 H 6.947037 5.176117 7.788345 6.252184 7.487614 39 H 8.782176 6.970310 9.663042 8.043104 9.335712 40 H 11.150586 10.206545 12.381131 11.534263 12.557971 41 H 11.193357 9.448701 12.122117 10.523912 11.818882 42 H 9.268787 8.446120 10.381141 9.651263 10.555590 43 H 2.929754 4.299350 4.258231 5.300104 5.283166 44 H 9.811742 8.161091 10.523041 8.996803 10.151574 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276958 3.312128 0.000000 34 H 9.878830 2.593861 1.778320 0.000000 35 H 8.297136 3.058463 4.282398 4.730455 0.000000 36 H 10.023435 2.492837 4.743555 4.531046 1.775912 37 H 9.105242 2.474573 4.897821 4.856647 1.774434 38 H 8.654482 4.034883 2.571809 3.478963 3.480640 39 H 10.486100 4.305565 4.508527 4.617701 3.518803 40 H 13.917344 4.512081 6.141396 4.678340 6.463618 41 H 12.964230 5.796009 6.571736 6.158342 5.545970 42 H 11.835677 4.756161 3.632462 2.540782 6.741887 43 H 6.623135 5.156666 4.671498 5.291641 5.938292 44 H 11.136702 6.907494 4.774629 5.187817 7.120300 45 H 4.583693 6.828595 6.010768 7.074257 6.644167 46 H 4.597578 5.588907 4.280182 5.824762 3.959149 47 H 2.675653 8.947839 7.744608 9.086297 8.163110 48 H 2.675797 8.059326 6.514381 8.172793 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149880 4.689412 2.394783 0.000000 40 H 4.973068 6.181351 6.023024 4.948314 0.000000 41 H 4.518757 6.285516 4.734766 2.494155 4.297952 42 H 6.246229 7.042834 4.522377 5.255235 4.316997 43 H 6.830493 5.623950 6.644432 8.318927 9.355302 44 H 7.183233 8.308084 3.709123 4.560068 6.823426 45 H 7.949812 6.655636 7.499276 9.293987 11.201528 46 H 5.630124 5.099317 4.217409 5.943331 9.439506 47 H 9.706587 8.493258 8.834690 10.723934 13.291032 48 H 7.930826 7.348408 6.307385 8.008313 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043187 0.000000 43 H 10.463364 7.604960 0.000000 44 H 5.541754 4.166383 9.360433 0.000000 45 H 11.636931 9.362801 2.295601 10.334171 0.000000 46 H 8.425461 7.825615 4.765771 7.322246 4.294798 47 H 13.175190 11.234754 4.715170 11.495825 2.455000 48 H 10.459445 10.012166 6.316034 8.902864 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270937380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849736337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 504. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2409 1628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000418 -0.000003389 -0.000002343 2 9 0.000000358 -0.000002190 -0.000000434 3 9 -0.000000280 0.000001939 0.000000443 4 8 -0.000000134 0.000001572 0.000000662 5 7 0.000000133 -0.000000874 0.000002977 6 7 0.000000201 -0.000000300 -0.000001477 7 7 0.000000057 0.000000530 0.000003590 8 7 0.000000378 -0.000000823 0.000005618 9 7 -0.000000332 0.000001933 -0.000000503 10 6 -0.000000001 0.000000105 0.000000151 11 6 0.000000030 -0.000000296 -0.000001733 12 6 0.000000342 -0.000001391 0.000001413 13 6 -0.000000048 0.000000743 0.000000022 14 6 -0.000000237 0.000001058 -0.000003077 15 6 0.000000138 -0.000001313 -0.000001627 16 6 0.000000022 -0.000000636 0.000000331 17 6 -0.000000458 0.000002353 0.000000465 18 6 0.000000198 -0.000001529 -0.000001854 19 6 0.000000030 -0.000000147 0.000000031 20 6 -0.000000522 0.000002753 0.000000680 21 6 0.000000181 -0.000001315 0.000004159 22 6 0.000000550 -0.000003112 -0.000002113 23 6 -0.000000231 0.000001600 0.000000147 24 6 0.000000125 -0.000000795 -0.000001429 25 6 -0.000000025 0.000000386 0.000005694 26 6 0.000000248 -0.000001703 -0.000001987 27 6 -0.000000153 0.000000912 -0.000000843 28 6 0.000000049 -0.000001050 -0.000001628 29 6 -0.000000255 0.000001516 -0.000000447 30 6 -0.000000079 0.000000694 -0.000001111 31 6 -0.000000330 0.000001231 -0.000000641 32 1 0.000000178 -0.000001321 -0.000002100 33 1 0.000000302 -0.000001425 0.000001590 34 1 0.000000388 -0.000002522 0.000001087 35 1 -0.000000405 0.000002117 -0.000002639 36 1 -0.000000350 0.000001700 -0.000002961 37 1 -0.000000210 0.000000699 -0.000004314 38 1 -0.000000330 0.000001807 0.000001899 39 1 -0.000000560 0.000003232 0.000000744 40 1 0.000000181 -0.000001138 -0.000000193 41 1 -0.000000666 0.000004078 0.000000920 42 1 0.000000556 -0.000002713 0.000003649 43 1 0.000000696 -0.000004211 -0.000002233 44 1 -0.000000139 0.000001535 0.000006373 45 1 0.000000460 -0.000002982 -0.000002510 46 1 -0.000000261 0.000001591 -0.000000434 47 1 0.000000284 -0.000001767 -0.000002027 48 1 -0.000000497 0.000002857 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001756 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 0.000000083 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= 1.86D-11 DEPred=-8.80D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00307 0.00378 0.00487 0.00649 Eigenvalues --- 0.00882 0.00981 0.01177 0.01452 0.01504 Eigenvalues --- 0.01742 0.01879 0.01958 0.02100 0.02104 Eigenvalues --- 0.02149 0.02162 0.02179 0.02196 0.02208 Eigenvalues --- 0.02214 0.02218 0.02230 0.02242 0.02256 Eigenvalues --- 0.02273 0.02286 0.02293 0.02330 0.02472 Eigenvalues --- 0.02513 0.02709 0.02866 0.03474 0.03952 Eigenvalues --- 0.04962 0.05194 0.05293 0.05574 0.05613 Eigenvalues --- 0.05689 0.06031 0.06475 0.06544 0.06979 Eigenvalues --- 0.07750 0.08325 0.08470 0.09295 0.12296 Eigenvalues --- 0.14563 0.15257 0.15518 0.15899 0.15971 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16075 0.16153 0.16424 0.17094 Eigenvalues --- 0.17636 0.19595 0.20154 0.21967 0.22187 Eigenvalues --- 0.22807 0.23097 0.23330 0.23949 0.24038 Eigenvalues --- 0.24249 0.24777 0.24842 0.24951 0.25087 Eigenvalues --- 0.25461 0.25865 0.26099 0.26650 0.27386 Eigenvalues --- 0.28555 0.29188 0.29805 0.30491 0.32049 Eigenvalues --- 0.32447 0.32588 0.33439 0.34517 0.34532 Eigenvalues --- 0.34600 0.34644 0.34712 0.34931 0.35083 Eigenvalues --- 0.35434 0.35490 0.35551 0.35587 0.35660 Eigenvalues --- 0.35739 0.35794 0.36042 0.36065 0.36245 Eigenvalues --- 0.36296 0.40329 0.41477 0.42104 0.42643 Eigenvalues --- 0.42923 0.43547 0.44340 0.45957 0.46370 Eigenvalues --- 0.46563 0.46819 0.47473 0.47810 0.47903 Eigenvalues --- 0.48040 0.49269 0.50025 0.50174 0.51948 Eigenvalues --- 0.52450 0.53582 0.55069 0.56442 0.61177 Eigenvalues --- 0.64289 0.65123 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.29396510D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75900624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 0.00000 0.00000 -0.00003 -0.00003 -2.84258 D6 -0.75684 -0.00000 0.00000 -0.00003 -0.00003 -0.75687 D7 1.35651 -0.00000 0.00000 -0.00003 -0.00003 1.35649 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02819 0.00000 0.00000 0.00003 0.00003 -1.02816 D11 1.05799 0.00000 0.00000 0.00002 0.00002 1.05801 D12 3.12129 0.00000 0.00000 0.00002 0.00002 3.12131 D13 1.97289 0.00000 0.00000 0.00004 0.00004 1.97293 D14 -2.22412 0.00000 0.00000 0.00004 0.00004 -2.22408 D15 -0.16082 0.00000 0.00000 0.00004 0.00004 -0.16078 D16 -0.01610 -0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02890 -0.00000 0.00000 -0.00001 -0.00001 -3.02891 D19 0.11912 0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D22 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 0.00000 0.00000 -0.00000 -0.00000 0.01443 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13862 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1.20420 D48 -3.07064 0.00000 0.00000 0.00002 0.00002 -3.07062 D49 0.06470 0.00000 0.00000 0.00002 0.00002 0.06472 D50 1.14976 0.00000 0.00000 0.00002 0.00002 1.14977 D51 -1.99808 0.00000 0.00000 0.00002 0.00002 -1.99806 D52 -0.96892 0.00000 0.00000 0.00002 0.00002 -0.96891 D53 2.16642 0.00000 0.00000 0.00002 0.00002 2.16644 D54 1.11855 -0.00000 0.00000 0.00001 0.00001 1.11855 D55 -0.98377 -0.00000 0.00000 0.00001 0.00001 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00001 0.00001 -3.07158 D57 -1.07227 0.00000 0.00000 0.00001 0.00001 -1.07226 D58 3.10860 0.00000 0.00000 0.00001 0.00001 3.10860 D59 1.02079 0.00000 0.00000 0.00001 0.00001 1.02079 D60 -3.12403 0.00000 0.00000 0.00001 0.00001 -3.12403 D61 1.05684 0.00000 0.00000 0.00001 0.00001 1.05684 D62 -1.03097 0.00000 0.00000 0.00001 0.00001 -1.03097 D63 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93016 D64 -1.22183 0.00000 0.00000 0.00001 0.00001 -1.22181 D65 -2.17107 -0.00000 0.00000 0.00000 0.00000 -2.17107 D66 0.96014 0.00000 0.00000 0.00001 0.00001 0.96015 D67 -0.10462 0.00000 0.00000 0.00001 0.00001 -0.10462 D68 3.02658 0.00000 0.00000 0.00001 0.00001 3.02660 D69 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 0.00000 0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D89 -2.92651 -0.00000 0.00000 0.00000 0.00000 -2.92650 D90 0.21673 -0.00000 0.00000 0.00000 0.00000 0.21673 D91 0.22981 0.00000 0.00000 0.00001 0.00001 0.22982 D92 -2.91014 0.00000 0.00000 0.00001 0.00001 -2.91013 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.771727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762545 -1.702655 2.596014 2 9 0 -3.549732 -0.996879 1.767339 3 9 0 -6.992081 -0.956225 -1.397998 4 8 0 -0.814860 0.235580 -1.266453 5 7 0 -2.117971 2.018917 0.700395 6 7 0 1.555442 -1.053193 0.249999 7 7 0 -1.848178 2.725535 -0.421965 8 7 0 -3.657517 3.572053 0.624009 9 7 0 8.632055 0.992310 -1.669851 10 6 0 -1.513915 -0.222747 -0.135157 11 6 0 -0.878893 -1.581473 0.288195 12 6 0 -1.366012 0.817222 1.003244 13 6 0 -2.998721 -0.432974 -0.467666 14 6 0 -0.818776 -2.562067 -0.887502 15 6 0 0.489163 -1.409272 0.897551 16 6 0 -3.943088 -0.804495 0.487842 17 6 0 -3.470901 -0.248788 -1.767170 18 6 0 2.658555 -0.984807 1.075100 19 6 0 -5.286275 -0.986553 0.209004 20 6 0 -4.810142 -0.420926 -2.100099 21 6 0 -3.202359 2.529649 1.300681 22 6 0 2.416971 -1.301290 2.383371 23 6 0 -5.695613 -0.786896 -1.100011 24 6 0 3.953511 -0.574082 0.498798 25 6 0 -2.798461 3.644436 -0.421802 26 6 0 5.151753 -0.726336 1.207617 27 6 0 3.989659 -0.016988 -0.785353 28 6 0 6.357016 -0.323113 0.655863 29 6 0 5.189563 0.387733 -1.348605 30 6 0 6.378875 0.237090 -0.626850 31 6 0 7.624957 0.654489 -1.203851 32 1 0 -1.530691 -1.998305 1.060807 33 1 0 -0.311692 1.081028 1.105822 34 1 0 -1.733410 0.429166 1.952117 35 1 0 -0.159698 -2.178734 -1.667199 36 1 0 -1.814759 -2.714489 -1.309981 37 1 0 -0.436488 -3.527478 -0.547873 38 1 0 -1.011867 1.182573 -1.366763 39 1 0 -2.757882 0.030792 -2.532864 40 1 0 -5.983276 -1.271763 0.986510 41 1 0 -5.164127 -0.275518 -3.113353 42 1 0 -3.611458 2.120444 2.212984 43 1 0 3.101828 -1.308158 3.218274 44 1 0 -2.866380 4.390489 -1.200298 45 1 0 5.152419 -1.174186 2.195082 46 1 0 3.063239 0.096719 -1.335557 47 1 0 7.280156 -0.445766 1.210619 48 1 0 5.209112 0.820748 -2.342244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447533 0.000000 3 F 8.754628 4.676620 0.000000 4 O 4.600392 4.266424 6.292516 0.000000 5 N 5.073543 3.504759 6.083722 2.957512 0.000000 6 N 2.560131 5.326189 8.705483 3.094978 4.809852 7 N 5.960951 4.641627 6.400604 2.825028 1.353436 8 N 7.158791 4.711047 5.976047 4.773531 2.188211 9 N 9.348241 12.812770 15.747517 9.485756 11.055996 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108535 6.372224 2.392219 3.829886 12 C 3.662984 2.939972 6.368966 2.406990 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855145 14 C 3.920976 4.117780 6.399142 2.823198 5.019436 15 C 1.745161 4.152020 7.838610 3.014785 4.311438 16 C 5.233933 1.352351 3.588283 3.734316 3.368662 17 C 6.250853 3.613670 3.610466 2.745885 3.614109 18 C 2.534430 6.246772 9.962520 4.363121 5.654906 19 C 6.542083 2.333259 2.343746 4.864580 4.394595 20 C 7.399402 4.108216 2.353794 4.133794 4.587307 21 C 5.942284 3.574191 5.813449 4.189640 1.340555 22 C 1.715644 6.006138 10.146333 5.111547 5.867016 23 C 7.497134 3.587561 1.341006 4.989480 4.890150 24 C 3.981740 7.621457 11.115298 5.148692 6.605087 25 C 7.097841 5.186381 6.301229 4.033411 2.089188 26 C 4.705953 8.723664 12.422350 6.530450 7.787334 27 C 4.968840 8.019902 11.038846 4.835148 6.607231 28 C 6.079920 9.991646 13.521004 7.446022 8.792752 29 C 6.287148 9.380913 12.255656 6.006912 7.762681 30 C 6.759632 10.287470 13.446231 7.222113 8.782532 31 C 8.190714 11.680267 14.706797 8.450438 10.020602 32 H 2.775464 2.361899 6.079344 3.304360 4.075888 33 H 3.335197 3.903870 7.419374 2.568200 2.075248 34 H 3.345005 2.316630 6.387190 3.352671 2.059612 35 H 4.387729 4.968417 6.946111 2.533524 5.201981 36 H 4.787807 3.928131 5.468446 3.115220 5.151570 37 H 3.827752 4.632108 7.092944 3.849692 5.928579 38 H 5.213126 4.584034 6.351251 0.972456 2.489193 39 H 6.457835 4.491646 4.493391 2.328319 3.849167 40 H 6.948544 2.570485 2.608281 5.836133 5.084389 41 H 8.352187 5.191126 2.597542 4.752724 5.393345 42 H 5.821916 3.149622 5.825263 4.845633 2.128084 43 H 2.452566 6.815083 11.104991 6.151125 6.682473 44 H 8.044096 6.188504 6.756319 4.634262 3.130033 45 H 4.439709 8.714461 12.666752 7.041170 8.080134 46 H 4.897774 7.386156 10.110492 3.881200 5.889387 47 H 6.780733 10.858183 14.517651 8.492903 9.729326 48 H 7.108158 9.844277 12.366015 6.147193 8.023677 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979091 2.254853 0.000000 9 N 7.612382 10.695633 12.765204 0.000000 10 C 3.202957 2.980999 4.424010 10.333071 0.000000 11 C 2.491290 4.471483 5.864499 10.045718 1.558402 12 C 3.549749 2.430095 3.603319 10.350721 1.548989 13 C 4.651893 3.361847 4.203095 11.779288 1.536036 14 C 3.034390 5.406952 6.926077 10.127382 2.553755 15 C 1.297330 4.929596 6.487170 8.869376 2.546890 16 C 5.509287 4.204463 4.387969 12.884811 2.574381 17 C 5.475414 3.645464 4.511252 12.166812 2.548321 18 C 1.379249 6.026482 7.801360 6.864871 4.410778 19 C 6.842164 5.098846 4.858598 14.183297 3.864265 20 C 6.814938 4.635686 4.969225 13.523129 3.842576 21 C 6.047921 2.199929 1.323503 12.298000 3.533859 22 C 2.314101 6.502055 7.983998 7.766368 4.791462 23 C 7.380463 5.253539 5.111410 14.448956 4.328487 24 C 2.458086 6.737572 8.667979 5.389378 5.515260 25 C 6.440147 1.321899 1.355337 11.800343 4.085012 26 C 3.735951 7.973079 9.819368 4.831776 6.818195 27 C 2.840966 6.460172 8.564275 4.832479 5.545667 28 C 4.873690 8.819364 10.745427 3.509286 7.911216 29 C 4.223581 7.473539 9.607389 3.509909 6.839720 30 C 5.069438 8.597600 10.649684 2.595193 7.921449 31 C 6.470616 9.728354 11.796078 1.159968 9.242869 32 H 3.327891 4.961257 5.978551 10.939912 2.140845 33 H 2.962012 2.720171 4.199035 9.364979 2.164532 34 H 3.988877 3.304958 3.917116 10.994483 2.197699 35 H 2.807881 5.334175 7.110269 9.346145 2.829655 36 H 4.068377 5.512127 6.830570 11.090797 2.771191 37 H 3.275129 6.411622 7.883634 10.194400 3.500348 38 H 3.768772 1.993186 4.083167 9.650559 1.934899 39 H 5.246342 3.541905 4.828635 11.462982 2.713067 40 H 7.577762 5.921252 5.385454 15.026316 4.725860 41 H 7.554436 5.219713 5.571494 13.929311 4.711314 42 H 6.373550 3.227731 2.152703 12.893902 3.924793 43 H 3.356631 7.350142 8.731289 7.731062 5.807642 44 H 7.161671 2.101097 2.150310 11.999254 4.923985 45 H 4.090994 8.430013 10.129660 5.633762 7.125676 46 H 2.471789 5.645116 7.815779 5.650269 4.742717 47 H 5.836447 9.800457 11.667033 3.491819 8.899244 48 H 4.855995 7.557845 9.746047 3.492575 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532137 3.910753 3.075949 0.000000 15 C 1.507497 2.900021 3.870699 2.495207 0.000000 16 C 3.167466 3.088191 1.393862 3.839525 4.492044 17 C 3.566382 3.638974 1.394844 3.627512 4.912186 18 C 3.672706 4.410171 5.889773 4.293180 2.217647 19 C 4.448057 4.387811 2.448925 4.862419 5.831679 20 C 4.744000 4.798519 2.438490 4.688911 6.168093 21 C 4.829591 2.528447 3.456249 6.032843 5.413405 22 C 3.915480 4.550143 6.181594 4.770559 2.436342 23 C 5.075358 5.073689 2.792552 5.194221 6.529093 24 C 4.940782 5.521551 7.020506 5.352442 3.585841 25 C 5.612393 3.475026 4.082582 6.531210 6.171639 26 C 6.159975 6.701164 8.326036 6.588373 4.722530 27 C 5.225220 5.707731 7.007955 5.441407 4.126026 28 C 7.353709 7.814487 9.423598 7.673779 5.972424 29 C 6.586581 6.977909 8.276328 6.709253 5.510735 30 C 7.537883 7.935807 9.402853 7.727186 6.302620 31 C 8.918587 9.259334 10.704536 9.041180 7.719751 32 H 1.093397 2.820927 2.634692 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183613 2.624183 34 H 2.746180 1.089004 2.863503 4.224627 3.071123 35 H 2.167379 4.190730 3.542120 1.090530 2.755184 36 H 2.171114 4.245629 2.704916 1.092567 3.447440 37 H 2.163716 4.705996 4.018386 1.092479 2.726330 38 H 3.224364 2.424012 2.714031 3.780120 3.754713 39 H 3.753448 3.880700 2.130288 3.631840 4.938100 40 H 5.161229 5.067866 3.424290 5.643480 6.474510 41 H 5.624880 5.706674 3.422490 5.391177 7.023705 42 H 4.987576 2.864243 3.752503 6.272002 5.568156 43 H 4.950374 5.420811 7.181142 5.813847 3.495997 44 H 6.467615 4.458132 4.880580 7.254555 7.021244 45 H 6.338677 6.919258 8.607015 6.861757 4.846113 46 H 4.581846 5.060374 6.146639 4.726515 3.725675 47 H 8.289197 8.740387 10.414995 8.629806 6.866145 48 H 7.053629 7.377300 8.512014 7.063650 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630163 6.796356 0.000000 19 C 1.383853 2.783011 7.991899 0.000000 20 C 2.756148 1.390698 8.135189 2.424581 0.000000 21 C 3.510827 4.147716 6.837587 4.230621 4.780813 22 C 6.655087 7.280233 1.367515 8.010426 8.550305 23 C 2.364938 2.384115 8.634952 1.385980 1.384979 24 C 7.899967 7.769319 1.475714 9.253527 9.142174 25 C 4.683013 4.173654 7.310925 5.294638 4.836394 26 C 9.123613 9.133869 2.510061 10.488917 10.501125 27 C 8.072773 7.528456 2.483908 9.379326 8.906640 28 C 10.312715 10.122478 3.780504 11.670735 11.502622 29 C 9.391446 8.693905 3.763538 10.679794 10.060456 30 C 10.434095 9.927461 4.269713 11.758898 11.304758 31 C 11.781770 11.146806 5.704915 13.091566 12.513651 32 H 2.751931 3.850023 4.310124 3.981661 4.820192 33 H 4.138132 4.472482 3.618146 5.461287 5.724496 34 H 2.923815 4.160721 4.696577 4.203041 5.158430 35 H 4.565827 3.833895 4.109528 5.587775 4.990384 36 H 3.377873 3.005247 5.356393 4.164673 3.854483 37 H 4.558902 4.630783 4.321864 5.527169 5.584705 38 H 3.997507 2.873320 4.912456 5.045664 4.187588 39 H 3.350684 1.082981 6.586853 3.865954 2.145486 40 H 2.151599 3.865393 8.647047 1.082437 3.409886 41 H 3.839188 2.163316 8.901718 3.399787 1.083112 42 H 3.411944 4.634075 7.088754 4.058865 5.147630 43 H 7.572303 8.317312 2.212293 8.917366 9.574526 44 H 5.567493 4.712715 8.037173 6.062558 5.266647 45 H 9.261726 9.535064 2.740361 10.627608 10.875137 46 H 7.295587 6.557488 2.672964 8.559996 7.927334 47 H 11.252213 11.157565 4.654904 12.617879 12.535421 48 H 9.716664 8.764544 4.630725 10.951180 10.098804 21 22 23 24 25 21 C 0.000000 22 C 6.886594 0.000000 23 C 4.793653 8.843787 0.000000 24 C 7.841087 2.537992 9.782999 0.000000 25 C 2.091132 7.715564 5.337617 8.014520 0.000000 26 C 8.966676 3.031832 11.090273 1.400496 9.217622 27 C 7.909616 3.763455 9.720919 1.400251 7.721189 28 C 9.996784 4.411924 12.188685 2.421671 10.036213 29 C 9.057090 4.946485 10.951192 2.421943 8.676036 30 C 10.038488 5.208141 12.127064 2.794185 9.791605 31 C 11.270300 6.619392 13.398729 4.229410 10.871937 32 H 4.832637 4.221261 4.845949 5.693921 5.970418 33 H 3.239202 3.840985 6.110765 4.615173 3.884420 34 H 2.644656 4.517313 5.147168 5.954806 4.136156 35 H 6.343105 4.880190 5.736312 4.917818 6.513324 36 H 6.020131 5.791849 4.338287 6.412952 6.495572 37 H 6.910571 4.657288 5.956009 5.393529 7.551898 38 H 3.705149 5.655971 5.087970 5.587587 3.185222 39 H 4.597599 7.261054 3.369264 7.389157 4.185290 40 H 4.720481 8.515647 2.161346 9.973182 6.024566 41 H 5.585803 9.420150 2.144185 9.811630 5.311013 42 H 1.080327 6.933921 4.875681 8.211436 3.150494 43 H 7.625529 1.079879 9.813983 2.942751 8.520079 44 H 3.135364 8.552943 5.900841 8.604929 1.080400 45 H 9.182628 2.744865 11.344048 2.162148 9.658348 46 H 7.219877 4.025235 8.806460 2.146489 6.912363 47 H 10.896987 5.075218 13.184307 3.404368 10.998776 48 H 9.324381 5.884771 11.092370 3.404938 8.705316 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804008 6.148837 8.073795 7.527301 8.390853 33 H 5.755533 4.825329 6.829768 6.063718 6.962619 34 H 7.021036 6.359742 8.228074 7.669683 8.514525 35 H 6.211726 4.761088 7.162926 5.941619 7.047799 36 H 7.669638 6.422072 8.738485 7.660665 8.735795 37 H 6.492810 5.654265 7.607143 6.900905 7.786359 38 H 6.947055 5.176123 7.788359 6.252186 7.487621 39 H 8.782185 6.970322 9.663053 8.043118 9.335725 40 H 11.150572 10.206537 12.381117 11.534254 12.557959 41 H 11.193364 9.448715 12.122128 10.523931 11.818898 42 H 9.268700 8.446042 10.381044 9.651175 10.555493 43 H 2.929753 4.299347 4.258229 5.300101 5.283162 44 H 9.811749 8.161085 10.523042 8.996792 10.151566 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871819 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276890 3.312141 0.000000 34 H 9.878762 2.593867 1.778320 0.000000 35 H 8.297149 3.058463 4.282382 4.730451 0.000000 36 H 10.023448 2.492839 4.743550 4.531056 1.775913 37 H 9.105276 2.474571 4.897817 4.856644 1.774434 38 H 8.654486 4.034881 2.571816 3.478968 3.480638 39 H 10.486115 4.305543 4.508534 4.617716 3.518798 40 H 13.917332 4.512083 6.141394 4.678345 6.463655 41 H 12.964249 5.795987 6.571741 6.158359 5.545981 42 H 11.835574 4.756175 3.632445 2.540775 6.741915 43 H 6.623131 5.156666 4.671486 5.291595 5.938291 44 H 11.136690 6.907485 4.774637 5.187815 7.120310 45 H 4.583693 6.828595 6.010739 7.074207 6.644164 46 H 4.597578 5.588907 4.280111 5.824703 3.959166 47 H 2.675652 8.947841 7.744561 9.086237 8.163115 48 H 2.675797 8.059328 6.514306 8.172728 6.186816 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979316 4.815208 0.000000 39 H 3.149840 4.689387 2.394777 0.000000 40 H 4.973114 6.181378 6.023004 4.948314 0.000000 41 H 4.518739 6.285500 4.734751 2.494155 4.297952 42 H 6.246278 7.042855 4.522397 5.255313 4.317039 43 H 6.830496 5.623960 6.644456 8.318928 9.355277 44 H 7.183220 8.308083 3.709131 4.560094 6.823362 45 H 7.949815 6.655649 7.499298 9.293993 11.201512 46 H 5.630134 5.099347 4.217409 5.943344 9.439501 47 H 9.706596 8.493282 8.834706 10.723944 13.291016 48 H 7.930840 7.348444 6.307381 8.008330 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043284 0.000000 43 H 10.463358 7.604876 0.000000 44 H 5.541754 4.166382 9.360442 0.000000 45 H 11.636933 9.362716 2.295603 10.334183 0.000000 46 H 8.425477 7.825548 4.765768 7.322236 4.294797 47 H 13.175200 11.234653 4.715169 11.495829 2.455001 48 H 10.459468 10.012081 6.316031 8.902845 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627303 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0282100712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9860899768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 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 3.66D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2599 192. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003299 -0.000002307 2 9 0.000000346 -0.000002233 -0.000000303 3 9 -0.000000644 0.000001943 0.000000287 4 8 -0.000000477 0.000001707 0.000000329 5 7 -0.000000168 -0.000000808 0.000003699 6 7 -0.000000354 -0.000000595 -0.000001324 7 7 -0.000000006 0.000000590 0.000004111 8 7 0.000000443 -0.000000907 0.000005169 9 7 -0.000000618 0.000001773 -0.000000417 10 6 -0.000000057 0.000000103 0.000000496 11 6 0.000000141 -0.000000426 -0.000001691 12 6 0.000000242 -0.000001235 0.000001177 13 6 -0.000000289 0.000000507 0.000000322 14 6 -0.000000320 0.000001170 -0.000002959 15 6 0.000000346 -0.000001010 -0.000002026 16 6 0.000000616 -0.000000391 -0.000000354 17 6 -0.000000402 0.000002406 0.000000535 18 6 0.000000318 -0.000001195 -0.000001487 19 6 -0.000000521 -0.000000166 -0.000000439 20 6 -0.000000359 0.000002766 0.000000557 21 6 0.000000658 -0.000002016 0.000003980 22 6 0.000000604 -0.000003335 -0.000002058 23 6 0.000000205 0.000001404 0.000000989 24 6 0.000000119 -0.000000904 -0.000001606 25 6 -0.000000050 0.000000906 0.000005321 26 6 0.000000310 -0.000001538 -0.000002065 27 6 -0.000000212 0.000000844 -0.000000778 28 6 -0.000000052 -0.000001044 -0.000001877 29 6 -0.000000127 0.000001497 -0.000000314 30 6 -0.000000149 0.000000571 -0.000000930 31 6 0.000000186 0.000001503 -0.000000861 32 1 0.000000246 -0.000001491 -0.000002036 33 1 0.000000292 -0.000001408 0.000001575 34 1 0.000000392 -0.000002425 0.000000975 35 1 -0.000000455 0.000002094 -0.000002579 36 1 -0.000000402 0.000001672 -0.000003011 37 1 -0.000000180 0.000000639 -0.000004360 38 1 -0.000000073 0.000001809 0.000001803 39 1 -0.000000470 0.000003331 0.000000828 40 1 0.000000306 -0.000001158 -0.000000164 41 1 -0.000000720 0.000004109 0.000000889 42 1 0.000000401 -0.000002764 0.000003665 43 1 0.000000712 -0.000004284 -0.000002281 44 1 -0.000000170 0.000001622 0.000006371 45 1 0.000000447 -0.000003027 -0.000002402 46 1 -0.000000307 0.000001617 -0.000000429 47 1 0.000000258 -0.000001778 -0.000002041 48 1 -0.000000482 0.000002853 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000114 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= 5.46D-12 DEPred=-3.77D-11 R=-1.45D-01 Trust test=-1.45D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00312 0.00353 0.00506 0.00614 Eigenvalues --- 0.00882 0.00980 0.01183 0.01458 0.01502 Eigenvalues --- 0.01743 0.01879 0.01961 0.02099 0.02104 Eigenvalues --- 0.02149 0.02162 0.02180 0.02196 0.02208 Eigenvalues --- 0.02212 0.02217 0.02228 0.02242 0.02256 Eigenvalues --- 0.02273 0.02286 0.02293 0.02330 0.02477 Eigenvalues --- 0.02515 0.02717 0.02867 0.03502 0.03938 Eigenvalues --- 0.04954 0.05224 0.05293 0.05574 0.05614 Eigenvalues --- 0.05693 0.06033 0.06493 0.06541 0.07043 Eigenvalues --- 0.07707 0.08310 0.08476 0.09311 0.12334 Eigenvalues --- 0.14485 0.15220 0.15565 0.15915 0.15970 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16079 0.16159 0.16441 0.17097 Eigenvalues --- 0.17576 0.19577 0.20363 0.21957 0.22209 Eigenvalues --- 0.22814 0.23019 0.23308 0.23957 0.24057 Eigenvalues --- 0.24222 0.24724 0.24834 0.24992 0.25150 Eigenvalues --- 0.25383 0.25862 0.26119 0.26616 0.27377 Eigenvalues --- 0.28540 0.29198 0.29819 0.30497 0.32026 Eigenvalues --- 0.32425 0.32649 0.33771 0.34516 0.34527 Eigenvalues --- 0.34599 0.34669 0.34818 0.34944 0.35057 Eigenvalues --- 0.35438 0.35489 0.35552 0.35589 0.35647 Eigenvalues --- 0.35726 0.35793 0.36043 0.36064 0.36254 Eigenvalues --- 0.36511 0.40355 0.41467 0.42098 0.42625 Eigenvalues --- 0.42919 0.43541 0.44216 0.45888 0.46494 Eigenvalues --- 0.46682 0.46839 0.47501 0.47798 0.47894 Eigenvalues --- 0.48012 0.49267 0.49861 0.50147 0.52025 Eigenvalues --- 0.52441 0.53564 0.55116 0.56436 0.61270 Eigenvalues --- 0.64295 0.65666 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.75292590D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81890348D-03 Quartic linear search produced a step of -0.53258. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87505 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21412 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 -0.00000 0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A82 2.09245 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13920 -0.00000 -0.00000 -0.00000 -0.00001 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84258 -0.00000 0.00001 0.00000 0.00002 -2.84256 D6 -0.75687 0.00000 0.00002 0.00000 0.00002 -0.75685 D7 1.35649 0.00000 0.00001 0.00000 0.00002 1.35650 D8 3.03736 0.00000 -0.00000 0.00000 -0.00000 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 0.00000 0.00992 D10 -1.02816 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-0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.104410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702643 2.596020 2 9 0 -3.549735 -0.996909 1.767333 3 9 0 -6.992076 -0.956233 -1.398013 4 8 0 -0.814860 0.235591 -1.266440 5 7 0 -2.117985 2.018919 0.700403 6 7 0 1.555444 -1.053185 0.250004 7 7 0 -1.848171 2.725546 -0.421947 8 7 0 -3.657535 3.572048 0.623995 9 7 0 8.632059 0.992285 -1.669873 10 6 0 -1.513918 -0.222742 -0.135147 11 6 0 -0.878891 -1.581467 0.288204 12 6 0 -1.366027 0.817225 1.003257 13 6 0 -2.998721 -0.432974 -0.467663 14 6 0 -0.818773 -2.562059 -0.887495 15 6 0 0.489166 -1.409262 0.897558 16 6 0 -3.943088 -0.804512 0.487837 17 6 0 -3.470898 -0.248773 -1.767167 18 6 0 2.658559 -0.984800 1.075103 19 6 0 -5.286274 -0.986574 0.208993 20 6 0 -4.810138 -0.420914 -2.100101 21 6 0 -3.202388 2.529642 1.300669 22 6 0 2.416977 -1.301284 2.383374 23 6 0 -5.695609 -0.786901 -1.100020 24 6 0 3.953516 -0.574082 0.498796 25 6 0 -2.798457 3.644443 -0.421797 26 6 0 5.151758 -0.726327 1.207617 27 6 0 3.989664 -0.017001 -0.785360 28 6 0 6.357020 -0.323111 0.655858 29 6 0 5.189568 0.387713 -1.348617 30 6 0 6.378880 0.237078 -0.626861 31 6 0 7.624962 0.654470 -1.203867 32 1 0 -1.530686 -1.998302 1.060816 33 1 0 -0.311708 1.081033 1.105847 34 1 0 -1.733435 0.429166 1.952125 35 1 0 -0.159700 -2.178721 -1.667195 36 1 0 -1.814756 -2.714486 -1.309970 37 1 0 -0.436477 -3.527468 -0.547869 38 1 0 -1.011857 1.182587 -1.366742 39 1 0 -2.757878 0.030821 -2.532854 40 1 0 -5.983274 -1.271797 0.986495 41 1 0 -5.164121 -0.275493 -3.113354 42 1 0 -3.611506 2.120429 2.212960 43 1 0 3.101836 -1.308155 3.218275 44 1 0 -2.866363 4.390502 -1.200289 45 1 0 5.152423 -1.174165 2.195088 46 1 0 3.063244 0.096700 -1.335566 47 1 0 7.280160 -0.445758 1.210616 48 1 0 5.209117 0.820718 -2.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754636 4.676621 0.000000 4 O 4.600388 4.266424 6.292516 0.000000 5 N 5.073546 3.504778 6.083719 2.957510 0.000000 6 N 2.560130 5.326191 8.705484 3.094977 4.809861 7 N 5.960944 4.641653 6.400622 2.825027 1.353436 8 N 7.158800 4.711074 5.976036 4.773520 2.188211 9 N 9.348243 12.812782 15.747515 9.485759 11.056022 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372227 2.392219 3.829887 12 C 3.662987 2.939979 6.368962 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920977 4.117762 6.399139 2.823200 5.019435 15 C 1.745161 4.152019 7.838613 3.014781 4.311442 16 C 5.233938 1.352351 3.588283 3.734315 3.368671 17 C 6.250858 3.613671 3.610466 2.745883 3.614098 18 C 2.534430 6.246779 9.962523 4.363120 5.654918 19 C 6.542090 2.333259 2.343746 4.864580 4.394602 20 C 7.399408 4.108216 2.353794 4.133792 4.587297 21 C 5.942298 3.574211 5.813428 4.189631 1.340555 22 C 1.715644 6.006147 10.146341 5.111545 5.867028 23 C 7.497141 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621466 11.115300 5.148692 6.605105 25 C 7.097840 5.186412 6.301242 4.033405 2.089188 26 C 4.705953 8.723673 12.422353 6.530449 7.787348 27 C 4.968841 8.019913 11.038845 4.835151 6.607256 28 C 6.079920 9.991656 13.521006 7.446022 8.792770 29 C 6.287148 9.380924 12.255655 6.006916 7.762708 30 C 6.759633 10.287482 13.446231 7.222116 8.782556 31 C 8.190715 11.680280 14.706796 8.450442 10.020628 32 H 2.775464 2.361888 6.079353 3.304361 4.075890 33 H 3.335191 3.903873 7.419372 2.568205 2.075247 34 H 3.345019 2.316632 6.387179 3.352672 2.059612 35 H 4.387732 4.968400 6.946099 2.533523 5.201978 36 H 4.787807 3.928106 5.468441 3.115227 5.151569 37 H 3.827753 4.632091 7.092945 3.849692 5.928580 38 H 5.213114 4.584044 6.351263 0.972456 2.489188 39 H 6.457838 4.491645 4.493392 2.328317 3.849149 40 H 6.948550 2.570483 2.608283 5.836132 5.084400 41 H 8.352194 5.191126 2.597541 4.752723 5.393330 42 H 5.821941 3.149635 5.825223 4.845624 2.128084 43 H 2.452566 6.815094 11.105000 6.151124 6.682487 44 H 8.044091 6.188536 6.756343 4.634257 3.130033 45 H 4.439710 8.714468 12.666757 7.041168 8.080142 46 H 4.897775 7.386167 10.110491 3.881206 5.889416 47 H 6.780733 10.858192 14.517653 8.492902 9.729341 48 H 7.108159 9.844288 12.366012 6.147199 8.023709 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612382 10.695641 12.765232 0.000000 10 C 3.202961 2.981004 4.424006 10.333079 0.000000 11 C 2.491290 4.471485 5.864498 10.045717 1.558402 12 C 3.549763 2.430094 3.603318 10.350748 1.548989 13 C 4.651895 3.361861 4.203089 11.779292 1.536036 14 C 3.034388 5.406956 6.926070 10.127374 2.553754 15 C 1.297330 4.929592 6.487173 8.869376 2.546891 16 C 5.509288 4.204485 4.387979 12.884817 2.574380 17 C 5.475415 3.645468 4.511227 12.166810 2.548321 18 C 1.379249 6.026479 7.801373 6.864871 4.410783 19 C 6.842165 5.098870 4.858606 14.183301 3.864265 20 C 6.814939 4.635694 4.969199 13.523125 3.842575 21 C 6.047934 2.199929 1.323503 12.298037 3.533853 22 C 2.314101 6.502051 7.984014 7.766371 4.791465 23 C 7.380463 5.253556 5.111400 14.448955 4.328487 24 C 2.458086 6.737572 8.667997 5.389378 5.515265 25 C 6.440146 1.321899 1.355336 11.800354 4.085013 26 C 3.735951 7.973074 9.819383 4.831777 6.818199 27 C 2.840965 6.460182 8.564299 4.832479 5.545676 28 C 4.873691 8.819362 10.745446 3.509287 7.911222 29 C 4.223581 7.473550 9.607415 3.509909 6.839728 30 C 5.069439 8.597606 10.649709 2.595193 7.921456 31 C 6.470616 9.728361 11.796105 1.159968 9.242878 32 H 3.327891 4.961263 5.978554 10.939911 2.140846 33 H 2.962028 2.720165 4.199035 9.365013 2.164533 34 H 3.988897 3.304957 3.917117 10.994518 2.197698 35 H 2.807881 5.334174 7.110257 9.346139 2.829652 36 H 4.068377 5.512137 6.830561 11.090790 2.771191 37 H 3.275123 6.411624 7.883630 10.194382 3.500348 38 H 3.768763 1.993184 4.083157 9.650556 1.934901 39 H 5.246343 3.541898 4.828599 11.462977 2.713067 40 H 7.577762 5.921279 5.385472 15.026321 4.725859 41 H 7.554438 5.219716 5.571458 13.929303 4.711314 42 H 6.373570 3.227732 2.152703 12.893952 3.924785 43 H 3.356631 7.350138 8.731310 7.731066 5.807646 44 H 7.161666 2.101098 2.150310 11.999255 4.923988 45 H 4.090996 8.430002 10.129672 5.633763 7.125679 46 H 2.471787 5.645133 7.815804 5.650269 4.742727 47 H 5.836448 9.800452 11.667051 3.491821 8.899248 48 H 4.855993 7.557863 9.746076 3.492574 7.152576 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393861 3.839513 4.492045 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410187 5.889776 4.293178 2.217647 19 C 4.448056 4.387811 2.448925 4.862408 5.831680 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829589 2.528447 3.456237 6.032835 5.413412 22 C 3.915481 4.550156 6.181599 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194217 6.529096 24 C 4.940782 5.521571 7.020509 5.352438 3.585841 25 C 5.612394 3.475025 4.082590 6.531210 6.171637 26 C 6.159976 6.701181 8.326039 6.588372 4.722531 27 C 5.225219 5.707759 7.007959 5.441398 4.126026 28 C 7.353709 7.814506 9.423602 7.673776 5.972425 29 C 6.586580 6.977938 8.276333 6.709243 5.510735 30 C 7.537883 7.935832 9.402857 7.727180 6.302620 31 C 8.918587 9.259361 10.704540 9.041173 7.719751 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071137 35 H 2.167379 4.190731 3.542111 1.090530 2.755186 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224363 2.424009 2.714040 3.780124 3.754704 39 H 3.753456 3.880691 2.130287 3.631854 4.938103 40 H 5.161224 5.067866 3.424289 5.643465 6.474511 41 H 5.624887 5.706666 3.422489 5.391186 7.023710 42 H 4.987575 2.864246 3.752482 6.271992 5.568170 43 H 4.950374 5.420825 7.181148 5.813846 3.495998 44 H 6.467617 4.458132 4.880593 7.254556 7.021240 45 H 6.338679 6.919269 8.607018 6.861760 4.846114 46 H 4.581845 5.060404 6.146644 4.726502 3.725673 47 H 8.289197 8.740405 10.414998 8.629804 6.866145 48 H 7.053628 7.377331 8.512019 7.063637 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796358 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510828 4.147687 6.837608 4.230616 4.780782 22 C 6.655094 7.280237 1.367515 8.010434 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769320 1.475714 9.253532 9.142174 25 C 4.683035 4.173647 7.310926 5.294662 4.836392 26 C 9.123618 9.133870 2.510061 10.488922 10.501126 27 C 8.072779 7.528456 2.483908 9.379330 8.906638 28 C 10.312721 10.122478 3.780504 11.670740 11.502622 29 C 9.391452 8.693904 3.763538 10.679798 10.060454 30 C 10.434102 9.927461 4.269714 11.758903 11.304756 31 C 11.781777 11.146805 5.704916 13.091571 12.513649 32 H 2.751931 3.850034 4.310123 3.981663 4.820203 33 H 4.138132 4.472480 3.618163 5.461287 5.724493 34 H 2.923810 4.160711 4.696603 4.203034 5.158418 35 H 4.565812 3.833892 4.109529 5.587760 4.990378 36 H 3.377855 3.005258 5.356392 4.164657 3.854490 37 H 4.558892 4.630792 4.321858 5.527162 5.584713 38 H 3.997517 2.873328 4.912446 5.045676 4.187597 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411932 4.634038 7.088786 4.058842 5.147586 43 H 7.572312 8.317317 2.212293 8.917376 9.574532 44 H 5.567520 4.712716 8.037167 6.062590 5.266654 45 H 9.261732 9.535066 2.740362 10.627614 10.875140 46 H 7.295593 6.557488 2.672965 8.560000 7.927331 47 H 11.252218 11.157565 4.654903 12.617884 12.535421 48 H 9.716670 8.764542 4.630725 10.951184 10.098800 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793633 8.843793 0.000000 24 C 7.841113 2.537993 9.783001 0.000000 25 C 2.091132 7.715566 5.337629 8.014523 0.000000 26 C 8.966701 3.031832 11.090276 1.400496 9.217621 27 C 7.909647 3.763456 9.720919 1.400251 7.721201 28 C 9.996813 4.411924 12.188687 2.421671 10.036215 29 C 9.057124 4.946486 10.951191 2.421943 8.676050 30 C 10.038521 5.208142 12.127065 2.794186 9.791614 31 C 11.270336 6.619394 13.398729 4.229411 10.871948 32 H 4.832638 4.221260 4.845956 5.693921 5.970424 33 H 3.239205 3.840993 6.110762 4.615198 3.884417 34 H 2.644658 4.517339 5.147158 5.954836 4.136157 35 H 6.343094 4.880191 5.736300 4.917817 6.513317 36 H 6.020119 5.791848 4.338281 6.412950 6.495575 37 H 6.910567 4.657284 5.956009 5.393518 7.551898 38 H 3.705140 5.655960 5.087982 5.587579 3.185215 39 H 4.597564 7.261056 3.369265 7.389156 4.185268 40 H 4.720484 8.515654 2.161347 9.973187 6.024597 41 H 5.585766 9.420155 2.144185 9.811630 5.311002 42 H 1.080328 6.933958 4.875643 8.211474 3.150495 43 H 7.625558 1.079879 9.813991 2.942752 8.520084 44 H 3.135364 8.552939 5.900864 8.604925 1.080400 45 H 9.182649 2.744864 11.344052 2.162148 9.658342 46 H 7.219909 4.025238 8.806460 2.146489 6.912380 47 H 10.897014 5.075218 13.184309 3.404368 10.998775 48 H 9.324418 5.884773 11.092369 3.404938 8.705334 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755551 4.825365 6.829792 6.063755 6.962651 34 H 7.021063 6.359776 8.228104 7.669718 8.514559 35 H 6.211728 4.761080 7.162925 5.941611 7.047794 36 H 7.669637 6.422066 8.738483 7.660658 8.735791 37 H 6.492804 5.654247 7.607133 6.900886 7.786344 38 H 6.947044 5.176121 7.788350 6.252186 7.487617 39 H 8.782183 6.970319 9.663050 8.043115 9.335722 40 H 11.150577 10.206541 12.381123 11.534259 12.557965 41 H 11.193364 9.448712 12.122125 10.523926 11.818894 42 H 9.268739 8.446083 10.381088 9.651220 10.555539 43 H 2.929752 4.299350 4.258229 5.300103 5.283165 44 H 9.811739 8.161088 10.523034 8.996797 10.151565 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276924 3.312135 0.000000 34 H 9.878797 2.593866 1.778320 0.000000 35 H 8.297144 3.058463 4.282390 4.730453 0.000000 36 H 10.023442 2.492838 4.743553 4.531051 1.775913 37 H 9.105259 2.474573 4.897819 4.856647 1.774434 38 H 8.654483 4.034882 2.571812 3.478964 3.480637 39 H 10.486111 4.305556 4.508530 4.617705 3.518803 40 H 13.917338 4.512082 6.141394 4.678339 6.463637 41 H 12.964244 5.796000 6.571737 6.158346 5.545979 42 H 11.835623 4.756175 3.632453 2.540780 6.741904 43 H 6.623134 5.156665 4.671494 5.291622 5.938292 44 H 11.136690 6.907493 4.774633 5.187816 7.120304 45 H 4.583693 6.828596 6.010748 7.074231 6.644171 46 H 4.597578 5.588906 4.280154 5.824738 3.959152 47 H 2.675653 8.947840 7.744581 9.086265 8.163117 48 H 2.675797 8.059326 6.514347 8.172764 6.186803 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815209 0.000000 39 H 3.149863 4.689402 2.394780 0.000000 40 H 4.973092 6.181366 6.023015 4.948314 0.000000 41 H 4.518752 6.285513 4.734760 2.494156 4.297952 42 H 6.246259 7.042850 4.522388 5.255273 4.317024 43 H 6.830495 5.623954 6.644445 8.318931 9.355287 44 H 7.183228 8.308084 3.709127 4.560079 6.823400 45 H 7.949818 6.655649 7.499284 9.293993 11.201518 46 H 5.630125 5.099325 4.217413 5.943341 9.439505 47 H 9.706595 8.493274 8.834695 10.723941 13.291022 48 H 7.930831 7.348421 6.307385 8.008325 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043234 0.000000 43 H 10.463363 7.604921 0.000000 44 H 5.541752 4.166382 9.360439 0.000000 45 H 11.636935 9.362753 2.295599 10.334169 0.000000 46 H 8.425473 7.825587 4.765772 7.322246 4.294798 47 H 13.175198 11.234697 4.715168 11.495817 2.455000 48 H 10.459461 10.012127 6.316034 8.902856 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0274834245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853633426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000003376 -0.000002228 2 9 0.000000372 -0.000002212 -0.000000377 3 9 -0.000000332 0.000001916 0.000000395 4 8 -0.000000258 0.000001613 0.000000564 5 7 0.000000304 -0.000000862 0.000003266 6 7 -0.000000040 -0.000000414 -0.000001577 7 7 0.000000168 0.000000729 0.000004143 8 7 0.000000128 -0.000000851 0.000005360 9 7 -0.000000328 0.000001856 -0.000000510 10 6 -0.000000043 0.000000196 0.000000157 11 6 0.000000060 -0.000000396 -0.000001681 12 6 0.000000235 -0.000001256 0.000001461 13 6 -0.000000081 0.000000648 0.000000242 14 6 -0.000000249 0.000001131 -0.000002979 15 6 0.000000224 -0.000001184 -0.000001849 16 6 0.000000040 -0.000000562 -0.000000092 17 6 -0.000000391 0.000002328 0.000000539 18 6 0.000000189 -0.000001484 -0.000001755 19 6 0.000000026 -0.000000175 -0.000000017 20 6 -0.000000508 0.000002772 0.000000636 21 6 0.000000266 -0.000001637 0.000003957 22 6 0.000000492 -0.000003146 -0.000002037 23 6 -0.000000196 0.000001525 0.000000393 24 6 0.000000112 -0.000000758 -0.000001470 25 6 -0.000000054 0.000000572 0.000005442 26 6 0.000000283 -0.000001709 -0.000001916 27 6 -0.000000175 0.000000888 -0.000000798 28 6 0.000000168 -0.000001041 -0.000001709 29 6 -0.000000257 0.000001580 -0.000000540 30 6 -0.000000125 0.000000587 -0.000000962 31 6 -0.000000251 0.000001340 -0.000000705 32 1 0.000000185 -0.000001347 -0.000002119 33 1 0.000000264 -0.000001448 0.000001559 34 1 0.000000455 -0.000002493 0.000001050 35 1 -0.000000417 0.000002104 -0.000002641 36 1 -0.000000356 0.000001697 -0.000002971 37 1 -0.000000209 0.000000682 -0.000004306 38 1 -0.000000247 0.000001752 0.000001852 39 1 -0.000000530 0.000003297 0.000000761 40 1 0.000000203 -0.000001150 -0.000000210 41 1 -0.000000678 0.000004087 0.000000885 42 1 0.000000530 -0.000002815 0.000003621 43 1 0.000000679 -0.000004240 -0.000002232 44 1 -0.000000128 0.000001573 0.000006374 45 1 0.000000457 -0.000002978 -0.000002527 46 1 -0.000000285 0.000001617 -0.000000423 47 1 0.000000251 -0.000001788 -0.000002057 48 1 -0.000000491 0.000002835 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001755 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 0.000000085 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= -2.27D-12 DEPred=-3.10D-11 R= 7.32D-02 Trust test= 7.32D-02 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00302 0.00324 0.00493 0.00631 Eigenvalues --- 0.00893 0.00979 0.01200 0.01461 0.01501 Eigenvalues --- 0.01747 0.01873 0.01964 0.02100 0.02106 Eigenvalues --- 0.02149 0.02162 0.02181 0.02195 0.02208 Eigenvalues --- 0.02210 0.02220 0.02224 0.02243 0.02255 Eigenvalues --- 0.02273 0.02286 0.02292 0.02329 0.02475 Eigenvalues --- 0.02515 0.02713 0.02839 0.03500 0.03927 Eigenvalues --- 0.04951 0.05278 0.05343 0.05579 0.05614 Eigenvalues --- 0.05699 0.06036 0.06499 0.06544 0.07001 Eigenvalues --- 0.07703 0.08337 0.08482 0.09322 0.12367 Eigenvalues --- 0.14679 0.15189 0.15502 0.15932 0.15972 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16027 0.16092 0.16166 0.16436 0.17080 Eigenvalues --- 0.17506 0.19597 0.20547 0.21985 0.22220 Eigenvalues --- 0.22848 0.23079 0.23319 0.23912 0.24035 Eigenvalues --- 0.24208 0.24735 0.24843 0.25006 0.25273 Eigenvalues --- 0.25520 0.25871 0.26212 0.26585 0.27445 Eigenvalues --- 0.28535 0.29214 0.29816 0.30620 0.31993 Eigenvalues --- 0.32563 0.32820 0.33952 0.34518 0.34529 Eigenvalues --- 0.34610 0.34678 0.34821 0.34993 0.35089 Eigenvalues --- 0.35460 0.35490 0.35560 0.35606 0.35659 Eigenvalues --- 0.35744 0.35786 0.36045 0.36068 0.36277 Eigenvalues --- 0.36515 0.40427 0.41538 0.42107 0.42642 Eigenvalues --- 0.42983 0.43561 0.44428 0.45948 0.46534 Eigenvalues --- 0.46634 0.46823 0.47539 0.47817 0.47944 Eigenvalues --- 0.48046 0.49269 0.49996 0.50170 0.52078 Eigenvalues --- 0.52472 0.53580 0.55132 0.56472 0.61246 Eigenvalues --- 0.64397 0.65612 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.66251675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84392131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 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 0.000206 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.468279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762566 -1.702603 2.596041 2 9 0 -3.549755 -0.996917 1.767324 3 9 0 -6.992048 -0.956258 -1.398074 4 8 0 -0.814845 0.235627 -1.266400 5 7 0 -2.118012 2.018930 0.700440 6 7 0 1.555450 -1.053167 0.250015 7 7 0 -1.848172 2.725583 -0.421888 8 7 0 -3.657626 3.571996 0.623972 9 7 0 8.632073 0.992208 -1.669928 10 6 0 -1.513916 -0.222719 -0.135121 11 6 0 -0.878885 -1.581441 0.288229 12 6 0 -1.366047 0.817241 1.003294 13 6 0 -2.998713 -0.432961 -0.467660 14 6 0 -0.818767 -2.562036 -0.887468 15 6 0 0.489173 -1.409234 0.897578 16 6 0 -3.943091 -0.804516 0.487823 17 6 0 -3.470872 -0.248757 -1.767170 18 6 0 2.658570 -0.984782 1.075108 19 6 0 -5.286271 -0.986590 0.208958 20 6 0 -4.810106 -0.420909 -2.100126 21 6 0 -3.202470 2.529598 1.300655 22 6 0 2.416993 -1.301252 2.383383 23 6 0 -5.695588 -0.786913 -1.100061 24 6 0 3.953526 -0.574080 0.498790 25 6 0 -2.798497 3.644440 -0.421775 26 6 0 5.151773 -0.726338 1.207602 27 6 0 3.989671 -0.017006 -0.785369 28 6 0 6.357036 -0.323142 0.655830 29 6 0 5.189575 0.387690 -1.348639 30 6 0 6.378892 0.237041 -0.626892 31 6 0 7.624974 0.654411 -1.203911 32 1 0 -1.530678 -1.998276 1.060843 33 1 0 -0.311732 1.081058 1.105896 34 1 0 -1.733460 0.429171 1.952156 35 1 0 -0.159695 -2.178699 -1.667169 36 1 0 -1.814751 -2.714464 -1.309941 37 1 0 -0.436472 -3.527444 -0.547839 38 1 0 -1.011844 1.182623 -1.366697 39 1 0 -2.757845 0.030850 -2.532845 40 1 0 -5.983281 -1.271825 0.986446 41 1 0 -5.164074 -0.275486 -3.113383 42 1 0 -3.611616 2.120356 2.212921 43 1 0 3.101856 -1.308122 3.218281 44 1 0 -2.866392 4.390507 -1.200260 45 1 0 5.152441 -1.174172 2.195074 46 1 0 3.063248 0.096706 -1.335567 47 1 0 7.280180 -0.445799 1.210580 48 1 0 5.209121 0.820689 -2.342284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447569 0.000000 3 F 8.754657 4.676620 0.000000 4 O 4.600371 4.266424 6.292516 0.000000 5 N 5.073543 3.504777 6.083726 2.957511 0.000000 6 N 2.560131 5.326209 8.705475 3.094964 4.809884 7 N 5.960929 4.641663 6.400653 2.825039 1.353437 8 N 7.158809 4.711035 5.975962 4.773496 2.188212 9 N 9.348243 12.812816 15.747494 9.485754 11.056090 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108526 6.372223 2.392219 3.829886 12 C 3.662984 2.939981 6.368967 2.406992 1.449561 13 C 5.014526 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117743 6.399112 2.823211 5.019436 15 C 1.745161 4.152036 7.838614 3.014769 4.311448 16 C 5.233961 1.352351 3.588282 3.734316 3.368674 17 C 6.250862 3.613670 3.610466 2.745884 3.614102 18 C 2.534430 6.246807 9.962523 4.363104 5.654945 19 C 6.542114 2.333259 2.343746 4.864580 4.394606 20 C 7.399418 4.108216 2.353794 4.133793 4.587303 21 C 5.942311 3.574170 5.813367 4.189610 1.340556 22 C 1.715644 6.006182 10.146353 5.111526 5.867042 23 C 7.497160 3.587561 1.341006 4.989479 4.890154 24 C 3.981741 7.621496 11.115293 5.148679 6.605145 25 C 7.097834 5.186399 6.301226 4.033394 2.089188 26 C 4.705953 8.723708 12.422350 6.530436 7.787392 27 C 4.968841 8.019938 11.038829 4.835142 6.607303 28 C 6.079921 9.991692 13.520999 7.446011 8.792823 29 C 6.287149 9.380951 12.255635 6.006909 7.762764 30 C 6.759633 10.287514 13.446215 7.222107 8.782614 31 C 8.190715 11.680312 14.706777 8.450435 10.020691 32 H 2.775468 2.361886 6.079361 3.304361 4.075880 33 H 3.335179 3.903877 7.419376 2.568204 2.075246 34 H 3.345025 2.316639 6.387190 3.352673 2.059613 35 H 4.387732 4.968385 6.946065 2.533537 5.201987 36 H 4.787810 3.928075 5.468405 3.115244 5.151565 37 H 3.827756 4.632071 7.092917 3.849701 5.928578 38 H 5.213094 4.584045 6.351270 0.972456 2.489191 39 H 6.457834 4.491645 4.493391 2.328317 3.849153 40 H 6.948583 2.570485 2.608281 5.836133 5.084404 41 H 8.352200 5.191126 2.597542 4.752722 5.393337 42 H 5.821964 3.149567 5.825132 4.845597 2.128083 43 H 2.452565 6.815134 11.105018 6.151104 6.682501 44 H 8.044080 6.188527 6.756335 4.634247 3.130033 45 H 4.439710 8.714505 12.666760 7.041154 8.080181 46 H 4.897775 7.386186 10.110470 3.881197 5.889459 47 H 6.780734 10.858231 14.517648 8.492891 9.729396 48 H 7.108159 9.844312 12.365986 6.147195 8.023767 6 7 8 9 10 6 N 0.000000 7 N 5.129819 0.000000 8 N 6.979121 2.254853 0.000000 9 N 7.612380 10.695687 12.765343 0.000000 10 C 3.202964 2.981014 4.423977 10.333091 0.000000 11 C 2.491289 4.471492 5.864472 10.045715 1.558402 12 C 3.549789 2.430093 3.603317 10.350804 1.548990 13 C 4.651893 3.361881 4.203036 11.779293 1.536036 14 C 3.034380 5.406972 6.926032 10.127353 2.553755 15 C 1.297330 4.929592 6.487176 8.869375 2.546890 16 C 5.509295 4.204504 4.387924 12.884831 2.574381 17 C 5.475402 3.645496 4.511163 12.166788 2.548321 18 C 1.379249 6.026485 7.801415 6.864871 4.410786 19 C 6.842167 5.098893 4.858541 14.183305 3.864266 20 C 6.814925 4.635725 4.969125 13.523097 3.842576 21 C 6.047962 2.199929 1.323503 12.298144 3.533825 22 C 2.314101 6.502043 7.984050 7.766371 4.791465 23 C 7.380457 5.253585 5.111327 14.448941 4.328488 24 C 2.458086 6.737590 8.668059 5.389378 5.515272 25 C 6.440160 1.321899 1.355337 11.800430 4.085001 26 C 3.735951 7.973093 9.819460 4.831777 6.818207 27 C 2.840965 6.460210 8.564363 4.832479 5.545684 28 C 4.873690 8.819390 10.745537 3.509286 7.911231 29 C 4.223580 7.473586 9.607495 3.509909 6.839738 30 C 5.069437 8.597641 10.649801 2.595193 7.921466 31 C 6.470615 9.728402 11.796208 1.159968 9.242888 32 H 3.327891 4.961264 5.978519 10.939910 2.140845 33 H 2.962063 2.720153 4.199050 9.365081 2.164533 34 H 3.988926 3.304958 3.917121 10.994579 2.197700 35 H 2.807871 5.334197 7.110228 9.346114 2.829655 36 H 4.068369 5.512156 6.830504 11.090768 2.771191 37 H 3.275114 6.411638 7.883592 10.194353 3.500348 38 H 3.768755 1.993196 4.083139 9.650562 1.934901 39 H 5.246323 3.541925 4.828542 11.462943 2.713067 40 H 7.577770 5.921301 5.385412 15.026335 4.725861 41 H 7.554418 5.219748 5.571385 13.929260 4.711314 42 H 6.373603 3.227731 2.152703 12.894074 3.924748 43 H 3.356632 7.350127 8.731356 7.731067 5.807646 44 H 7.161673 2.101097 2.150310 11.999322 4.923978 45 H 4.090995 8.430015 10.129746 5.633762 7.125685 46 H 2.471788 5.645161 7.815854 5.650269 4.742735 47 H 5.836447 9.800480 11.667149 3.491820 8.899258 48 H 4.855993 7.557905 9.746157 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528302 0.000000 14 C 1.532137 3.910755 3.075933 0.000000 15 C 1.507496 2.900036 3.870702 2.495205 0.000000 16 C 3.167461 3.088197 1.393862 3.839492 4.492054 17 C 3.566386 3.638971 1.394844 3.627506 4.912183 18 C 3.672706 4.410214 5.889778 4.293170 2.217647 19 C 4.448053 4.387816 2.448925 4.862383 5.831687 20 C 4.744004 4.798517 2.438490 4.688896 6.168093 21 C 4.829565 2.528446 3.456185 6.032799 5.413418 22 C 3.915480 4.550170 6.181605 4.770554 2.436343 23 C 5.075357 5.073690 2.792552 5.194193 6.529098 24 C 4.940781 5.521609 7.020511 5.352427 3.585841 25 C 5.612383 3.475023 4.082572 6.531197 6.171635 26 C 6.159975 6.701220 8.326043 6.588358 4.722531 27 C 5.225219 5.707802 7.007958 5.441386 4.126026 28 C 7.353707 7.814552 9.423606 7.673759 5.972424 29 C 6.586580 6.977986 8.276331 6.709228 5.510735 30 C 7.537881 7.935881 9.402857 7.727162 6.302619 31 C 8.918585 9.259414 10.704540 9.041153 7.719750 32 H 1.093397 2.820914 2.634703 2.149548 2.110315 33 H 2.842384 1.091653 3.462398 4.183625 2.624195 34 H 2.746181 1.089004 2.863503 4.224624 3.071150 35 H 2.167380 4.190742 3.542096 1.090530 2.755183 36 H 2.171114 4.245625 2.704896 1.092567 3.447439 37 H 2.163716 4.705998 4.018375 1.092479 2.726328 38 H 3.224362 2.424009 2.714043 3.780134 3.754692 39 H 3.753456 3.880694 2.130288 3.631851 4.938093 40 H 5.161223 5.067872 3.424290 5.643438 6.474522 41 H 5.624885 5.706671 3.422490 5.391169 7.023702 42 H 4.987540 2.864242 3.752412 6.271938 5.568178 43 H 4.950374 5.420839 7.181157 5.813842 3.495997 44 H 6.467608 4.458129 4.880580 7.254548 7.021234 45 H 6.338677 6.919303 8.607024 6.861746 4.846114 46 H 4.581846 5.060445 6.146640 4.726494 3.725674 47 H 8.289195 8.740451 10.415003 8.629786 6.866145 48 H 7.053628 7.377381 8.512015 7.063622 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630183 6.796347 0.000000 19 C 1.383853 2.783011 7.991915 0.000000 20 C 2.756147 1.390698 8.135181 2.424581 0.000000 21 C 3.510774 4.147632 6.837655 4.230556 4.780722 22 C 6.655115 7.280233 1.367515 8.010456 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899987 7.769305 1.475714 9.253541 9.142159 25 C 4.683020 4.173626 7.310946 5.294646 4.836372 26 C 9.123636 9.133858 2.510062 10.488936 10.501113 27 C 8.072788 7.528436 2.483908 9.379332 8.906615 28 C 10.312738 10.122463 3.780505 11.670752 11.502605 29 C 9.391461 8.693882 3.763538 10.679799 10.060427 30 C 10.434115 9.927441 4.269713 11.758908 11.304733 31 C 11.781790 11.146784 5.704915 13.091575 12.513622 32 H 2.751936 3.850042 4.310125 3.981669 4.820213 33 H 4.138136 4.472481 3.618195 5.461291 5.724495 34 H 2.923820 4.160718 4.696637 4.203044 5.158427 35 H 4.565792 3.833872 4.109518 5.587732 4.990351 36 H 3.377824 3.005247 5.356385 4.164619 3.854470 37 H 4.558872 4.630782 4.321848 5.527136 5.584696 38 H 3.997521 2.873334 4.912433 5.045681 4.187604 39 H 3.350684 1.082981 6.586834 3.865954 2.145485 40 H 2.151599 3.865393 8.647071 1.082437 3.409886 41 H 3.839187 2.163316 8.901703 3.399787 1.083112 42 H 3.411849 4.633965 7.088845 4.058750 5.147502 43 H 7.572337 8.317315 2.212293 8.917403 9.574536 44 H 5.567510 4.712701 8.037178 6.062580 5.266641 45 H 9.261752 9.535057 2.740363 10.627631 10.875132 46 H 7.295597 6.557465 2.672964 8.559997 7.927306 47 H 11.252238 11.157551 4.654904 12.617899 12.535406 48 H 9.716676 8.764517 4.630725 10.951180 10.098768 21 22 23 24 25 21 C 0.000000 22 C 6.886659 0.000000 23 C 4.793571 8.843805 0.000000 24 C 7.841179 2.537993 9.782997 0.000000 25 C 2.091132 7.715576 5.337611 8.014559 0.000000 26 C 8.966780 3.031833 11.090276 1.400497 9.217665 27 C 7.909714 3.763456 9.720907 1.400251 7.721244 28 C 9.996904 4.411925 12.188683 2.421671 10.036270 29 C 9.057205 4.946486 10.951176 2.421944 8.676105 30 C 10.038613 5.208142 12.127054 2.794186 9.791675 31 C 11.270436 6.619394 13.398716 4.229410 10.872017 32 H 4.832602 4.221263 4.845965 5.693922 5.970407 33 H 3.239223 3.841004 6.110766 4.615245 3.884418 34 H 2.644662 4.517364 5.147169 5.954880 4.136158 35 H 6.343069 4.880185 5.736270 4.917802 6.513312 36 H 6.020064 5.791845 4.338249 6.412939 6.495557 37 H 6.910531 4.657280 5.955986 5.393503 7.551885 38 H 3.705125 5.655940 5.087988 5.587571 3.185207 39 H 4.597517 7.261042 3.369264 7.389131 4.185248 40 H 4.720430 8.515685 2.161346 9.973204 6.024583 41 H 5.585707 9.420149 2.144185 9.811605 5.310982 42 H 1.080328 6.934016 4.875552 8.211553 3.150495 43 H 7.625609 1.079879 9.814008 2.942752 8.520096 44 H 3.135364 8.552940 5.900853 8.604951 1.080400 45 H 9.182725 2.744866 11.344056 2.162148 9.658381 46 H 7.219962 4.025236 8.806444 2.146489 6.912415 47 H 10.897112 5.075220 13.184308 3.404368 10.998834 48 H 9.324497 5.884773 11.092348 3.404938 8.705393 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720404 2.453959 2.454232 1.435225 32 H 6.804008 6.148837 8.073794 7.527300 8.390852 33 H 5.755598 4.825422 6.829847 6.063818 6.962712 34 H 7.021110 6.359822 8.228157 7.669770 8.514613 35 H 6.211711 4.761064 7.162905 5.941591 7.047772 36 H 7.669624 6.422054 8.738466 7.660643 8.735773 37 H 6.492784 5.654232 7.607110 6.900866 7.786320 38 H 6.947037 5.176119 7.788347 6.252188 7.487617 39 H 8.782159 6.970289 9.663023 8.043082 9.335691 40 H 11.150600 10.206550 12.381144 11.534267 12.557979 41 H 11.193341 9.448678 12.122097 10.523886 11.818857 42 H 9.268835 8.446160 10.381196 9.651311 10.555645 43 H 2.929755 4.299350 4.258232 5.300104 5.283166 44 H 9.811772 8.161122 10.523079 8.996842 10.151616 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392204 1.083471 3.871819 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276989 3.312123 0.000000 34 H 9.878855 2.593850 1.778320 0.000000 35 H 8.297120 3.058463 4.282409 4.730458 0.000000 36 H 10.023421 2.492838 4.743557 4.531041 1.775913 37 H 9.105232 2.474571 4.897825 4.856640 1.774434 38 H 8.654487 4.034881 2.571807 3.478966 3.480651 39 H 10.486078 4.305564 4.508530 4.617711 3.518790 40 H 13.917351 4.512087 6.141400 4.678350 6.463609 41 H 12.964203 5.796010 6.571739 6.158355 5.545950 42 H 11.835738 4.756124 3.632475 2.540783 6.741864 43 H 6.623135 5.156668 4.671502 5.291648 5.938286 44 H 11.136750 6.907479 4.774630 5.187817 7.120301 45 H 4.583692 6.828595 6.010787 7.074274 6.644154 46 H 4.597577 5.588908 4.280209 5.824780 3.959140 47 H 2.675652 8.947839 7.744635 9.086319 8.163095 48 H 2.675797 8.059327 6.514412 8.172817 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815217 0.000000 39 H 3.149868 4.689400 2.394786 0.000000 40 H 4.973052 6.181338 6.023021 4.948314 0.000000 41 H 4.518737 6.285497 4.734766 2.494155 4.297952 42 H 6.246181 7.042797 4.522369 5.255212 4.316935 43 H 6.830492 5.623950 6.644423 8.318917 9.355325 44 H 7.183216 8.308075 3.709120 4.560063 6.823392 45 H 7.949805 6.655630 7.499274 9.293972 11.201545 46 H 5.630116 5.099315 4.217412 5.943310 9.439508 47 H 9.706577 8.493249 8.834692 10.723915 13.291047 48 H 7.930815 7.348402 6.307391 8.008290 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043154 0.000000 43 H 10.463360 7.604993 0.000000 44 H 5.541740 4.166383 9.360441 0.000000 45 H 11.636917 9.362848 2.295603 10.334197 0.000000 46 H 8.425437 7.825646 4.765770 7.322272 4.294798 47 H 13.175170 11.234814 4.715172 11.495865 2.455000 48 H 10.459416 10.012214 6.316034 8.902906 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833698 0.0627300 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 3103.0276001638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854799495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. 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 3.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1350 251. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000303 -0.000003266 -0.000002418 2 9 0.000000312 -0.000002222 -0.000000183 3 9 -0.000000644 0.000001961 0.000000294 4 8 -0.000000441 0.000001788 0.000000646 5 7 -0.000000737 -0.000000805 0.000002987 6 7 -0.000000205 -0.000000663 -0.000001120 7 7 -0.000000109 0.000000057 0.000003760 8 7 0.000000637 -0.000000843 0.000005405 9 7 -0.000000838 0.000001748 -0.000000278 10 6 -0.000000043 -0.000000096 0.000000531 11 6 -0.000000021 -0.000000094 -0.000001896 12 6 0.000000514 -0.000001343 0.000001062 13 6 -0.000000360 0.000000672 0.000000192 14 6 -0.000000275 0.000001070 -0.000003048 15 6 0.000000467 -0.000001151 -0.000001911 16 6 0.000000868 -0.000000371 -0.000000172 17 6 -0.000000370 0.000002506 0.000000616 18 6 0.000000346 -0.000001187 -0.000001516 19 6 -0.000000678 -0.000000175 -0.000000521 20 6 -0.000000336 0.000002762 0.000000555 21 6 0.000001005 -0.000001731 0.000004207 22 6 0.000000666 -0.000003352 -0.000002153 23 6 0.000000221 0.000001435 0.000000894 24 6 0.000000188 -0.000000928 -0.000001588 25 6 0.000000023 0.000000788 0.000005669 26 6 0.000000224 -0.000001561 -0.000002272 27 6 -0.000000210 0.000000939 -0.000000717 28 6 -0.000000316 -0.000001033 -0.000001884 29 6 -0.000000135 0.000001362 -0.000000166 30 6 -0.000000191 0.000000627 -0.000000927 31 6 0.000000531 0.000001552 -0.000001080 32 1 0.000000240 -0.000001504 -0.000001965 33 1 0.000000304 -0.000001381 0.000001628 34 1 0.000000304 -0.000002471 0.000000996 35 1 -0.000000441 0.000002116 -0.000002564 36 1 -0.000000381 0.000001625 -0.000003006 37 1 -0.000000124 0.000000640 -0.000004416 38 1 -0.000000153 0.000001834 0.000001829 39 1 -0.000000566 0.000003271 0.000000767 40 1 0.000000323 -0.000001151 -0.000000139 41 1 -0.000000696 0.000004108 0.000000935 42 1 0.000000316 -0.000002656 0.000003632 43 1 0.000000740 -0.000004178 -0.000002294 44 1 -0.000000221 0.000001621 0.000006386 45 1 0.000000428 -0.000003054 -0.000002293 46 1 -0.000000325 0.000001581 -0.000000457 47 1 0.000000324 -0.000001745 -0.000002002 48 1 -0.000000469 0.000002897 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000140 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= -1.05D-11 DEPred=-5.47D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00312 0.00373 0.00510 0.00614 Eigenvalues --- 0.00882 0.00983 0.01184 0.01467 0.01495 Eigenvalues --- 0.01741 0.01876 0.01966 0.02096 0.02104 Eigenvalues --- 0.02148 0.02162 0.02175 0.02195 0.02208 Eigenvalues --- 0.02214 0.02218 0.02228 0.02243 0.02255 Eigenvalues --- 0.02273 0.02286 0.02293 0.02328 0.02472 Eigenvalues --- 0.02515 0.02707 0.02864 0.03506 0.03944 Eigenvalues --- 0.04963 0.05258 0.05297 0.05558 0.05613 Eigenvalues --- 0.05698 0.06032 0.06501 0.06537 0.07010 Eigenvalues --- 0.07740 0.08324 0.08463 0.09315 0.12324 Eigenvalues --- 0.14634 0.15146 0.15501 0.15949 0.15969 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16030 0.16095 0.16174 0.16433 0.17102 Eigenvalues --- 0.17501 0.19520 0.20238 0.21994 0.22181 Eigenvalues --- 0.22857 0.23041 0.23321 0.23995 0.24086 Eigenvalues --- 0.24226 0.24753 0.24835 0.25009 0.25221 Eigenvalues --- 0.25533 0.25867 0.26211 0.26645 0.27339 Eigenvalues --- 0.28527 0.29176 0.29844 0.30796 0.32050 Eigenvalues --- 0.32487 0.32857 0.33645 0.34517 0.34529 Eigenvalues --- 0.34611 0.34674 0.34781 0.34920 0.35094 Eigenvalues --- 0.35452 0.35489 0.35566 0.35598 0.35656 Eigenvalues --- 0.35737 0.35804 0.36046 0.36079 0.36232 Eigenvalues --- 0.36454 0.40393 0.41525 0.42108 0.42644 Eigenvalues --- 0.43062 0.43564 0.44337 0.46047 0.46491 Eigenvalues --- 0.46604 0.46816 0.47540 0.47818 0.47962 Eigenvalues --- 0.48042 0.49308 0.50008 0.50182 0.52106 Eigenvalues --- 0.52494 0.53571 0.55187 0.56454 0.61197 Eigenvalues --- 0.64473 0.65384 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.86100731D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73779501D-03 Quartic linear search produced a step of -0.40463. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 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D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 -0.00000 0.00000 0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000015 0.000004 NO Predicted change in Energy=-4.172146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762560 -1.702613 2.596036 2 9 0 -3.549747 -0.996931 1.767325 3 9 0 -6.992059 -0.956245 -1.398052 4 8 0 -0.814851 0.235611 -1.266412 5 7 0 -2.118003 2.018924 0.700425 6 7 0 1.555448 -1.053176 0.250012 7 7 0 -1.848161 2.725569 -0.421907 8 7 0 -3.657590 3.572015 0.623968 9 7 0 8.632067 0.992237 -1.669911 10 6 0 -1.513918 -0.222730 -0.135128 11 6 0 -0.878887 -1.581453 0.288223 12 6 0 -1.366044 0.817232 1.003282 13 6 0 -2.998717 -0.432969 -0.467660 14 6 0 -0.818770 -2.562048 -0.887475 15 6 0 0.489171 -1.409245 0.897572 16 6 0 -3.943089 -0.804524 0.487827 17 6 0 -3.470883 -0.248755 -1.767166 18 6 0 2.658566 -0.984788 1.075107 19 6 0 -5.286272 -0.986592 0.208969 20 6 0 -4.810119 -0.420901 -2.100114 21 6 0 -3.202445 2.529612 1.300650 22 6 0 2.416988 -1.301260 2.383381 23 6 0 -5.695596 -0.786907 -1.100045 24 6 0 3.953522 -0.574080 0.498792 25 6 0 -2.798470 3.644443 -0.421787 26 6 0 5.151767 -0.726333 1.207606 27 6 0 3.989668 -0.017003 -0.785366 28 6 0 6.357030 -0.323130 0.655839 29 6 0 5.189572 0.387699 -1.348632 30 6 0 6.378887 0.237056 -0.626882 31 6 0 7.624969 0.654434 -1.203897 32 1 0 -1.530679 -1.998289 1.060837 33 1 0 -0.311728 1.081046 1.105884 34 1 0 -1.733458 0.429167 1.952145 35 1 0 -0.159702 -2.178708 -1.667178 36 1 0 -1.814755 -2.714479 -1.309945 37 1 0 -0.436470 -3.527455 -0.547849 38 1 0 -1.011841 1.182610 -1.366705 39 1 0 -2.757859 0.030854 -2.532844 40 1 0 -5.983277 -1.271829 0.986462 41 1 0 -5.164094 -0.275471 -3.113368 42 1 0 -3.611591 2.120381 2.212921 43 1 0 3.101850 -1.308127 3.218280 44 1 0 -2.866362 4.390510 -1.200273 45 1 0 5.152435 -1.174169 2.195078 46 1 0 3.063246 0.096705 -1.335567 47 1 0 7.280173 -0.445783 1.210591 48 1 0 5.209118 0.820701 -2.342276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447554 0.000000 3 F 8.754652 4.676621 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073542 3.504789 6.083721 2.957508 0.000000 6 N 2.560130 5.326201 8.705480 3.094968 4.809877 7 N 5.960926 4.641674 6.400649 2.825033 1.353437 8 N 7.158805 4.711069 5.975984 4.773499 2.188211 9 N 9.348243 12.812805 15.747502 9.485755 11.056065 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372227 2.392219 3.829887 12 C 3.662982 2.939985 6.368962 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117740 6.399124 2.823208 5.019435 15 C 1.745161 4.152027 7.838616 3.014772 4.311446 16 C 5.233951 1.352351 3.588283 3.734315 3.368678 17 C 6.250862 3.613670 3.610466 2.745883 3.614091 18 C 2.534430 6.246796 9.962525 4.363108 5.654935 19 C 6.542106 2.333259 2.343746 4.864580 4.394608 20 C 7.399417 4.108216 2.353794 4.133792 4.587292 21 C 5.942308 3.574201 5.813378 4.189613 1.340555 22 C 1.715644 6.006168 10.146351 5.111530 5.867035 23 C 7.497154 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621485 11.115297 5.148682 6.605130 25 C 7.097831 5.186423 6.301239 4.033394 2.089188 26 C 4.705954 8.723695 12.422352 6.530439 7.787377 27 C 4.968841 8.019929 11.038835 4.835144 6.607285 28 C 6.079920 9.991679 13.521002 7.446014 8.792804 29 C 6.287148 9.380942 12.255642 6.006911 7.762743 30 C 6.759633 10.287503 13.446222 7.222109 8.782593 31 C 8.190715 11.680302 14.706784 8.450437 10.020668 32 H 2.775465 2.361880 6.079364 3.304362 4.075886 33 H 3.335176 3.903878 7.419372 2.568205 2.075246 34 H 3.345025 2.316640 6.387180 3.352672 2.059613 35 H 4.387736 4.968381 6.946074 2.533530 5.201980 36 H 4.787809 3.928073 5.468421 3.115243 5.151568 37 H 3.827758 4.632070 7.092934 3.849698 5.928580 38 H 5.213092 4.584050 6.351275 0.972456 2.489185 39 H 6.457837 4.491645 4.493391 2.328316 3.849138 40 H 6.948570 2.570483 2.608283 5.836132 5.084409 41 H 8.352201 5.191126 2.597541 4.752723 5.393323 42 H 5.821963 3.149606 5.825145 4.845603 2.128084 43 H 2.452566 6.815119 11.105014 6.151108 6.682494 44 H 8.044077 6.188552 6.756351 4.634247 3.130034 45 H 4.439710 8.714491 12.666760 7.041157 8.080167 46 H 4.897775 7.386179 10.110478 3.881200 5.889442 47 H 6.780733 10.858216 14.517651 8.492894 9.729376 48 H 7.108158 9.844304 12.365995 6.147196 8.023744 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612382 10.695660 12.765297 0.000000 10 C 3.202964 2.981012 4.423986 10.333088 0.000000 11 C 2.491290 4.471489 5.864482 10.045717 1.558402 12 C 3.549783 2.430093 3.603317 10.350788 1.548989 13 C 4.651895 3.361879 4.203054 11.779293 1.536036 14 C 3.034383 5.406967 6.926044 10.127363 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546890 16 C 5.509292 4.204509 4.387954 12.884826 2.574380 17 C 5.475409 3.645484 4.511171 12.166796 2.548321 18 C 1.379249 6.026474 7.801398 6.864871 4.410785 19 C 6.842167 5.098897 4.858573 14.183304 3.864265 20 C 6.814933 4.635715 4.969137 13.523106 3.842575 21 C 6.047955 2.199929 1.323503 12.298107 3.533833 22 C 2.314101 6.502037 7.984037 7.766371 4.791464 23 C 7.380461 5.253582 5.111350 14.448946 4.328487 24 C 2.458086 6.737574 8.668034 5.389378 5.515270 25 C 6.440151 1.321899 1.355337 11.800389 4.085007 26 C 3.735951 7.973076 9.819430 4.831777 6.818204 27 C 2.840966 6.460190 8.564335 4.832479 5.545682 28 C 4.873690 8.819369 10.745501 3.509287 7.911228 29 C 4.223581 7.473563 9.607460 3.509909 6.839736 30 C 5.069438 8.597618 10.649763 2.595193 7.921464 31 C 6.470616 9.728377 11.796166 1.159968 9.242886 32 H 3.327891 4.961266 5.978536 10.939910 2.140846 33 H 2.962054 2.720153 4.199044 9.365062 2.164533 34 H 3.988923 3.304957 3.917120 10.994565 2.197699 35 H 2.807878 5.334185 7.110232 9.346128 2.829651 36 H 4.068373 5.512155 6.830525 11.090780 2.771193 37 H 3.275114 6.411634 7.883606 10.194361 3.500348 38 H 3.768751 1.993188 4.083139 9.650551 1.934902 39 H 5.246334 3.541906 4.828540 11.462955 2.713067 40 H 7.577766 5.921307 5.385448 15.026330 4.725859 41 H 7.554429 5.219734 5.571390 13.929276 4.711314 42 H 6.373599 3.227732 2.152703 12.894039 3.924759 43 H 3.356631 7.350120 8.731338 7.731067 5.807645 44 H 7.161665 2.101098 2.150310 11.999278 4.923984 45 H 4.090995 8.430001 10.129719 5.633763 7.125683 46 H 2.471789 5.645141 7.815830 5.650269 4.742733 47 H 5.836447 9.800459 11.667111 3.491821 8.899255 48 H 4.855994 7.557879 9.746120 3.492574 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910755 3.075937 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839494 4.492050 17 C 3.566392 3.638964 1.394844 3.627517 4.912189 18 C 3.672707 4.410206 5.889778 4.293175 2.217647 19 C 4.448054 4.387813 2.448925 4.862388 5.831685 20 C 4.744009 4.798510 2.438489 4.688909 6.168097 21 C 4.829574 2.528447 3.456199 6.032810 5.413419 22 C 3.915481 4.550166 6.181604 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194203 6.529099 24 C 4.940782 5.521598 7.020511 5.352432 3.585841 25 C 5.612388 3.475024 4.082584 6.531202 6.171633 26 C 6.159975 6.701209 8.326042 6.588364 4.722530 27 C 5.225220 5.707789 7.007959 5.441393 4.126026 28 C 7.353708 7.814539 9.423604 7.673766 5.972424 29 C 6.586581 6.977972 8.276332 6.709236 5.510735 30 C 7.537883 7.935867 9.402858 7.727170 6.302620 31 C 8.918587 9.259399 10.704541 9.041162 7.719751 32 H 1.093397 2.820917 2.634704 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183623 2.624191 34 H 2.746184 1.089004 2.863497 4.224626 3.071151 35 H 2.167379 4.190737 3.542097 1.090530 2.755186 36 H 2.171114 4.245627 2.704903 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726328 38 H 3.224362 2.424005 2.714047 3.780132 3.754690 39 H 3.753463 3.880686 2.130288 3.631865 4.938101 40 H 5.161220 5.067869 3.424289 5.643441 6.474517 41 H 5.624892 5.706662 3.422489 5.391185 7.023709 42 H 4.987555 2.864246 3.752429 6.271956 5.568182 43 H 4.950375 5.420834 7.181154 5.813846 3.495998 44 H 6.467612 4.458130 4.880592 7.254552 7.021232 45 H 6.338677 6.919294 8.607022 6.861752 4.846113 46 H 4.581847 5.060433 6.146642 4.726500 3.725675 47 H 8.289196 8.740437 10.415002 8.629794 6.866144 48 H 7.053629 7.377366 8.512017 7.063631 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796353 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510797 4.147635 6.837641 4.230578 4.780726 22 C 6.655107 7.280236 1.367515 8.010449 8.550312 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899981 7.769312 1.475714 9.253538 9.142166 25 C 4.683039 4.173628 7.310931 5.294667 4.836376 26 C 9.123629 9.133863 2.510061 10.488931 10.501118 27 C 8.072784 7.528444 2.483908 9.379332 8.906624 28 C 10.312732 10.122469 3.780504 11.670748 11.502611 29 C 9.391458 8.693890 3.763538 10.679799 10.060437 30 C 10.434110 9.927449 4.269714 11.758907 11.304742 31 C 11.781786 11.146792 5.704916 13.091574 12.513632 32 H 2.751934 3.850047 4.310123 3.981669 4.820217 33 H 4.138134 4.472477 3.618185 5.461289 5.724491 34 H 2.923814 4.160709 4.696631 4.203037 5.158417 35 H 4.565791 3.833880 4.109527 5.587736 4.990361 36 H 3.377828 3.005263 5.356390 4.164628 3.854488 37 H 4.558877 4.630796 4.321850 5.527146 5.584712 38 H 3.997525 2.873337 4.912428 5.045686 4.187607 39 H 3.350683 1.082981 6.586843 3.865955 2.145486 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901712 3.399786 1.083112 42 H 3.411877 4.633972 7.088834 4.058775 5.147509 43 H 7.572328 8.317317 2.212293 8.917394 9.574536 44 H 5.567531 4.712705 8.037164 6.062603 5.266648 45 H 9.261744 9.535061 2.740362 10.627626 10.875136 46 H 7.295595 6.557474 2.672965 8.559998 7.927315 47 H 11.252230 11.157556 4.654903 12.617894 12.535412 48 H 9.716674 8.764526 4.630725 10.951182 10.098779 21 22 23 24 25 21 C 0.000000 22 C 6.886648 0.000000 23 C 4.793583 8.843802 0.000000 24 C 7.841158 2.537993 9.782999 0.000000 25 C 2.091132 7.715565 5.337625 8.014537 0.000000 26 C 8.966756 3.031833 11.090276 1.400496 9.217640 27 C 7.909691 3.763456 9.720911 1.400251 7.721217 28 C 9.996874 4.411925 12.188684 2.421671 10.036239 29 C 9.057176 4.946486 10.951182 2.421943 8.676073 30 C 10.038582 5.208142 12.127058 2.794186 9.791641 31 C 11.270402 6.619394 13.398721 4.229411 10.871980 32 H 4.832618 4.221261 4.845967 5.693920 5.970418 33 H 3.239217 3.840998 6.110762 4.615231 3.884414 34 H 2.644662 4.517360 5.147159 5.954871 4.136158 35 H 6.343073 4.880192 5.736277 4.917812 6.513308 36 H 6.020082 5.791847 4.338262 6.412945 6.495568 37 H 6.910545 4.657282 5.956000 5.393507 7.551891 38 H 3.705125 5.655937 5.087993 5.587564 3.185206 39 H 4.597513 7.261049 3.369265 7.389141 4.185240 40 H 4.720455 8.515673 2.161347 9.973197 6.024607 41 H 5.585706 9.420154 2.144185 9.811616 5.310980 42 H 1.080328 6.934006 4.875566 8.211534 3.150494 43 H 7.625594 1.079879 9.814003 2.942752 8.520083 44 H 3.135364 8.552929 5.900869 8.604928 1.080400 45 H 9.182703 2.744865 11.344056 2.162148 9.658359 46 H 7.219942 4.025237 8.806450 2.146489 6.912391 47 H 10.897081 5.075219 13.184308 3.404368 10.998802 48 H 9.324467 5.884773 11.092355 3.404938 8.705359 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804006 6.148836 8.073793 7.527300 8.390852 33 H 5.755584 4.825406 6.829830 6.063800 6.962695 34 H 7.021101 6.359812 8.228145 7.669758 8.514601 35 H 6.211722 4.761075 7.162917 5.941603 7.047786 36 H 7.669630 6.422062 8.738474 7.660653 8.735783 37 H 6.492789 5.654236 7.607116 6.900872 7.786326 38 H 6.947029 5.176110 7.788338 6.252178 7.487608 39 H 8.782169 6.970301 9.663033 8.043094 9.335703 40 H 11.150591 10.206546 12.381136 11.534264 12.557974 41 H 11.193351 9.448691 12.122108 10.523901 11.818871 42 H 9.268813 8.446139 10.381168 9.651285 10.555617 43 H 2.929754 4.299349 4.258230 5.300103 5.283165 44 H 9.811746 8.161094 10.523047 8.996809 10.151580 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276971 3.312125 0.000000 34 H 9.878842 2.593857 1.778320 0.000000 35 H 8.297134 3.058463 4.282403 4.730457 0.000000 36 H 10.023433 2.492837 4.743556 4.531044 1.775913 37 H 9.105240 2.474574 4.897823 4.856646 1.774434 38 H 8.654477 4.034882 2.571803 3.478962 3.480644 39 H 10.486090 4.305570 4.508525 4.617703 3.518801 40 H 13.917346 4.512084 6.141396 4.678343 6.463610 41 H 12.964218 5.796016 6.571734 6.158344 5.545964 42 H 11.835706 4.756146 3.632471 2.540785 6.741874 43 H 6.623134 5.156666 4.671495 5.291643 5.938293 44 H 11.136710 6.907490 4.774627 5.187817 7.120297 45 H 4.583693 6.828594 6.010775 7.074266 6.644165 46 H 4.597578 5.588908 4.280193 5.824771 3.959149 47 H 2.675653 8.947838 7.744619 9.086307 8.163107 48 H 2.675797 8.059327 6.514394 8.172804 6.186796 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979346 4.815214 0.000000 39 H 3.149885 4.689415 2.394786 0.000000 40 H 4.973057 6.181345 6.023026 4.948314 0.000000 41 H 4.518757 6.285517 4.734769 2.494155 4.297952 42 H 6.246205 7.042818 4.522371 5.255213 4.316965 43 H 6.830494 5.623953 6.644419 8.318923 9.355311 44 H 7.183228 8.308080 3.709119 4.560057 6.823419 45 H 7.949810 6.655634 7.499267 9.293981 11.201535 46 H 5.630125 5.099318 4.217403 5.943321 9.439506 47 H 9.706585 8.493255 8.834682 10.723925 13.291037 48 H 7.930826 7.348408 6.307381 8.008302 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043155 0.000000 43 H 10.463363 7.604978 0.000000 44 H 5.541740 4.166382 9.360428 0.000000 45 H 11.636926 9.362827 2.295602 10.334174 0.000000 46 H 8.425450 7.825629 4.765770 7.322247 4.294798 47 H 13.175182 11.234784 4.715170 11.495832 2.455000 48 H 10.459432 10.012187 6.316033 8.902869 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627301 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 3103.0276071276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854869657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 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 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000570 -0.000003403 -0.000002203 2 9 0.000000349 -0.000002193 -0.000000387 3 9 -0.000000297 0.000001927 0.000000421 4 8 -0.000000239 0.000001633 0.000000599 5 7 -0.000000110 -0.000001108 0.000002993 6 7 0.000000104 -0.000000349 -0.000001601 7 7 0.000000137 0.000000573 0.000004106 8 7 0.000000201 -0.000000821 0.000005467 9 7 -0.000000387 0.000001846 -0.000000482 10 6 -0.000000020 0.000000201 0.000000124 11 6 -0.000000058 -0.000000384 -0.000001780 12 6 0.000000426 -0.000001128 0.000001598 13 6 -0.000000177 0.000000654 0.000000186 14 6 -0.000000235 0.000001144 -0.000002993 15 6 0.000000138 -0.000001159 -0.000001765 16 6 0.000000075 -0.000000528 -0.000000100 17 6 -0.000000276 0.000002316 0.000000689 18 6 0.000000159 -0.000001533 -0.000001691 19 6 0.000000143 -0.000000163 0.000000095 20 6 -0.000000454 0.000002766 0.000000599 21 6 0.000000631 -0.000001535 0.000004219 22 6 0.000000488 -0.000003136 -0.000002060 23 6 -0.000000342 0.000001520 0.000000316 24 6 0.000000128 -0.000000762 -0.000001512 25 6 -0.000000128 0.000000669 0.000005347 26 6 0.000000264 -0.000001708 -0.000001926 27 6 -0.000000178 0.000000899 -0.000000798 28 6 0.000000125 -0.000001092 -0.000001578 29 6 -0.000000394 0.000001549 -0.000000549 30 6 -0.000000209 0.000000582 -0.000000946 31 6 -0.000000007 0.000001409 -0.000000818 32 1 0.000000171 -0.000001364 -0.000002151 33 1 0.000000282 -0.000001442 0.000001657 34 1 0.000000389 -0.000002503 0.000000986 35 1 -0.000000404 0.000002124 -0.000002650 36 1 -0.000000327 0.000001694 -0.000002959 37 1 -0.000000191 0.000000685 -0.000004316 38 1 -0.000000289 0.000001687 0.000001821 39 1 -0.000000563 0.000003276 0.000000742 40 1 0.000000180 -0.000001149 -0.000000217 41 1 -0.000000695 0.000004082 0.000000872 42 1 0.000000491 -0.000002806 0.000003540 43 1 0.000000667 -0.000004236 -0.000002270 44 1 -0.000000137 0.000001570 0.000006361 45 1 0.000000453 -0.000002977 -0.000002522 46 1 -0.000000275 0.000001601 -0.000000418 47 1 0.000000284 -0.000001773 -0.000002060 48 1 -0.000000466 0.000002846 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001755 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 0.000000057 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= -7.73D-12 DEPred=-4.17D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00178 0.00279 0.00317 0.00476 0.00606 Eigenvalues --- 0.00890 0.00984 0.01213 0.01472 0.01499 Eigenvalues --- 0.01747 0.01876 0.01962 0.02097 0.02105 Eigenvalues --- 0.02149 0.02162 0.02181 0.02196 0.02208 Eigenvalues --- 0.02211 0.02220 0.02225 0.02243 0.02255 Eigenvalues --- 0.02273 0.02286 0.02293 0.02328 0.02478 Eigenvalues --- 0.02515 0.02718 0.02874 0.03514 0.03934 Eigenvalues --- 0.04951 0.05283 0.05369 0.05578 0.05614 Eigenvalues --- 0.05710 0.06036 0.06492 0.06549 0.07066 Eigenvalues --- 0.07714 0.08334 0.08517 0.09320 0.12354 Eigenvalues --- 0.14588 0.15308 0.15563 0.15947 0.15972 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16031 0.16097 0.16186 0.16445 0.17088 Eigenvalues --- 0.17486 0.19681 0.20671 0.21980 0.22258 Eigenvalues --- 0.22847 0.23085 0.23342 0.23953 0.24099 Eigenvalues --- 0.24223 0.24758 0.24846 0.25014 0.25239 Eigenvalues --- 0.25536 0.25870 0.26259 0.26610 0.27465 Eigenvalues --- 0.28583 0.29290 0.29877 0.30743 0.32045 Eigenvalues --- 0.32618 0.32839 0.34059 0.34520 0.34531 Eigenvalues --- 0.34607 0.34673 0.34837 0.34985 0.35079 Eigenvalues --- 0.35473 0.35490 0.35565 0.35610 0.35653 Eigenvalues --- 0.35737 0.35802 0.36042 0.36063 0.36279 Eigenvalues --- 0.36504 0.40581 0.41640 0.42130 0.42647 Eigenvalues --- 0.43057 0.43536 0.44358 0.45964 0.46534 Eigenvalues --- 0.46782 0.46958 0.47517 0.47814 0.48000 Eigenvalues --- 0.48034 0.49315 0.50015 0.50186 0.52169 Eigenvalues --- 0.52493 0.53572 0.55286 0.56472 0.61286 Eigenvalues --- 0.64594 0.65629 1.28972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.08924052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78038409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84254 -0.00000 0.00000 -0.00001 -0.00001 -2.84255 D6 -0.75684 0.00000 0.00000 -0.00001 -0.00001 -0.75684 D7 1.35652 -0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03734 -0.00000 0.00000 -0.00000 -0.00000 3.03733 D9 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D10 -1.02819 -0.00000 0.00000 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-3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.265757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762564 -1.702599 2.596038 2 9 0 -3.549750 -0.996921 1.767325 3 9 0 -6.992051 -0.956269 -1.398065 4 8 0 -0.814852 0.235630 -1.266405 5 7 0 -2.118021 2.018930 0.700434 6 7 0 1.555452 -1.053162 0.250014 7 7 0 -1.848184 2.725580 -0.421896 8 7 0 -3.657624 3.572005 0.623977 9 7 0 8.632083 0.992194 -1.669923 10 6 0 -1.513918 -0.222717 -0.135124 11 6 0 -0.878884 -1.581438 0.288225 12 6 0 -1.366052 0.817244 1.003289 13 6 0 -2.998716 -0.432963 -0.467660 14 6 0 -0.818762 -2.562030 -0.887475 15 6 0 0.489174 -1.409228 0.897574 16 6 0 -3.943090 -0.804520 0.487825 17 6 0 -3.470878 -0.248759 -1.767169 18 6 0 2.658571 -0.984779 1.075108 19 6 0 -5.286270 -0.986597 0.208963 20 6 0 -4.810112 -0.420914 -2.100121 21 6 0 -3.202469 2.529606 1.300658 22 6 0 2.416992 -1.301251 2.383383 23 6 0 -5.695591 -0.786921 -1.100054 24 6 0 3.953529 -0.574079 0.498792 25 6 0 -2.798503 3.644443 -0.421777 26 6 0 5.151774 -0.726342 1.207604 27 6 0 3.989676 -0.017003 -0.785366 28 6 0 6.357040 -0.323149 0.655833 29 6 0 5.189582 0.387689 -1.348635 30 6 0 6.378898 0.237036 -0.626888 31 6 0 7.624983 0.654401 -1.203907 32 1 0 -1.530675 -1.998277 1.060837 33 1 0 -0.311738 1.081065 1.105892 34 1 0 -1.733464 0.429174 1.952151 35 1 0 -0.159694 -2.178687 -1.667176 36 1 0 -1.814746 -2.714464 -1.309947 37 1 0 -0.436459 -3.527437 -0.547850 38 1 0 -1.011850 1.182627 -1.366700 39 1 0 -2.757853 0.030850 -2.532845 40 1 0 -5.983276 -1.271835 0.986454 41 1 0 -5.164084 -0.275492 -3.113378 42 1 0 -3.611612 2.120368 2.212927 43 1 0 3.101855 -1.308122 3.218281 44 1 0 -2.866401 4.390510 -1.200262 45 1 0 5.152441 -1.174177 2.195075 46 1 0 3.063254 0.096712 -1.335565 47 1 0 7.280182 -0.445810 1.210584 48 1 0 5.209130 0.820690 -2.342280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447562 0.000000 3 F 8.754652 4.676620 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073546 3.504777 6.083722 2.957510 0.000000 6 N 2.560131 5.326207 8.705479 3.094972 4.809888 7 N 5.960931 4.641662 6.400648 2.825035 1.353437 8 N 7.158809 4.711047 5.975979 4.773500 2.188211 9 N 9.348244 12.812818 15.747507 9.485767 11.056107 10 C 3.851191 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108525 6.372223 2.392219 3.829886 12 C 3.662986 2.939980 6.368965 2.406992 1.449561 13 C 5.014524 2.369989 4.133549 2.419560 2.855144 14 C 3.920979 4.117745 6.399114 2.823209 5.019434 15 C 1.745161 4.152033 7.838614 3.014772 4.311450 16 C 5.233955 1.352351 3.588283 3.734315 3.368672 17 C 6.250861 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246804 9.962525 4.363112 5.654952 19 C 6.542108 2.333259 2.343746 4.864580 4.394604 20 C 7.399415 4.108215 2.353794 4.133792 4.587298 21 C 5.942311 3.574182 5.813378 4.189613 1.340555 22 C 1.715644 6.006177 10.146352 5.111533 5.867049 23 C 7.497155 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621494 11.115298 5.148689 6.605155 25 C 7.097836 5.186405 6.301233 4.033395 2.089188 26 C 4.705953 8.723705 12.422354 6.530447 7.787404 27 C 4.968841 8.019939 11.038839 4.835153 6.607313 28 C 6.079920 9.991690 13.521004 7.446023 8.792836 29 C 6.287149 9.380953 12.255646 6.006922 7.762776 30 C 6.759633 10.287515 13.446225 7.222120 8.782628 31 C 8.190716 11.680314 14.706789 8.450449 10.020707 32 H 2.775466 2.361886 6.079359 3.304362 4.075883 33 H 3.335183 3.903875 7.419374 2.568205 2.075246 34 H 3.345027 2.316636 6.387185 3.352673 2.059613 35 H 4.387735 4.968385 6.946065 2.533531 5.201981 36 H 4.787809 3.928078 5.468409 3.115243 5.151565 37 H 3.827757 4.632076 7.092923 3.849698 5.928579 38 H 5.213096 4.584046 6.351273 0.972456 2.489188 39 H 6.457835 4.491645 4.493391 2.328317 3.849148 40 H 6.948574 2.570484 2.608283 5.836132 5.084402 41 H 8.352198 5.191126 2.597541 4.752723 5.393332 42 H 5.821965 3.149584 5.825146 4.845602 2.128084 43 H 2.452566 6.815128 11.105016 6.151111 6.682509 44 H 8.044082 6.188534 6.756343 4.634248 3.130033 45 H 4.439709 8.714501 12.666760 7.041163 8.080192 46 H 4.897775 7.386189 10.110481 3.881209 5.889467 47 H 6.780733 10.858228 14.517653 8.492903 9.729410 48 H 7.108159 9.844316 12.366000 6.147207 8.023779 6 7 8 9 10 6 N 0.000000 7 N 5.129823 0.000000 8 N 6.979124 2.254853 0.000000 9 N 7.612381 10.695708 12.765355 0.000000 10 C 3.202968 2.981011 4.423983 10.333100 0.000000 11 C 2.491290 4.471490 5.864478 10.045716 1.558402 12 C 3.549792 2.430093 3.603317 10.350815 1.548989 13 C 4.651897 3.361877 4.203047 11.779303 1.536036 14 C 3.034379 5.406967 6.926039 10.127349 2.553754 15 C 1.297330 4.929593 6.487178 8.869376 2.546891 16 C 5.509295 4.204501 4.387938 12.884837 2.574380 17 C 5.475407 3.645489 4.511174 12.166803 2.548321 18 C 1.379249 6.026493 7.801418 6.864872 4.410790 19 C 6.842169 5.098891 4.858558 14.183313 3.864265 20 C 6.814930 4.635719 4.969140 13.523111 3.842576 21 C 6.047966 2.199929 1.323503 12.298155 3.533831 22 C 2.314101 6.502052 7.984052 7.766372 4.791469 23 C 7.380460 5.253580 5.111343 14.448952 4.328487 24 C 2.458086 6.737602 8.668064 5.389379 5.515278 25 C 6.440164 1.321899 1.355337 11.800448 4.085004 26 C 3.735950 7.973108 9.819466 4.831777 6.818212 27 C 2.840966 6.460223 8.564370 4.832479 5.545691 28 C 4.873690 8.819407 10.745545 3.509287 7.911238 29 C 4.223581 7.473602 9.607504 3.509909 6.839746 30 C 5.069438 8.597659 10.649810 2.595194 7.921474 31 C 6.470615 9.728423 11.796219 1.159968 9.242897 32 H 3.327891 4.961264 5.978529 10.939910 2.140846 33 H 2.962068 2.720153 4.199045 9.365093 2.164534 34 H 3.988929 3.304957 3.917120 10.994589 2.197699 35 H 2.807873 5.334188 7.110229 9.346114 2.829651 36 H 4.068370 5.512153 6.830516 11.090768 2.771192 37 H 3.275108 6.411634 7.883601 10.194340 3.500348 38 H 3.768760 1.993192 4.083141 9.650577 1.934901 39 H 5.246331 3.541917 4.828550 11.462960 2.713067 40 H 7.577769 5.921298 5.385428 15.026340 4.725859 41 H 7.554424 5.219742 5.571398 13.929278 4.711314 42 H 6.373607 3.227732 2.152703 12.894083 3.924756 43 H 3.356631 7.350137 8.731358 7.731068 5.807649 44 H 7.161679 2.101098 2.150310 11.999344 4.923981 45 H 4.090995 8.430029 10.129750 5.633763 7.125689 46 H 2.471789 5.645171 7.815860 5.650269 4.742742 47 H 5.836446 9.800498 11.667157 3.491821 8.899264 48 H 4.855994 7.557920 9.746166 3.492575 7.152595 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910755 3.075933 0.000000 15 C 1.507497 2.900037 3.870702 2.495206 0.000000 16 C 3.167460 3.088194 1.393861 3.839494 4.492052 17 C 3.566386 3.638968 1.394844 3.627506 4.912185 18 C 3.672707 4.410219 5.889782 4.293169 2.217647 19 C 4.448053 4.387813 2.448925 4.862385 5.831686 20 C 4.744003 4.798514 2.438489 4.688897 6.168094 21 C 4.829571 2.528446 3.456195 6.032806 5.413421 22 C 3.915481 4.550176 6.181607 4.770554 2.436343 23 C 5.075356 5.073687 2.792551 5.194194 6.529097 24 C 4.940782 5.521616 7.020516 5.352425 3.585841 25 C 5.612386 3.475023 4.082577 6.531199 6.171637 26 C 6.159974 6.701228 8.326048 6.588354 4.722530 27 C 5.225221 5.707809 7.007965 5.441385 4.126027 28 C 7.353707 7.814561 9.423611 7.673755 5.972424 29 C 6.586581 6.977994 8.276340 6.709226 5.510735 30 C 7.537882 7.935891 9.402866 7.727159 6.302620 31 C 8.918586 9.259424 10.704550 9.041150 7.719751 32 H 1.093397 2.820917 2.634702 2.149548 2.110314 33 H 2.842386 1.091653 3.462398 4.183626 2.624198 34 H 2.746183 1.089004 2.863499 4.224625 3.071152 35 H 2.167379 4.190738 3.542094 1.090530 2.755185 36 H 2.171114 4.245626 2.704898 1.092567 3.447439 37 H 2.163717 4.705999 4.018377 1.092479 2.726327 38 H 3.224362 2.424007 2.714045 3.780132 3.754694 39 H 3.753456 3.880692 2.130288 3.631851 4.938096 40 H 5.161221 5.067869 3.424289 5.643440 6.474519 41 H 5.624885 5.706668 3.422490 5.391170 7.023704 42 H 4.987550 2.864245 3.752425 6.271950 5.568182 43 H 4.950375 5.420845 7.181158 5.813842 3.495998 44 H 6.467610 4.458129 4.880585 7.254548 7.021237 45 H 6.338676 6.919311 8.607027 6.861743 4.846113 46 H 4.581848 5.060450 6.146649 4.726494 3.725675 47 H 8.289195 8.740460 10.415009 8.629782 6.866144 48 H 7.053629 7.377389 8.512026 7.063621 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630182 6.796353 0.000000 19 C 1.383853 2.783011 7.991915 0.000000 20 C 2.756147 1.390698 8.135186 2.424581 0.000000 21 C 3.510786 4.147640 6.837658 4.230569 4.780731 22 C 6.655112 7.280236 1.367515 8.010453 8.550312 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899988 7.769314 1.475714 9.253543 9.142167 25 C 4.683026 4.173630 7.310952 5.294654 4.836377 26 C 9.123636 9.133865 2.510061 10.488936 10.501119 27 C 8.072792 7.528447 2.483908 9.379338 8.906627 28 C 10.312740 10.122472 3.780505 11.670755 11.502613 29 C 9.391467 8.693895 3.763538 10.679806 10.060440 30 C 10.434120 9.927453 4.269714 11.758914 11.304745 31 C 11.781796 11.146798 5.704916 13.091582 12.513636 32 H 2.751934 3.850042 4.310124 3.981668 4.820211 33 H 4.138134 4.472480 3.618203 5.461289 5.724494 34 H 2.923815 4.160714 4.696641 4.203039 5.158422 35 H 4.565791 3.833870 4.109521 5.587732 4.990350 36 H 3.377827 3.005250 5.356385 4.164623 3.854473 37 H 4.558876 4.630784 4.321842 5.527142 5.584699 38 H 3.997522 2.873336 4.912440 5.045683 4.187607 39 H 3.350683 1.082981 6.586841 3.865955 2.145485 40 H 2.151598 3.865393 8.647068 1.082437 3.409887 41 H 3.839187 2.163316 8.901709 3.399786 1.083112 42 H 3.411865 4.633976 7.088848 4.058766 5.147514 43 H 7.572334 8.317318 2.212293 8.917399 9.574537 44 H 5.567516 4.712705 8.037186 6.062588 5.266647 45 H 9.261750 9.535062 2.740362 10.627629 10.875135 46 H 7.295603 6.557478 2.672965 8.560004 7.927318 47 H 11.252239 11.157560 4.654904 12.617900 12.535414 48 H 9.716683 8.764532 4.630725 10.951190 10.098784 21 22 23 24 25 21 C 0.000000 22 C 6.886661 0.000000 23 C 4.793582 8.843804 0.000000 24 C 7.841184 2.537993 9.783002 0.000000 25 C 2.091132 7.715582 5.337618 8.014569 0.000000 26 C 8.966785 3.031833 11.090279 1.400496 9.217676 27 C 7.909720 3.763456 9.720916 1.400251 7.721254 28 C 9.996910 4.411925 12.188688 2.421671 10.036284 29 C 9.057212 4.946486 10.951187 2.421943 8.676118 30 C 10.038621 5.208143 12.127063 2.794186 9.791690 31 C 11.270446 6.619395 13.398727 4.229411 10.872035 32 H 4.832612 4.221262 4.845963 5.693921 5.970413 33 H 3.239218 3.841012 6.110764 4.615254 3.884416 34 H 2.644661 4.517369 5.147163 5.954886 4.136157 35 H 6.343071 4.880188 5.736270 4.917804 6.513308 36 H 6.020075 5.791844 4.338252 6.412938 6.495562 37 H 6.910540 4.657276 5.955990 5.393494 7.551888 38 H 3.705127 5.655946 5.087991 5.587581 3.185208 39 H 4.597523 7.261048 3.369265 7.389141 4.185250 40 H 4.720442 8.515679 2.161347 9.973203 6.024590 41 H 5.585716 9.420152 2.144185 9.811615 5.310987 42 H 1.080328 6.934018 4.875566 8.211557 3.150495 43 H 7.625610 1.079879 9.814006 2.942752 8.520102 44 H 3.135364 8.552946 5.900860 8.604962 1.080400 45 H 9.182729 2.744865 11.344057 2.162148 9.658392 46 H 7.219968 4.025237 8.806454 2.146489 6.912423 47 H 10.897119 5.075219 13.184312 3.404368 10.998848 48 H 9.324505 5.884773 11.092361 3.404938 8.705407 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073793 7.527300 8.390851 33 H 5.755608 4.825430 6.829858 6.063827 6.962723 34 H 7.021117 6.359828 8.228164 7.669777 8.514622 35 H 6.211712 4.761066 7.162906 5.941592 7.047773 36 H 7.669622 6.422056 8.738464 7.660644 8.735772 37 H 6.492773 5.654223 7.607098 6.900856 7.786308 38 H 6.947047 5.176130 7.788359 6.252201 7.487631 39 H 8.782170 6.970303 9.663035 8.043097 9.335706 40 H 11.150597 10.206553 12.381143 11.534272 12.557982 41 H 11.193349 9.448691 12.122108 10.523902 11.818872 42 H 9.268839 8.446165 10.381201 9.651317 10.555652 43 H 2.929754 4.299349 4.258231 5.300104 5.283166 44 H 9.811785 8.161133 10.523095 8.996858 10.151633 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.277001 3.312127 0.000000 34 H 9.878864 2.593855 1.778320 0.000000 35 H 8.297121 3.058463 4.282407 4.730457 0.000000 36 H 10.023421 2.492837 4.743558 4.531042 1.775913 37 H 9.105220 2.474573 4.897826 4.856645 1.774434 38 H 8.654502 4.034882 2.571806 3.478964 3.480645 39 H 10.486094 4.305564 4.508530 4.617708 3.518787 40 H 13.917356 4.512085 6.141397 4.678344 6.463609 41 H 12.964220 5.796009 6.571738 6.158351 5.545950 42 H 11.835746 4.756138 3.632471 2.540784 6.741870 43 H 6.623136 5.156667 4.671511 5.291653 5.938289 44 H 11.136770 6.907484 4.774629 5.187816 7.120296 45 H 4.583693 6.828592 6.010797 7.074280 6.644156 46 H 4.597578 5.588910 4.280214 5.824785 3.959142 47 H 2.675653 8.947837 7.744647 9.086327 8.163095 48 H 2.675797 8.059328 6.514420 8.172823 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979344 4.815214 0.000000 39 H 3.149870 4.689400 2.394789 0.000000 40 H 4.973055 6.181343 6.023023 4.948314 0.000000 41 H 4.518739 6.285499 4.734769 2.494155 4.297952 42 H 6.246196 7.042811 4.522372 5.255221 4.316952 43 H 6.830491 5.623946 6.644430 8.318923 9.355318 44 H 7.183221 8.308077 3.709120 4.560066 6.823401 45 H 7.949802 6.655619 7.499283 9.293980 11.201540 46 H 5.630120 5.099308 4.217422 5.943324 9.439513 47 H 9.706574 8.493236 8.834704 10.723927 13.291045 48 H 7.930817 7.348392 6.307404 8.008307 11.862930 41 42 43 44 45 41 H 0.000000 42 H 6.043164 0.000000 43 H 10.463363 7.604993 0.000000 44 H 5.541745 4.166382 9.360449 0.000000 45 H 11.636923 9.362851 2.295603 10.334209 0.000000 46 H 8.425452 7.825651 4.765770 7.322282 4.294798 47 H 13.175181 11.234818 4.715172 11.495882 2.455000 48 H 10.459435 10.012221 6.316034 8.902922 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off 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 0.0627299 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0269040623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9847838901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3438 1319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2698 1514. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000415 -0.000003302 -0.000002283 2 9 0.000000355 -0.000002248 -0.000000301 3 9 -0.000000364 0.000002012 0.000000425 4 8 -0.000000244 0.000001607 0.000000649 5 7 0.000000079 -0.000000939 0.000002976 6 7 -0.000000058 -0.000000528 -0.000001438 7 7 -0.000000325 0.000000299 0.000003859 8 7 0.000000407 -0.000000601 0.000005501 9 7 -0.000000427 0.000001970 -0.000000446 10 6 -0.000000013 0.000000092 0.000000262 11 6 0.000000023 -0.000000208 -0.000001764 12 6 0.000000349 -0.000001331 0.000001356 13 6 -0.000000144 0.000000602 0.000000215 14 6 -0.000000219 0.000001070 -0.000003039 15 6 0.000000292 -0.000001289 -0.000001846 16 6 0.000000238 -0.000000534 -0.000000055 17 6 -0.000000449 0.000002358 0.000000505 18 6 0.000000231 -0.000001363 -0.000001737 19 6 -0.000000175 -0.000000172 -0.000000163 20 6 -0.000000453 0.000002818 0.000000654 21 6 0.000000537 -0.000001597 0.000004117 22 6 0.000000530 -0.000003229 -0.000002093 23 6 -0.000000149 0.000001495 0.000000445 24 6 0.000000135 -0.000000831 -0.000001520 25 6 0.000000111 0.000000679 0.000005538 26 6 0.000000278 -0.000001675 -0.000002048 27 6 -0.000000143 0.000000860 -0.000000804 28 6 0.000000011 -0.000000945 -0.000001848 29 6 -0.000000117 0.000001496 -0.000000360 30 6 -0.000000051 0.000000684 -0.000000992 31 6 -0.000000297 0.000001210 -0.000000690 32 1 0.000000235 -0.000001395 -0.000002064 33 1 0.000000296 -0.000001468 0.000001592 34 1 0.000000409 -0.000002520 0.000001029 35 1 -0.000000424 0.000002099 -0.000002617 36 1 -0.000000345 0.000001663 -0.000002974 37 1 -0.000000179 0.000000673 -0.000004340 38 1 -0.000000288 0.000001792 0.000001862 39 1 -0.000000530 0.000003312 0.000000771 40 1 0.000000223 -0.000001144 -0.000000193 41 1 -0.000000686 0.000004131 0.000000920 42 1 0.000000482 -0.000002742 0.000003661 43 1 0.000000705 -0.000004174 -0.000002227 44 1 -0.000000166 0.000001611 0.000006383 45 1 0.000000444 -0.000002996 -0.000002441 46 1 -0.000000309 0.000001566 -0.000000451 47 1 0.000000257 -0.000001723 -0.000002020 48 1 -0.000000489 0.000002854 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000154 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= 3.87D-11 DEPred=-6.27D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00174 0.00309 0.00365 0.00515 0.00628 Eigenvalues --- 0.00890 0.00981 0.01168 0.01483 0.01545 Eigenvalues --- 0.01729 0.01872 0.01974 0.02099 0.02104 Eigenvalues --- 0.02149 0.02162 0.02174 0.02196 0.02207 Eigenvalues --- 0.02214 0.02219 0.02242 0.02247 0.02259 Eigenvalues --- 0.02275 0.02287 0.02293 0.02330 0.02475 Eigenvalues --- 0.02517 0.02706 0.03092 0.03484 0.03946 Eigenvalues --- 0.04989 0.05281 0.05362 0.05562 0.05613 Eigenvalues --- 0.05700 0.06022 0.06500 0.06531 0.07042 Eigenvalues --- 0.07783 0.08346 0.08479 0.09310 0.12341 Eigenvalues --- 0.14570 0.15275 0.15492 0.15948 0.15969 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16035 0.16091 0.16173 0.16427 0.17109 Eigenvalues --- 0.17706 0.19605 0.20258 0.21991 0.22163 Eigenvalues --- 0.22854 0.23038 0.23308 0.23999 0.24065 Eigenvalues --- 0.24244 0.24749 0.24836 0.25006 0.25220 Eigenvalues --- 0.25609 0.25867 0.26250 0.26671 0.27314 Eigenvalues --- 0.28551 0.29204 0.29846 0.30657 0.32040 Eigenvalues --- 0.32416 0.32821 0.33584 0.34517 0.34533 Eigenvalues --- 0.34595 0.34671 0.34802 0.34900 0.35081 Eigenvalues --- 0.35442 0.35489 0.35563 0.35600 0.35657 Eigenvalues --- 0.35738 0.35819 0.36046 0.36070 0.36230 Eigenvalues --- 0.36456 0.40379 0.41497 0.42109 0.42637 Eigenvalues --- 0.43062 0.43551 0.44282 0.45983 0.46432 Eigenvalues --- 0.46598 0.46819 0.47533 0.47808 0.47941 Eigenvalues --- 0.48027 0.49362 0.49980 0.50202 0.52118 Eigenvalues --- 0.52485 0.53565 0.55236 0.56417 0.61151 Eigenvalues --- 0.64556 0.65406 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.57130854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73696933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 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2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -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 0.000219 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.124497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702635 2.596022 2 9 0 -3.549737 -0.996930 1.767326 3 9 0 -6.992075 -0.956216 -1.398022 4 8 0 -0.814856 0.235595 -1.266432 5 7 0 -2.117986 2.018913 0.700415 6 7 0 1.555445 -1.053191 0.250003 7 7 0 -1.848164 2.725550 -0.421927 8 7 0 -3.657543 3.572037 0.624002 9 7 0 8.632058 0.992276 -1.669885 10 6 0 -1.513917 -0.222743 -0.135144 11 6 0 -0.878890 -1.581469 0.288202 12 6 0 -1.366030 0.817218 1.003266 13 6 0 -2.998720 -0.432974 -0.467664 14 6 0 -0.818769 -2.562058 -0.887500 15 6 0 0.489167 -1.409264 0.897557 16 6 0 -3.943088 -0.804520 0.487832 17 6 0 -3.470896 -0.248758 -1.767166 18 6 0 2.658559 -0.984799 1.075103 19 6 0 -5.286274 -0.986578 0.208985 20 6 0 -4.810136 -0.420893 -2.100103 21 6 0 -3.202397 2.529628 1.300674 22 6 0 2.416975 -1.301273 2.383376 23 6 0 -5.695608 -0.786890 -1.100027 24 6 0 3.953516 -0.574082 0.498794 25 6 0 -2.798454 3.644443 -0.421781 26 6 0 5.151754 -0.726290 1.207630 27 6 0 3.989668 -0.017041 -0.785379 28 6 0 6.357016 -0.323077 0.655868 29 6 0 5.189572 0.387670 -1.348639 30 6 0 6.378880 0.237072 -0.626868 31 6 0 7.624961 0.654462 -1.203877 32 1 0 -1.530684 -1.998308 1.060813 33 1 0 -0.311711 1.081025 1.105862 34 1 0 -1.733441 0.429154 1.952131 35 1 0 -0.159695 -2.178716 -1.667197 36 1 0 -1.814752 -2.714484 -1.309977 37 1 0 -0.436473 -3.527468 -0.547877 38 1 0 -1.011855 1.182591 -1.366731 39 1 0 -2.757875 0.030844 -2.532850 40 1 0 -5.983276 -1.271808 0.986483 41 1 0 -5.164118 -0.275460 -3.113354 42 1 0 -3.611524 2.120408 2.212958 43 1 0 3.101833 -1.308139 3.218278 44 1 0 -2.866355 4.390508 -1.200268 45 1 0 5.152417 -1.174096 2.195115 46 1 0 3.063251 0.096632 -1.335596 47 1 0 7.280153 -0.445694 1.210638 48 1 0 5.209124 0.820644 -2.342295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447535 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600379 4.266425 6.292516 0.000000 5 N 5.073533 3.504786 6.083714 2.957508 0.000000 6 N 2.560130 5.326192 8.705486 3.094975 4.809864 7 N 5.960928 4.641664 6.400623 2.825029 1.353436 8 N 7.158788 4.711081 5.976016 4.773516 2.188211 9 N 9.348244 12.812786 15.747509 9.485754 11.056028 10 C 3.851187 2.891941 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372231 2.392219 3.829887 12 C 3.662974 2.939983 6.368959 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855145 14 C 3.920982 4.117756 6.399146 2.823201 5.019436 15 C 1.745161 4.152019 7.838617 3.014778 4.311440 16 C 5.233937 1.352351 3.588283 3.734316 3.368675 17 C 6.250858 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246780 9.962525 4.363113 5.654915 19 C 6.542091 2.333259 2.343746 4.864580 4.394602 20 C 7.399410 4.108216 2.353794 4.133793 4.587289 21 C 5.942287 3.574217 5.813409 4.189626 1.340555 22 C 1.715644 6.006147 10.146342 5.111536 5.867016 23 C 7.497143 3.587561 1.341007 4.989480 4.890143 24 C 3.981741 7.621468 11.115300 5.148686 6.605105 25 C 7.097825 5.186421 6.301235 4.033404 2.089188 26 C 4.705954 8.723672 12.422353 6.530439 7.787331 27 C 4.968843 8.019920 11.038843 4.835151 6.607279 28 C 6.079921 9.991656 13.521005 7.446013 8.792757 29 C 6.287150 9.380932 12.255651 6.006916 7.762730 30 C 6.759634 10.287486 13.446228 7.222110 8.782560 31 C 8.190716 11.680284 14.706792 8.450437 10.020633 32 H 2.775465 2.361884 6.079360 3.304361 4.075890 33 H 3.335172 3.903876 7.419369 2.568206 2.075247 34 H 3.345009 2.316636 6.387175 3.352672 2.059612 35 H 4.387735 4.968395 6.946105 2.533524 5.201979 36 H 4.787812 3.928099 5.468449 3.115229 5.151570 37 H 3.827762 4.632084 7.092954 3.849693 5.928580 38 H 5.213104 4.584046 6.351260 0.972456 2.489187 39 H 6.457837 4.491646 4.493391 2.328317 3.849139 40 H 6.948553 2.570484 2.608282 5.836133 5.084402 41 H 8.352196 5.191126 2.597541 4.752723 5.393320 42 H 5.821933 3.149635 5.825197 4.845618 2.128084 43 H 2.452566 6.815093 11.105001 6.151113 6.682472 44 H 8.044075 6.188547 6.756340 4.634256 3.130033 45 H 4.439710 8.714464 12.666759 7.041157 8.080112 46 H 4.897776 7.386178 10.110488 3.881213 5.889459 47 H 6.780734 10.858190 14.517652 8.492891 9.729318 48 H 7.108160 9.844298 12.366007 6.147202 8.023744 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612381 10.695639 12.765240 0.000000 10 C 3.202962 2.981006 4.424002 10.333079 0.000000 11 C 2.491290 4.471486 5.864495 10.045715 1.558402 12 C 3.549767 2.430094 3.603318 10.350755 1.548989 13 C 4.651896 3.361866 4.203082 11.779290 1.536036 14 C 3.034384 5.406959 6.926067 10.127366 2.553755 15 C 1.297330 4.929589 6.487172 8.869376 2.546890 16 C 5.509289 4.204493 4.387977 12.884817 2.574380 17 C 5.475416 3.645467 4.511208 12.166804 2.548321 18 C 1.379249 6.026470 7.801371 6.864872 4.410780 19 C 6.842167 5.098876 4.858598 14.183300 3.864265 20 C 6.814941 4.635693 4.969176 13.523118 3.842576 21 C 6.047939 2.199929 1.323503 12.298048 3.533848 22 C 2.314100 6.502034 7.984004 7.766372 4.791460 23 C 7.380465 5.253558 5.111383 14.448951 4.328487 24 C 2.458085 6.737566 8.667998 5.389379 5.515264 25 C 6.440147 1.321899 1.355336 11.800354 4.085013 26 C 3.735954 7.973049 9.819366 4.831777 6.818194 27 C 2.840962 6.460201 8.564326 4.832479 5.545680 28 C 4.873692 8.819340 10.745433 3.509287 7.911217 29 C 4.223578 7.473567 9.607442 3.509909 6.839732 30 C 5.069438 8.597603 10.649716 2.595193 7.921456 31 C 6.470616 9.728359 11.796113 1.159968 9.242877 32 H 3.327890 4.961264 5.978552 10.939910 2.140846 33 H 2.962034 2.720163 4.199038 9.365023 2.164533 34 H 3.988904 3.304957 3.917117 10.994529 2.197698 35 H 2.807876 5.334177 7.110253 9.346129 2.829653 36 H 4.068373 5.512143 6.830557 11.090781 2.771192 37 H 3.275118 6.411627 7.883626 10.194373 3.500348 38 H 3.768764 1.993185 4.083152 9.650554 1.934900 39 H 5.246345 3.541893 4.828577 11.462968 2.713067 40 H 7.577764 5.921287 5.385468 15.026322 4.725860 41 H 7.554440 5.219712 5.571431 13.929294 4.711315 42 H 6.373577 3.227732 2.152702 12.893969 3.924779 43 H 3.356631 7.350117 8.731297 7.731070 5.807639 44 H 7.161666 2.101098 2.150310 11.999251 4.923989 45 H 4.091001 8.429964 10.129638 5.633763 7.125671 46 H 2.471780 5.645175 7.815852 5.650268 4.742738 47 H 5.836450 9.800420 11.667026 3.491822 8.899242 48 H 4.855989 7.557896 9.746120 3.492574 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075947 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393862 3.839511 4.492046 17 C 3.566392 3.638964 1.394844 3.627526 4.912191 18 C 3.672707 4.410186 5.889775 4.293177 2.217647 19 C 4.448057 4.387810 2.448925 4.862409 5.831682 20 C 4.744011 4.798509 2.438489 4.688924 6.168100 21 C 4.829586 2.528447 3.456228 6.032831 5.413411 22 C 3.915481 4.550147 6.181596 4.770561 2.436343 23 C 5.075363 5.073682 2.792551 5.194223 6.529099 24 C 4.940781 5.521573 7.020508 5.352435 3.585841 25 C 5.612394 3.475025 4.082590 6.531210 6.171634 26 C 6.159979 6.701171 8.326036 6.588380 4.722533 27 C 5.225215 5.707779 7.007961 5.441379 4.126024 28 C 7.353711 7.814499 9.423599 7.673781 5.972426 29 C 6.586576 6.977957 8.276334 6.709225 5.510733 30 C 7.537882 7.935838 9.402856 7.727173 6.302620 31 C 8.918586 9.259368 10.704538 9.041165 7.719751 32 H 1.093397 2.820924 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624183 34 H 2.746183 1.089004 2.863495 4.224628 3.071139 35 H 2.167379 4.190732 3.542112 1.090530 2.755184 36 H 2.171114 4.245629 2.704915 1.092567 3.447440 37 H 2.163717 4.705998 4.018388 1.092479 2.726329 38 H 3.224363 2.424009 2.714038 3.780125 3.754702 39 H 3.753462 3.880687 2.130287 3.631866 4.938105 40 H 5.161225 5.067867 3.424289 5.643464 6.474513 41 H 5.624894 5.706661 3.422490 5.391198 7.023713 42 H 4.987571 2.864245 3.752468 6.271985 5.568171 43 H 4.950374 5.420814 7.181144 5.813850 3.495997 44 H 6.467617 4.458131 4.880595 7.254557 7.021236 45 H 6.338686 6.919248 8.607015 6.861780 4.846119 46 H 4.581836 5.060440 6.146649 4.726468 3.725669 47 H 8.289201 8.740390 10.414994 8.629815 6.866148 48 H 7.053621 7.377359 8.512021 7.063610 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510824 4.147669 6.837608 4.230607 4.780762 22 C 6.655093 7.280234 1.367515 8.010435 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899973 7.769318 1.475714 9.253533 9.142173 25 C 4.683040 4.173638 7.310919 5.294664 4.836382 26 C 9.123617 9.133867 2.510062 10.488922 10.501124 27 C 8.072782 7.528453 2.483908 9.379332 8.906635 28 C 10.312719 10.122474 3.780505 11.670739 11.502619 29 C 9.391455 8.693900 3.763538 10.679799 10.060449 30 C 10.434103 9.927456 4.269714 11.758903 11.304752 31 C 11.781777 11.146800 5.704916 13.091570 12.513643 32 H 2.751932 3.850040 4.310124 3.981667 4.820211 33 H 4.138133 4.472478 3.618160 5.461286 5.724490 34 H 2.923810 4.160707 4.696606 4.203032 5.158414 35 H 4.565811 3.833899 4.109526 5.587760 4.990386 36 H 3.377854 3.005269 5.356391 4.164658 3.854502 37 H 4.558891 4.630802 4.321858 5.527164 5.584724 38 H 3.997517 2.873324 4.912441 5.045675 4.187593 39 H 3.350684 1.082981 6.586852 3.865954 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409886 41 H 3.839188 2.163316 8.901720 3.399786 1.083112 42 H 3.411920 4.634016 7.088791 4.058825 5.147560 43 H 7.572310 8.317314 2.212293 8.917376 9.574531 44 H 5.567527 4.712709 8.037158 6.062594 5.266646 45 H 9.261729 9.535064 2.740363 10.627613 10.875141 46 H 7.295599 6.557486 2.672964 8.560003 7.927328 47 H 11.252215 11.157560 4.654904 12.617883 12.535418 48 H 9.716674 8.764538 4.630725 10.951185 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886610 0.000000 23 C 4.793616 8.843794 0.000000 24 C 7.841117 2.537994 9.783001 0.000000 25 C 2.091132 7.715551 5.337624 8.014519 0.000000 26 C 8.966688 3.031831 11.090276 1.400496 9.217597 27 C 7.909674 3.763459 9.720918 1.400251 7.721223 28 C 9.996804 4.411924 12.188685 2.421671 10.036194 29 C 9.057151 4.946489 10.951189 2.421943 8.676071 30 C 10.038531 5.208144 12.127062 2.794186 9.791614 31 C 11.270347 6.619396 13.398726 4.229411 10.871948 32 H 4.832635 4.221261 4.845963 5.693921 5.970425 33 H 3.239208 3.840979 6.110761 4.615200 3.884417 34 H 2.644658 4.517334 5.147154 5.954842 4.136157 35 H 6.343090 4.880192 5.736305 4.917811 6.513317 36 H 6.020114 5.791851 4.338288 6.412946 6.495577 37 H 6.910563 4.657290 5.956017 5.393515 7.551898 38 H 3.705136 5.655950 5.087979 5.587575 3.185213 39 H 4.597545 7.261053 3.369265 7.389152 4.185255 40 H 4.720479 8.515656 2.161347 9.973188 6.024601 41 H 5.585742 9.420155 2.144185 9.811627 5.310987 42 H 1.080328 6.933956 4.875618 8.211483 3.150494 43 H 7.625548 1.079879 9.813991 2.942754 8.520064 44 H 3.135364 8.552921 5.900862 8.604917 1.080400 45 H 9.182620 2.744860 11.344053 2.162149 9.658303 46 H 7.219955 4.025241 8.806459 2.146489 6.912425 47 H 10.896995 5.075217 13.184307 3.404368 10.998743 48 H 9.324459 5.884777 11.092365 3.404938 8.705373 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755536 4.825392 6.829782 6.063780 6.962659 34 H 7.021057 6.359798 8.228101 7.669740 8.514569 35 H 6.211736 4.761056 7.162929 5.941588 7.047785 36 H 7.669645 6.422047 8.738487 7.660640 8.735784 37 H 6.492817 5.654222 7.607142 6.900862 7.786336 38 H 6.947031 5.176130 7.788338 6.252194 7.487614 39 H 8.782179 6.970315 9.663045 8.043109 9.335716 40 H 11.150578 10.206544 12.381123 11.534261 12.557966 41 H 11.193363 9.448706 12.122122 10.523918 11.818887 42 H 9.268733 8.446113 10.381085 9.651250 10.555554 43 H 2.929750 4.299356 4.258229 5.300109 5.283168 44 H 9.811710 8.161107 10.523008 8.996815 10.151560 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276933 3.312132 0.000000 34 H 9.878808 2.593864 1.778320 0.000000 35 H 8.297134 3.058463 4.282391 4.730454 0.000000 36 H 10.023434 2.492839 4.743553 4.531051 1.775913 37 H 9.105251 2.474573 4.897818 4.856647 1.774434 38 H 8.654481 4.034882 2.571815 3.478965 3.480638 39 H 10.486103 4.305562 4.508527 4.617701 3.518814 40 H 13.917338 4.512084 6.141394 4.678338 6.463636 41 H 12.964236 5.796009 6.571734 6.158341 5.545990 42 H 11.835639 4.756170 3.632456 2.540780 6.741898 43 H 6.623137 5.156666 4.671477 5.291615 5.938294 44 H 11.136686 6.907494 4.774632 5.187816 7.120304 45 H 4.583693 6.828603 6.010719 7.074214 6.644190 46 H 4.597578 5.588899 4.280201 5.824773 3.959110 47 H 2.675653 8.947844 7.744563 9.086256 8.163127 48 H 2.675796 8.059320 6.514384 8.172794 6.186771 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815210 0.000000 39 H 3.149878 4.689415 2.394773 0.000000 40 H 4.973091 6.181366 6.023015 4.948314 0.000000 41 H 4.518768 6.285527 4.734754 2.494156 4.297952 42 H 6.246250 7.042844 4.522383 5.255252 4.317010 43 H 6.830498 5.623962 6.644432 8.318926 9.355289 44 H 7.183232 8.308085 3.709125 4.560067 6.823408 45 H 7.949837 6.655679 7.499265 9.293991 11.201518 46 H 5.630093 5.099281 4.217437 5.943337 9.439509 47 H 9.706606 8.493292 8.834679 10.723936 13.291022 48 H 7.930803 7.348386 6.307401 8.008319 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463362 7.604917 0.000000 44 H 5.541739 4.166382 9.360416 0.000000 45 H 11.636937 9.362731 2.295589 10.334125 0.000000 46 H 8.425466 7.825633 4.765779 7.322289 4.294798 47 H 13.175195 11.234685 4.715166 11.495779 2.454999 48 H 10.459451 10.012169 6.316041 8.902893 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0278990370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9857789347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000595 -0.000003364 -0.000002200 2 9 0.000000433 -0.000002214 -0.000000390 3 9 -0.000000428 0.000001898 0.000000364 4 8 -0.000000461 0.000001657 0.000000491 5 7 0.000000075 -0.000000708 0.000003269 6 7 -0.000000045 -0.000000426 -0.000001629 7 7 0.000000041 0.000000652 0.000004086 8 7 0.000000230 -0.000000701 0.000005520 9 7 -0.000000303 0.000001853 -0.000000521 10 6 0.000000015 0.000000147 0.000000203 11 6 0.000000139 -0.000000539 -0.000001702 12 6 0.000000129 -0.000001278 0.000001418 13 6 -0.000000025 0.000000568 0.000000418 14 6 -0.000000330 0.000001248 -0.000002902 15 6 0.000000107 -0.000001089 -0.000001820 16 6 0.000000239 -0.000000501 -0.000000169 17 6 -0.000000436 0.000002343 0.000000454 18 6 0.000000414 -0.000001418 -0.000001583 19 6 -0.000000167 -0.000000172 -0.000000136 20 6 -0.000000423 0.000002787 0.000000568 21 6 0.000000367 -0.000001825 0.000004141 22 6 0.000000457 -0.000003146 -0.000002171 23 6 -0.000000093 0.000001531 0.000000583 24 6 0.000000055 -0.000000780 -0.000001488 25 6 0.000000133 0.000000490 0.000005167 26 6 0.000000171 -0.000001716 -0.000001942 27 6 -0.000000154 0.000000845 -0.000000653 28 6 0.000000228 -0.000000989 -0.000001811 29 6 -0.000000268 0.000001624 -0.000000601 30 6 -0.000000140 0.000000534 -0.000000879 31 6 -0.000000263 0.000001376 -0.000000701 32 1 0.000000162 -0.000001390 -0.000002125 33 1 0.000000235 -0.000001366 0.000001539 34 1 0.000000427 -0.000002485 0.000001079 35 1 -0.000000431 0.000002090 -0.000002659 36 1 -0.000000401 0.000001696 -0.000003010 37 1 -0.000000204 0.000000669 -0.000004319 38 1 -0.000000089 0.000001770 0.000001871 39 1 -0.000000570 0.000003255 0.000000732 40 1 0.000000229 -0.000001148 -0.000000188 41 1 -0.000000659 0.000004081 0.000000893 42 1 0.000000551 -0.000002809 0.000003647 43 1 0.000000693 -0.000004295 -0.000002245 44 1 -0.000000169 0.000001586 0.000006369 45 1 0.000000467 -0.000003017 -0.000002522 46 1 -0.000000282 0.000001643 -0.000000452 47 1 0.000000243 -0.000001809 -0.000002046 48 1 -0.000000491 0.000002838 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001757 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 0.000000080 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= -3.64D-11 DEPred=-7.12D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00181 0.00315 0.00349 0.00491 0.00611 Eigenvalues --- 0.00889 0.00984 0.01176 0.01483 0.01549 Eigenvalues --- 0.01747 0.01877 0.01970 0.02101 0.02107 Eigenvalues --- 0.02149 0.02162 0.02181 0.02196 0.02208 Eigenvalues --- 0.02212 0.02219 0.02242 0.02248 0.02257 Eigenvalues --- 0.02274 0.02288 0.02293 0.02329 0.02472 Eigenvalues --- 0.02515 0.02718 0.03087 0.03545 0.03938 Eigenvalues --- 0.04962 0.05271 0.05336 0.05580 0.05614 Eigenvalues --- 0.05702 0.06032 0.06518 0.06552 0.07049 Eigenvalues --- 0.07739 0.08344 0.08424 0.09320 0.12350 Eigenvalues --- 0.14582 0.15208 0.15474 0.15938 0.15973 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16034 0.16093 0.16177 0.16447 0.17121 Eigenvalues --- 0.17704 0.19810 0.20539 0.21974 0.22222 Eigenvalues --- 0.22833 0.23101 0.23310 0.23942 0.24017 Eigenvalues --- 0.24224 0.24739 0.24846 0.25010 0.25218 Eigenvalues --- 0.25543 0.25870 0.26247 0.26630 0.27573 Eigenvalues --- 0.28619 0.29273 0.29909 0.30639 0.32037 Eigenvalues --- 0.32514 0.32746 0.33936 0.34518 0.34535 Eigenvalues --- 0.34603 0.34666 0.34757 0.34915 0.35084 Eigenvalues --- 0.35451 0.35490 0.35558 0.35600 0.35658 Eigenvalues --- 0.35741 0.35795 0.36046 0.36061 0.36237 Eigenvalues --- 0.36512 0.40440 0.41561 0.42117 0.42646 Eigenvalues --- 0.42928 0.43545 0.44316 0.45941 0.46564 Eigenvalues --- 0.46604 0.46825 0.47504 0.47812 0.47932 Eigenvalues --- 0.48025 0.49361 0.50041 0.50220 0.52016 Eigenvalues --- 0.52478 0.53588 0.55199 0.56443 0.61367 Eigenvalues --- 0.64353 0.65586 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.01075183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61094 0.38906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 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D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13900 D101 -3.13058 -0.00000 -0.00000 0.00000 0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 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=-1.744796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702634 2.596025 2 9 0 -3.549736 -0.996929 1.767330 3 9 0 -6.992075 -0.956228 -1.398018 4 8 0 -0.814857 0.235591 -1.266433 5 7 0 -2.117987 2.018917 0.700405 6 7 0 1.555445 -1.053187 0.250006 7 7 0 -1.848159 2.725549 -0.421938 8 7 0 -3.657539 3.572044 0.623982 9 7 0 8.632057 0.992281 -1.669882 10 6 0 -1.513918 -0.222744 -0.135143 11 6 0 -0.878890 -1.581468 0.288208 12 6 0 -1.366032 0.817222 1.003263 13 6 0 -2.998721 -0.432976 -0.467662 14 6 0 -0.818771 -2.562060 -0.887491 15 6 0 0.489167 -1.409261 0.897561 16 6 0 -3.943088 -0.804523 0.487835 17 6 0 -3.470897 -0.248764 -1.767164 18 6 0 2.658560 -0.984798 1.075105 19 6 0 -5.286274 -0.986583 0.208989 20 6 0 -4.810137 -0.420902 -2.100101 21 6 0 -3.202399 2.529636 1.300659 22 6 0 2.416978 -1.301275 2.383377 23 6 0 -5.695608 -0.786899 -1.100023 24 6 0 3.953516 -0.574081 0.498795 25 6 0 -2.798448 3.644445 -0.421799 26 6 0 5.151759 -0.726326 1.207615 27 6 0 3.989663 -0.017002 -0.785362 28 6 0 6.357021 -0.323112 0.655854 29 6 0 5.189566 0.387710 -1.348621 30 6 0 6.378879 0.237076 -0.626866 31 6 0 7.624961 0.654466 -1.203874 32 1 0 -1.530684 -1.998304 1.060821 33 1 0 -0.311714 1.081030 1.105859 34 1 0 -1.733446 0.429163 1.952128 35 1 0 -0.159700 -2.178721 -1.667191 36 1 0 -1.814755 -2.714490 -1.309964 37 1 0 -0.436473 -3.527469 -0.547865 38 1 0 -1.011851 1.182588 -1.366732 39 1 0 -2.757878 0.030838 -2.532849 40 1 0 -5.983274 -1.271813 0.986488 41 1 0 -5.164120 -0.275472 -3.113352 42 1 0 -3.611529 2.120419 2.212942 43 1 0 3.101838 -1.308141 3.218278 44 1 0 -2.866344 4.390507 -1.200288 45 1 0 5.152426 -1.174163 2.195086 46 1 0 3.063242 0.096699 -1.335567 47 1 0 7.280162 -0.445758 1.210611 48 1 0 5.209114 0.820715 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754641 4.676620 0.000000 4 O 4.600382 4.266425 6.292516 0.000000 5 N 5.073542 3.504792 6.083716 2.957507 0.000000 6 N 2.560130 5.326190 8.705485 3.094974 4.809863 7 N 5.960933 4.641670 6.400631 2.825027 1.353436 8 N 7.158798 4.711092 5.976023 4.773513 2.188211 9 N 9.348243 12.812785 15.747511 9.485755 11.056025 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372229 2.392219 3.829887 12 C 3.662982 2.939984 6.368958 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920979 4.117751 6.399141 2.823201 5.019435 15 C 1.745161 4.152017 7.838616 3.014778 4.311441 16 C 5.233939 1.352351 3.588283 3.734316 3.368678 17 C 6.250860 3.613670 3.610466 2.745884 3.614089 18 C 2.534430 6.246780 9.962525 4.363115 5.654919 19 C 6.542092 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133793 4.587289 21 C 5.942299 3.574225 5.813411 4.189625 1.340555 22 C 1.715644 6.006148 10.146343 5.111539 5.867025 23 C 7.497144 3.587561 1.341007 4.989479 4.890145 24 C 3.981741 7.621467 11.115300 5.148687 6.605107 25 C 7.097833 5.186431 6.301246 4.033401 2.089188 26 C 4.705954 8.723675 12.422354 6.530444 7.787350 27 C 4.968841 8.019914 11.038843 4.835147 6.607258 28 C 6.079921 9.991658 13.521005 7.446017 8.792772 29 C 6.287148 9.380926 12.255651 6.006913 7.762710 30 C 6.759633 10.287484 13.446229 7.222112 8.782559 31 C 8.190715 11.680282 14.706793 8.450438 10.020630 32 H 2.775464 2.361879 6.079358 3.304361 4.075891 33 H 3.335180 3.903875 7.419369 2.568208 2.075247 34 H 3.345021 2.316635 6.387172 3.352672 2.059612 35 H 4.387735 4.968390 6.946099 2.533523 5.201976 36 H 4.787809 3.928092 5.468444 3.115231 5.151570 37 H 3.827757 4.632079 7.092951 3.849692 5.928580 38 H 5.213104 4.584049 6.351267 0.972456 2.489184 39 H 6.457840 4.491646 4.493391 2.328317 3.849136 40 H 6.948552 2.570483 2.608283 5.836133 5.084407 41 H 8.352198 5.191126 2.597541 4.752723 5.393319 42 H 5.821948 3.149643 5.825193 4.845617 2.128084 43 H 2.452566 6.815096 11.105003 6.151117 6.682483 44 H 8.044082 6.188558 6.756354 4.634253 3.130034 45 H 4.439710 8.714471 12.666759 7.041164 8.080144 46 H 4.897774 7.386167 10.110488 3.881202 5.889417 47 H 6.780734 10.858195 14.517653 8.492898 9.729344 48 H 7.108158 9.844290 12.366007 6.147196 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695631 12.765233 0.000000 10 C 3.202962 2.981007 4.424002 10.333079 0.000000 11 C 2.491290 4.471486 5.864496 10.045717 1.558402 12 C 3.549768 2.430094 3.603318 10.350755 1.548989 13 C 4.651895 3.361870 4.203084 11.779291 1.536036 14 C 3.034386 5.406958 6.926066 10.127371 2.553754 15 C 1.297330 4.929587 6.487173 8.869376 2.546890 16 C 5.509288 4.204500 4.387985 12.884817 2.574380 17 C 5.475416 3.645470 4.511207 12.166806 2.548321 18 C 1.379249 6.026469 7.801374 6.864872 4.410782 19 C 6.842166 5.098885 4.858608 14.183300 3.864265 20 C 6.814940 4.635698 4.969177 13.523120 3.842575 21 C 6.047939 2.199929 1.323503 12.298045 3.533848 22 C 2.314101 6.502039 7.984014 7.766371 4.791463 23 C 7.380464 5.253566 5.111389 14.448952 4.328487 24 C 2.458086 6.737563 8.667998 5.389378 5.515265 25 C 6.440143 1.321899 1.355336 11.800344 4.085013 26 C 3.735951 7.973064 9.819386 4.831777 6.818199 27 C 2.840965 6.460173 8.564298 4.832479 5.545676 28 C 4.873690 8.819351 10.745449 3.509287 7.911222 29 C 4.223581 7.473541 9.607415 3.509909 6.839728 30 C 5.069438 8.597596 10.649710 2.595193 7.921457 31 C 6.470616 9.728351 11.796106 1.159968 9.242878 32 H 3.327891 4.961265 5.978555 10.939911 2.140846 33 H 2.962034 2.720161 4.199036 9.365023 2.164534 34 H 3.988907 3.304957 3.917118 10.994531 2.197698 35 H 2.807880 5.334174 7.110249 9.346136 2.829651 36 H 4.068375 5.512144 6.830557 11.090788 2.771192 37 H 3.275119 6.411626 7.883627 10.194376 3.500348 38 H 3.768758 1.993182 4.083149 9.650548 1.934901 39 H 5.246345 3.541892 4.828572 11.462971 2.713067 40 H 7.577762 5.921295 5.385481 15.026321 4.725859 41 H 7.554440 5.219716 5.571430 13.929297 4.711315 42 H 6.373580 3.227732 2.152702 12.893969 3.924779 43 H 3.356631 7.350123 8.731309 7.731066 5.807643 44 H 7.161660 2.101098 2.150310 11.999237 4.923989 45 H 4.090996 8.429992 10.129676 5.633764 7.125679 46 H 2.471787 5.645125 7.815802 5.650269 4.742727 47 H 5.836447 9.800441 11.667055 3.491821 8.899248 48 H 4.855993 7.557854 9.746075 3.492574 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839507 4.492045 17 C 3.566393 3.638963 1.394844 3.627525 4.912191 18 C 3.672707 4.410190 5.889776 4.293177 2.217647 19 C 4.448055 4.387810 2.448925 4.862404 5.831681 20 C 4.744010 4.798507 2.438489 4.688921 6.168100 21 C 4.829588 2.528447 3.456228 6.032831 5.413414 22 C 3.915481 4.550155 6.181599 4.770559 2.436343 23 C 5.075362 5.073681 2.792551 5.194219 6.529098 24 C 4.940782 5.521576 7.020509 5.352436 3.585841 25 C 5.612394 3.475025 4.082594 6.531209 6.171634 26 C 6.159976 6.701186 8.326039 6.588370 4.722531 27 C 5.225219 5.707765 7.007958 5.441396 4.126026 28 C 7.353709 7.814512 9.423601 7.673773 5.972425 29 C 6.586580 6.977944 8.276331 6.709241 5.510735 30 C 7.537883 7.935839 9.402856 7.727177 6.302620 31 C 8.918587 9.259368 10.704539 9.041170 7.719751 32 H 1.093397 2.820924 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624185 34 H 2.746185 1.089004 2.863493 4.224628 3.071143 35 H 2.167379 4.190732 3.542108 1.090530 2.755186 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780125 3.754698 39 H 3.753463 3.880685 2.130288 3.631867 4.938106 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624894 5.706660 3.422490 5.391196 7.023714 42 H 4.987573 2.864246 3.752466 6.271985 5.568175 43 H 4.950375 5.420823 7.181148 5.813848 3.495998 44 H 6.467617 4.458131 4.880600 7.254556 7.021235 45 H 6.338679 6.919274 8.607019 6.861759 4.846114 46 H 4.581844 5.060410 6.146642 4.726500 3.725673 47 H 8.289197 8.740411 10.414998 8.629802 6.866145 48 H 7.053628 7.377337 8.512017 7.063635 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796358 0.000000 19 C 1.383854 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510828 4.147666 6.837613 4.230611 4.780759 22 C 6.655094 7.280237 1.367515 8.010436 8.550311 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899973 7.769319 1.475714 9.253532 9.142173 25 C 4.683049 4.173640 7.310919 5.294675 4.836386 26 C 9.123619 9.133870 2.510061 10.488924 10.501125 27 C 8.072778 7.528453 2.483908 9.379330 8.906635 28 C 10.312722 10.122476 3.780504 11.670741 11.502620 29 C 9.391451 8.693900 3.763538 10.679797 10.060449 30 C 10.434102 9.927458 4.269714 11.758903 11.304753 31 C 11.781777 11.146801 5.704916 13.091570 12.513644 32 H 2.751930 3.850041 4.310123 3.981665 4.820211 33 H 4.138132 4.472478 3.618165 5.461286 5.724490 34 H 2.923808 4.160704 4.696613 4.203030 5.158411 35 H 4.565805 3.833895 4.109529 5.587754 4.990381 36 H 3.377848 3.005269 5.356392 4.164652 3.854501 37 H 4.558887 4.630802 4.321856 5.527160 5.584723 38 H 3.997522 2.873330 4.912438 5.045681 4.187600 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411922 4.634011 7.088799 4.058825 5.147554 43 H 7.572313 8.317317 2.212293 8.917378 9.574533 44 H 5.567537 4.712713 8.037156 6.062608 5.266654 45 H 9.261733 9.535066 2.740362 10.627616 10.875141 46 H 7.295591 6.557484 2.672965 8.559998 7.927328 47 H 11.252219 11.157563 4.654903 12.617886 12.535420 48 H 9.716669 8.764538 4.630725 10.951182 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793617 8.843795 0.000000 24 C 7.841120 2.537993 9.783001 0.000000 25 C 2.091132 7.715557 5.337633 8.014516 0.000000 26 C 8.966710 3.031833 11.090276 1.400496 9.217614 27 C 7.909652 3.763456 9.720917 1.400251 7.721193 28 C 9.996822 4.411924 12.188686 2.421671 10.036207 29 C 9.057130 4.946486 10.951189 2.421943 8.676041 30 C 10.038529 5.208142 12.127063 2.794186 9.791606 31 C 11.270344 6.619394 13.398727 4.229411 10.871939 32 H 4.832638 4.221261 4.845961 5.693921 5.970427 33 H 3.239207 3.840988 6.110760 4.615204 3.884415 34 H 2.644659 4.517345 5.147151 5.954847 4.136157 35 H 6.343088 4.880193 5.736299 4.917815 6.513313 36 H 6.020113 5.791849 4.338284 6.412948 6.495578 37 H 6.910564 4.657285 5.956014 5.393515 7.551898 38 H 3.705133 5.655949 5.087986 5.587570 3.185210 39 H 4.597540 7.261056 3.369265 7.389154 4.185252 40 H 4.720485 8.515656 2.161347 9.973187 6.024614 41 H 5.585738 9.420157 2.144185 9.811629 5.310990 42 H 1.080328 6.933970 4.875615 8.211489 3.150494 43 H 7.625562 1.079879 9.813994 2.942752 8.520072 44 H 3.135364 8.552926 5.900874 8.604912 1.080400 45 H 9.182658 2.744865 11.344054 2.162148 9.658336 46 H 7.219912 4.025237 8.806457 2.146489 6.912372 47 H 10.897025 5.075218 13.184309 3.404368 10.998767 48 H 9.324422 5.884773 11.092365 3.404938 8.705325 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755556 4.825374 6.829798 6.063765 6.962660 34 H 7.021075 6.359787 8.228116 7.669730 8.514571 35 H 6.211727 4.761078 7.162924 5.941608 7.047792 36 H 7.669636 6.422064 8.738481 7.660656 8.735789 37 H 6.492800 5.654243 7.607129 6.900881 7.786339 38 H 6.947035 5.176113 7.788341 6.252178 7.487609 39 H 8.782182 6.970316 9.663047 8.043110 9.335718 40 H 11.150579 10.206540 12.381124 11.534258 12.557965 41 H 11.193363 9.448708 12.122123 10.523921 11.818889 42 H 9.268757 8.446095 10.381106 9.651233 10.555556 43 H 2.929753 4.299349 4.258230 5.300103 5.283165 44 H 9.811725 8.161074 10.523019 8.996782 10.151550 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312131 0.000000 34 H 9.878810 2.593865 1.778320 0.000000 35 H 8.297142 3.058463 4.282393 4.730455 0.000000 36 H 10.023440 2.492838 4.743554 4.531050 1.775913 37 H 9.105254 2.474573 4.897819 4.856649 1.774434 38 H 8.654475 4.034882 2.571812 3.478963 3.480637 39 H 10.486106 4.305564 4.508527 4.617699 3.518812 40 H 13.917338 4.512081 6.141393 4.678335 6.463629 41 H 12.964238 5.796009 6.571734 6.158338 5.545985 42 H 11.835639 4.756173 3.632457 2.540781 6.741896 43 H 6.623134 5.156666 4.671486 5.291628 5.938294 44 H 11.136673 6.907496 4.774630 5.187816 7.120300 45 H 4.583693 6.828596 6.010751 7.074242 6.644170 46 H 4.597578 5.588906 4.280163 5.824748 3.959150 47 H 2.675653 8.947840 7.744587 9.086278 8.163115 48 H 2.675796 8.059326 6.514358 8.172775 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815209 0.000000 39 H 3.149881 4.689416 2.394779 0.000000 40 H 4.973083 6.181361 6.023021 4.948314 0.000000 41 H 4.518767 6.285527 4.734761 2.494155 4.297952 42 H 6.246248 7.042846 4.522380 5.255246 4.317013 43 H 6.830496 5.623957 6.644432 8.318929 9.355290 44 H 7.183233 8.308084 3.709123 4.560065 6.823423 45 H 7.949817 6.655646 7.499275 9.293992 11.201520 46 H 5.630124 5.099321 4.217405 5.943337 9.439503 47 H 9.706593 8.493270 8.834686 10.723939 13.291024 48 H 7.930829 7.348416 6.307378 8.008320 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463364 7.604934 0.000000 44 H 5.541745 4.166382 9.360423 0.000000 45 H 11.636936 9.362772 2.295601 10.334156 0.000000 46 H 8.425469 7.825595 4.765771 7.322232 4.294798 47 H 13.175196 11.234717 4.715170 11.495803 2.455000 48 H 10.459454 10.012137 6.316033 8.902840 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627303 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 3103.0276507862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855306946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2610 2156. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000523 -0.000003396 -0.000002228 2 9 0.000000399 -0.000002208 -0.000000406 3 9 -0.000000280 0.000001923 0.000000433 4 8 -0.000000325 0.000001578 0.000000586 5 7 0.000000273 -0.000000849 0.000003289 6 7 -0.000000129 -0.000000399 -0.000001533 7 7 0.000000054 0.000000705 0.000003815 8 7 0.000000288 -0.000000865 0.000005561 9 7 -0.000000404 0.000001851 -0.000000473 10 6 0.000000014 0.000000169 0.000000083 11 6 0.000000112 -0.000000448 -0.000001632 12 6 0.000000241 -0.000001406 0.000001475 13 6 -0.000000009 0.000000682 0.000000128 14 6 -0.000000260 0.000001154 -0.000002998 15 6 0.000000326 -0.000001148 -0.000001875 16 6 0.000000026 -0.000000579 0.000000025 17 6 -0.000000387 0.000002320 0.000000550 18 6 0.000000108 -0.000001476 -0.000001913 19 6 0.000000069 -0.000000170 0.000000094 20 6 -0.000000458 0.000002776 0.000000642 21 6 0.000000055 -0.000001443 0.000004071 22 6 0.000000496 -0.000003154 -0.000001962 23 6 -0.000000326 0.000001551 0.000000210 24 6 0.000000176 -0.000000752 -0.000001424 25 6 0.000000012 0.000000511 0.000005446 26 6 0.000000274 -0.000001701 -0.000001871 27 6 -0.000000200 0.000000854 -0.000000825 28 6 0.000000143 -0.000001068 -0.000001505 29 6 -0.000000377 0.000001566 -0.000000657 30 6 -0.000000258 0.000000558 -0.000000942 31 6 0.000000055 0.000001432 -0.000000830 32 1 0.000000170 -0.000001343 -0.000002130 33 1 0.000000269 -0.000001416 0.000001560 34 1 0.000000435 -0.000002484 0.000001070 35 1 -0.000000426 0.000002098 -0.000002638 36 1 -0.000000360 0.000001706 -0.000002974 37 1 -0.000000220 0.000000687 -0.000004304 38 1 -0.000000243 0.000001772 0.000001858 39 1 -0.000000546 0.000003271 0.000000765 40 1 0.000000170 -0.000001149 -0.000000204 41 1 -0.000000673 0.000004086 0.000000894 42 1 0.000000616 -0.000002784 0.000003618 43 1 0.000000704 -0.000004266 -0.000002206 44 1 -0.000000126 0.000001552 0.000006378 45 1 0.000000454 -0.000002915 -0.000002538 46 1 -0.000000266 0.000001554 -0.000000445 47 1 0.000000276 -0.000001723 -0.000002027 48 1 -0.000000467 0.000002786 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001753 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 0.000000070 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= -4.55D-12 DEPred=-1.74D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00163 0.00311 0.00345 0.00576 0.00613 Eigenvalues --- 0.00890 0.00975 0.01230 0.01473 0.01563 Eigenvalues --- 0.01746 0.01878 0.01966 0.02100 0.02105 Eigenvalues --- 0.02150 0.02163 0.02181 0.02198 0.02209 Eigenvalues --- 0.02212 0.02220 0.02238 0.02247 0.02261 Eigenvalues --- 0.02273 0.02287 0.02298 0.02328 0.02475 Eigenvalues --- 0.02516 0.02715 0.03047 0.03444 0.03951 Eigenvalues --- 0.04962 0.05247 0.05295 0.05570 0.05616 Eigenvalues --- 0.05701 0.06012 0.06481 0.06520 0.07012 Eigenvalues --- 0.07733 0.08332 0.08618 0.09312 0.12351 Eigenvalues --- 0.14505 0.15275 0.15674 0.15952 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16036 0.16100 0.16176 0.16446 0.17115 Eigenvalues --- 0.17816 0.19778 0.20172 0.21984 0.22165 Eigenvalues --- 0.22854 0.22980 0.23314 0.23958 0.24068 Eigenvalues --- 0.24307 0.24731 0.24851 0.25003 0.25188 Eigenvalues --- 0.25511 0.25861 0.26262 0.26698 0.27470 Eigenvalues --- 0.28589 0.29224 0.29905 0.30938 0.32107 Eigenvalues --- 0.32541 0.32819 0.33838 0.34517 0.34536 Eigenvalues --- 0.34613 0.34678 0.34825 0.34999 0.35066 Eigenvalues --- 0.35459 0.35490 0.35565 0.35603 0.35654 Eigenvalues --- 0.35734 0.35816 0.36049 0.36101 0.36243 Eigenvalues --- 0.36500 0.40593 0.41498 0.42142 0.42628 Eigenvalues --- 0.43056 0.43553 0.44320 0.45945 0.46434 Eigenvalues --- 0.46725 0.46860 0.47559 0.47827 0.47920 Eigenvalues --- 0.48081 0.49305 0.49878 0.50212 0.52240 Eigenvalues --- 0.52570 0.53594 0.55196 0.56474 0.61443 Eigenvalues --- 0.64803 0.65475 1.29215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.25543268D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30429 0.69571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 0.00000 -0.00000 1.92496 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 -0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 0.00000 2.11339 A38 2.18397 -0.00000 -0.00000 0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 -0.00000 0.00000 -0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A51 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 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-3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.587627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702620 2.596028 2 9 0 -3.549742 -0.996936 1.767324 3 9 0 -6.992066 -0.956240 -1.398040 4 8 0 -0.814855 0.235610 -1.266420 5 7 0 -2.118002 2.018920 0.700422 6 7 0 1.555448 -1.053179 0.250007 7 7 0 -1.848171 2.725561 -0.421915 8 7 0 -3.657570 3.572031 0.623993 9 7 0 8.632068 0.992244 -1.669901 10 6 0 -1.513919 -0.222733 -0.135135 11 6 0 -0.878888 -1.581457 0.288212 12 6 0 -1.366042 0.817228 1.003276 13 6 0 -2.998719 -0.432971 -0.467663 14 6 0 -0.818768 -2.562046 -0.887490 15 6 0 0.489170 -1.409249 0.897564 16 6 0 -3.943089 -0.804526 0.487828 17 6 0 -3.470890 -0.248756 -1.767167 18 6 0 2.658564 -0.984791 1.075105 19 6 0 -5.286273 -0.986591 0.208975 20 6 0 -4.810127 -0.420899 -2.100110 21 6 0 -3.202425 2.529623 1.300668 22 6 0 2.416982 -1.301265 2.383378 23 6 0 -5.695601 -0.786904 -1.100038 24 6 0 3.953521 -0.574081 0.498792 25 6 0 -2.798469 3.644446 -0.421779 26 6 0 5.151762 -0.726307 1.207620 27 6 0 3.989672 -0.017030 -0.785377 28 6 0 6.357025 -0.323102 0.655856 29 6 0 5.189577 0.387673 -1.348640 30 6 0 6.378887 0.237058 -0.626876 31 6 0 7.624970 0.654438 -1.203889 32 1 0 -1.530680 -1.998296 1.060823 33 1 0 -0.311725 1.081040 1.105877 34 1 0 -1.733456 0.429162 1.952139 35 1 0 -0.159698 -2.178704 -1.667190 36 1 0 -1.814751 -2.714476 -1.309964 37 1 0 -0.436468 -3.527455 -0.547867 38 1 0 -1.011849 1.182607 -1.366714 39 1 0 -2.757868 0.030852 -2.532847 40 1 0 -5.983275 -1.271828 0.986469 41 1 0 -5.164106 -0.275468 -3.113363 42 1 0 -3.611560 2.120397 2.212946 43 1 0 3.101842 -1.308134 3.218278 44 1 0 -2.866366 4.390512 -1.200265 45 1 0 5.152426 -1.174121 2.195102 46 1 0 3.063254 0.096656 -1.335588 47 1 0 7.280164 -0.445733 1.210620 48 1 0 5.209127 0.820655 -2.342293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073539 3.504789 6.083718 2.957508 0.000000 6 N 2.560130 5.326197 8.705483 3.094974 4.809875 7 N 5.960928 4.641669 6.400636 2.825029 1.353436 8 N 7.158797 4.711081 5.976011 4.773510 2.188211 9 N 9.348244 12.812799 15.747509 9.485760 11.056061 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372228 2.392219 3.829887 12 C 3.662979 2.939984 6.368960 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117745 6.399131 2.823204 5.019435 15 C 1.745161 4.152022 7.838616 3.014775 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246789 9.962525 4.363113 5.654931 19 C 6.542098 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133793 4.587291 21 C 5.942299 3.574215 5.813402 4.189622 1.340555 22 C 1.715644 6.006158 10.146347 5.111534 5.867031 23 C 7.497148 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621478 11.115300 5.148688 6.605127 25 C 7.097829 5.186426 6.301242 4.033399 2.089188 26 C 4.705953 8.723684 12.422354 6.530442 7.787360 27 C 4.968842 8.019929 11.038842 4.835154 6.607297 28 C 6.079920 9.991669 13.521005 7.446017 8.792788 29 C 6.287149 9.380941 12.255650 6.006920 7.762752 30 C 6.759634 10.287498 13.446227 7.222115 8.782589 31 C 8.190716 11.680296 14.706791 8.450442 10.020664 32 H 2.775465 2.361880 6.079360 3.304361 4.075888 33 H 3.335175 3.903876 7.419371 2.568207 2.075246 34 H 3.345020 2.316636 6.387176 3.352672 2.059613 35 H 4.387737 4.968386 6.946086 2.533526 5.201979 36 H 4.787811 3.928083 5.468430 3.115235 5.151567 37 H 3.827761 4.632074 7.092940 3.849695 5.928580 38 H 5.213097 4.584049 6.351271 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849139 40 H 6.948560 2.570483 2.608283 5.836133 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393322 42 H 5.821950 3.149629 5.825181 4.845613 2.128084 43 H 2.452566 6.815107 11.105008 6.151112 6.682489 44 H 8.044077 6.188552 6.756350 4.634252 3.130033 45 H 4.439709 8.714477 12.666760 7.041159 8.080142 46 H 4.897777 7.386184 10.110486 3.881214 5.889469 47 H 6.780733 10.858204 14.517653 8.492896 9.729354 48 H 7.108160 9.844307 12.366005 6.147206 8.023763 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612382 10.695665 12.765283 0.000000 10 C 3.202965 2.981008 4.423997 10.333088 0.000000 11 C 2.491290 4.471487 5.864491 10.045716 1.558402 12 C 3.549780 2.430094 3.603318 10.350782 1.548989 13 C 4.651897 3.361872 4.203074 11.779296 1.536036 14 C 3.034383 5.406961 6.926058 10.127361 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546890 16 C 5.509291 4.204501 4.387973 12.884826 2.574380 17 C 5.475414 3.645475 4.511198 12.166804 2.548321 18 C 1.379249 6.026478 7.801389 6.864872 4.410785 19 C 6.842167 5.098887 4.858595 14.183306 3.864265 20 C 6.814937 4.635703 4.969166 13.523116 3.842576 21 C 6.047951 2.199929 1.323503 12.298091 3.533844 22 C 2.314101 6.502040 7.984024 7.766372 4.791464 23 C 7.380463 5.253569 5.111376 14.448952 4.328487 24 C 2.458086 6.737579 8.668023 5.389379 5.515270 25 C 6.440153 1.321899 1.355336 11.800388 4.085011 26 C 3.735953 7.973069 9.819402 4.831778 6.818202 27 C 2.840963 6.460211 8.564344 4.832479 5.545686 28 C 4.873692 8.819364 10.745473 3.509287 7.911226 29 C 4.223579 7.473582 9.607467 3.509909 6.839740 30 C 5.069438 8.597624 10.649751 2.595193 7.921465 31 C 6.470616 9.728383 11.796152 1.159968 9.242886 32 H 3.327891 4.961264 5.978547 10.939910 2.140846 33 H 2.962050 2.720158 4.199038 9.365055 2.164534 34 H 3.988919 3.304957 3.917118 10.994558 2.197698 35 H 2.807877 5.334179 7.110244 9.346125 2.829651 36 H 4.068373 5.512146 6.830544 11.090778 2.771192 37 H 3.275114 6.411629 7.883619 10.194360 3.500348 38 H 3.768759 1.993185 4.083148 9.650559 1.934901 39 H 5.246341 3.541898 4.828566 11.462966 2.713068 40 H 7.577765 5.921297 5.385468 15.026329 4.725859 41 H 7.554435 5.219722 5.571420 13.929288 4.711315 42 H 6.373592 3.227732 2.152703 12.894016 3.924773 43 H 3.356631 7.350124 8.731322 7.731069 5.807644 44 H 7.161669 2.101098 2.150310 11.999282 4.923987 45 H 4.090999 8.429985 10.129678 5.633763 7.125678 46 H 2.471783 5.645178 7.815859 5.650268 4.742742 47 H 5.836449 9.800447 11.667072 3.491822 8.899251 48 H 4.855991 7.557908 9.746140 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839500 4.492047 17 C 3.566391 3.638964 1.394844 3.627519 4.912189 18 C 3.672707 4.410202 5.889778 4.293175 2.217647 19 C 4.448054 4.387811 2.448925 4.862396 5.831683 20 C 4.744009 4.798509 2.438489 4.688913 6.168098 21 C 4.829583 2.528447 3.456220 6.032823 5.413417 22 C 3.915481 4.550161 6.181601 4.770559 2.436343 23 C 5.075360 5.073683 2.792551 5.194209 6.529098 24 C 4.940782 5.521593 7.020512 5.352432 3.585841 25 C 5.612392 3.475025 4.082589 6.531206 6.171635 26 C 6.159978 6.701195 8.326041 6.588372 4.722532 27 C 5.225217 5.707796 7.007964 5.441381 4.126025 28 C 7.353710 7.814526 9.423604 7.673773 5.972426 29 C 6.586578 6.977977 8.276338 6.709226 5.510734 30 C 7.537883 7.935863 9.402860 7.727169 6.302620 31 C 8.918587 9.259394 10.704544 9.041161 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190735 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780128 3.754695 39 H 3.753462 3.880687 2.130288 3.631863 4.938103 40 H 5.161221 5.067867 3.424289 5.643450 6.474514 41 H 5.624892 5.706662 3.422490 5.391188 7.023711 42 H 4.987567 2.864246 3.752456 6.271975 5.568179 43 H 4.950375 5.420829 7.181150 5.813847 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021235 45 H 6.338682 6.919273 8.607019 6.861768 4.846117 46 H 4.581841 5.060451 6.146650 4.726477 3.725672 47 H 8.289199 8.740419 10.415000 8.629805 6.866146 48 H 7.053625 7.377377 8.512024 7.063614 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510818 4.147659 6.837630 4.230601 4.780751 22 C 6.655101 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769317 1.475714 9.253537 9.142171 25 C 4.683043 4.173637 7.310931 5.294670 4.836383 26 C 9.123624 9.133867 2.510061 10.488928 10.501123 27 C 8.072787 7.528452 2.483908 9.379335 8.906632 28 C 10.312727 10.122474 3.780505 11.670746 11.502617 29 C 9.391460 8.693899 3.763538 10.679803 10.060446 30 C 10.434110 9.927456 4.269714 11.758908 11.304750 31 C 11.781785 11.146800 5.704916 13.091575 12.513641 32 H 2.751931 3.850043 4.310124 3.981666 4.820213 33 H 4.138133 4.472478 3.618180 5.461287 5.724491 34 H 2.923811 4.160707 4.696625 4.203033 5.158414 35 H 4.565798 3.833887 4.109526 5.587745 4.990370 36 H 3.377837 3.005262 5.356390 4.164639 3.854491 37 H 4.558881 4.630796 4.321852 5.527151 5.584715 38 H 3.997523 2.873333 4.912436 5.045683 4.187603 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411908 4.634002 7.088817 4.058810 5.147543 43 H 7.572320 8.317316 2.212293 8.917386 9.574534 44 H 5.567531 4.712710 8.037166 6.062602 5.266651 45 H 9.261737 9.535064 2.740362 10.627619 10.875139 46 H 7.295602 6.557484 2.672965 8.560005 7.927325 47 H 11.252224 11.157561 4.654904 12.617890 12.535417 48 H 9.716679 8.764537 4.630725 10.951188 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793608 8.843799 0.000000 24 C 7.841145 2.537993 9.783002 0.000000 25 C 2.091132 7.715562 5.337629 8.014537 0.000000 26 C 8.966726 3.031831 11.090277 1.400496 9.217624 27 C 7.909696 3.763458 9.720918 1.400251 7.721235 28 C 9.996845 4.411924 12.188687 2.421671 10.036225 29 C 9.057178 4.946488 10.951189 2.421943 8.676089 30 C 10.038567 5.208143 12.127063 2.794186 9.791641 31 C 11.270386 6.619395 13.398727 4.229411 10.871979 32 H 4.832630 4.221261 4.845963 5.693921 5.970422 33 H 3.239210 3.840993 6.110761 4.615226 3.884415 34 H 2.644660 4.517353 5.147155 5.954865 4.136157 35 H 6.343084 4.880193 5.736288 4.917810 6.513313 36 H 6.020101 5.791849 4.338271 6.412944 6.495573 37 H 6.910557 4.657285 5.956005 5.393507 7.551895 38 H 3.705132 5.655944 5.087989 5.587573 3.185210 39 H 4.597535 7.261052 3.369265 7.389149 4.185251 40 H 4.720475 8.515665 2.161347 9.973194 6.024609 41 H 5.585731 9.420155 2.144185 9.811623 5.310988 42 H 1.080328 6.933984 4.875602 8.211515 3.150495 43 H 7.625575 1.079879 9.813998 2.942753 8.520079 44 H 3.135364 8.552929 5.900869 8.604931 1.080400 45 H 9.182661 2.744861 11.344055 2.162149 9.658332 46 H 7.219966 4.025240 8.806458 2.146489 6.912428 47 H 10.897042 5.075217 13.184309 3.404368 10.998778 48 H 9.324482 5.884776 11.092365 3.404938 8.705388 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755566 4.825414 6.829814 6.063805 6.962689 34 H 7.021085 6.359817 8.228130 7.669761 8.514595 35 H 6.211730 4.761060 7.162924 5.941591 7.047783 36 H 7.669638 6.422051 8.738481 7.660642 8.735781 37 H 6.492802 5.654221 7.607127 6.900858 7.786326 38 H 6.947032 5.176128 7.788341 6.252194 7.487617 39 H 8.782177 6.970311 9.663042 8.043105 9.335713 40 H 11.150585 10.206548 12.381131 11.534266 12.557973 41 H 11.193358 9.448701 12.122117 10.523913 11.818882 42 H 9.268776 8.446139 10.381132 9.651281 10.555595 43 H 2.929750 4.299354 4.258229 5.300107 5.283167 44 H 9.811734 8.161116 10.523036 8.996830 10.151584 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276965 3.312129 0.000000 34 H 9.878836 2.593861 1.778320 0.000000 35 H 8.297132 3.058463 4.282399 4.730456 0.000000 36 H 10.023431 2.492838 4.743555 4.531046 1.775912 37 H 9.105239 2.474573 4.897822 4.856647 1.774434 38 H 8.654486 4.034882 2.571808 3.478963 3.480641 39 H 10.486101 4.305566 4.508528 4.617702 3.518805 40 H 13.917345 4.512082 6.141394 4.678338 6.463620 41 H 12.964230 5.796011 6.571735 6.158341 5.545973 42 H 11.835683 4.756163 3.632461 2.540782 6.741889 43 H 6.623137 5.156666 4.671492 5.291636 5.938294 44 H 11.136714 6.907492 4.774629 5.187816 7.120300 45 H 4.583693 6.828599 6.010750 7.074243 6.644181 46 H 4.597578 5.588904 4.280216 5.824786 3.959121 47 H 2.675653 8.947841 7.744597 9.086288 8.163119 48 H 2.675796 8.059323 6.514407 8.172813 6.186776 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815212 0.000000 39 H 3.149879 4.689412 2.394783 0.000000 40 H 4.973070 6.181352 6.023023 4.948314 0.000000 41 H 4.518759 6.285518 4.734765 2.494155 4.297952 42 H 6.246231 7.042835 4.522379 5.255239 4.316998 43 H 6.830496 5.623956 6.644427 8.318926 9.355301 44 H 7.183229 8.308082 3.709123 4.560064 6.823417 45 H 7.949826 6.655659 7.499266 9.293988 11.201526 46 H 5.630102 5.099288 4.217431 5.943334 9.439512 47 H 9.706596 8.493273 8.834683 10.723933 13.291030 48 H 7.930809 7.348386 6.307401 8.008315 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043189 0.000000 43 H 10.463363 7.604951 0.000000 44 H 5.541743 4.166383 9.360427 0.000000 45 H 11.636932 9.362778 2.295592 10.334151 0.000000 46 H 8.425461 7.825647 4.765776 7.322288 4.294798 47 H 13.175191 11.234737 4.715167 11.495812 2.454999 48 H 10.459445 10.012195 6.316039 8.902904 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272123747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850922677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2966 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3061 377. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000520 -0.000003357 -0.000002252 2 9 0.000000358 -0.000002200 -0.000000375 3 9 -0.000000324 0.000001947 0.000000418 4 8 -0.000000242 0.000001616 0.000000616 5 7 0.000000269 -0.000000900 0.000003069 6 7 0.000000159 -0.000000341 -0.000001571 7 7 -0.000000164 0.000000417 0.000004087 8 7 0.000000191 -0.000000642 0.000005443 9 7 -0.000000349 0.000001894 -0.000000486 10 6 -0.000000041 0.000000214 0.000000164 11 6 0.000000022 -0.000000346 -0.000001732 12 6 0.000000248 -0.000001234 0.000001422 13 6 -0.000000127 0.000000661 0.000000188 14 6 -0.000000223 0.000001102 -0.000002999 15 6 0.000000070 -0.000001325 -0.000001744 16 6 0.000000061 -0.000000560 -0.000000045 17 6 -0.000000363 0.000002339 0.000000580 18 6 0.000000280 -0.000001472 -0.000001675 19 6 0.000000045 -0.000000157 -0.000000003 20 6 -0.000000507 0.000002764 0.000000645 21 6 0.000000457 -0.000001634 0.000003993 22 6 0.000000507 -0.000003150 -0.000002164 23 6 -0.000000225 0.000001501 0.000000344 24 6 0.000000058 -0.000000781 -0.000001508 25 6 0.000000051 0.000000605 0.000005482 26 6 0.000000195 -0.000001707 -0.000001990 27 6 -0.000000162 0.000000860 -0.000000716 28 6 0.000000137 -0.000001066 -0.000001688 29 6 -0.000000313 0.000001570 -0.000000498 30 6 -0.000000129 0.000000614 -0.000000967 31 6 -0.000000181 0.000001321 -0.000000749 32 1 0.000000205 -0.000001359 -0.000002095 33 1 0.000000302 -0.000001483 0.000001590 34 1 0.000000445 -0.000002498 0.000001027 35 1 -0.000000407 0.000002114 -0.000002645 36 1 -0.000000340 0.000001693 -0.000002956 37 1 -0.000000193 0.000000676 -0.000004317 38 1 -0.000000303 0.000001739 0.000001852 39 1 -0.000000529 0.000003298 0.000000762 40 1 0.000000191 -0.000001139 -0.000000214 41 1 -0.000000674 0.000004092 0.000000894 42 1 0.000000531 -0.000002764 0.000003660 43 1 0.000000655 -0.000004224 -0.000002259 44 1 -0.000000156 0.000001586 0.000006386 45 1 0.000000470 -0.000002993 -0.000002516 46 1 -0.000000275 0.000001620 -0.000000425 47 1 0.000000273 -0.000001776 -0.000002057 48 1 -0.000000475 0.000002868 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 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= -1.00D-11 DEPred=-2.59D-11 R= 3.87D-01 Trust test= 3.87D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00314 0.00363 0.00499 0.00618 Eigenvalues --- 0.00883 0.00989 0.01173 0.01468 0.01534 Eigenvalues --- 0.01733 0.01877 0.01966 0.02101 0.02106 Eigenvalues --- 0.02148 0.02162 0.02180 0.02197 0.02208 Eigenvalues --- 0.02213 0.02220 0.02238 0.02246 0.02256 Eigenvalues --- 0.02273 0.02287 0.02293 0.02329 0.02468 Eigenvalues --- 0.02514 0.02716 0.03013 0.03551 0.03947 Eigenvalues --- 0.04961 0.05224 0.05280 0.05567 0.05614 Eigenvalues --- 0.05700 0.06052 0.06465 0.06542 0.06985 Eigenvalues --- 0.07723 0.08354 0.08453 0.09313 0.12328 Eigenvalues --- 0.14608 0.15064 0.15475 0.15947 0.15980 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16036 0.16103 0.16178 0.16421 0.17097 Eigenvalues --- 0.17654 0.19603 0.20345 0.21977 0.22229 Eigenvalues --- 0.22842 0.23114 0.23349 0.23967 0.24120 Eigenvalues --- 0.24253 0.24747 0.24836 0.25022 0.25190 Eigenvalues --- 0.25521 0.25883 0.26239 0.26632 0.27504 Eigenvalues --- 0.28533 0.29286 0.29881 0.30616 0.32047 Eigenvalues --- 0.32507 0.32766 0.33887 0.34520 0.34523 Eigenvalues --- 0.34573 0.34628 0.34685 0.34914 0.35095 Eigenvalues --- 0.35445 0.35490 0.35563 0.35598 0.35657 Eigenvalues --- 0.35743 0.35790 0.36051 0.36064 0.36252 Eigenvalues --- 0.36413 0.40463 0.41413 0.42119 0.42627 Eigenvalues --- 0.42951 0.43537 0.44301 0.45935 0.46549 Eigenvalues --- 0.46585 0.46836 0.47525 0.47811 0.47999 Eigenvalues --- 0.48010 0.49250 0.50172 0.50402 0.52021 Eigenvalues --- 0.52491 0.53568 0.55274 0.56421 0.61210 Eigenvalues --- 0.64072 0.65321 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.40738977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72911 0.27089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 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0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 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 0.000009 0.000004 NO Predicted change in Energy=-5.421592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702628 2.596025 2 9 0 -3.549740 -0.996927 1.767327 3 9 0 -6.992070 -0.956238 -1.398031 4 8 0 -0.814857 0.235602 -1.266428 5 7 0 -2.117995 2.018919 0.700415 6 7 0 1.555446 -1.053182 0.250005 7 7 0 -1.848172 2.725554 -0.421927 8 7 0 -3.657552 3.572041 0.623999 9 7 0 8.632064 0.992259 -1.669890 10 6 0 -1.513919 -0.222737 -0.135140 11 6 0 -0.878889 -1.581462 0.288208 12 6 0 -1.366036 0.817225 1.003269 13 6 0 -2.998720 -0.432973 -0.467664 14 6 0 -0.818769 -2.562052 -0.887493 15 6 0 0.489168 -1.409255 0.897561 16 6 0 -3.943089 -0.804521 0.487831 17 6 0 -3.470893 -0.248763 -1.767167 18 6 0 2.658562 -0.984794 1.075104 19 6 0 -5.286274 -0.986586 0.208980 20 6 0 -4.810132 -0.420905 -2.100108 21 6 0 -3.202407 2.529632 1.300672 22 6 0 2.416979 -1.301270 2.383377 23 6 0 -5.695605 -0.786904 -1.100032 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798463 3.644447 -0.421783 26 6 0 5.151759 -0.726310 1.207621 27 6 0 3.989669 -0.017023 -0.785372 28 6 0 6.357022 -0.323101 0.655858 29 6 0 5.189573 0.387684 -1.348633 30 6 0 6.378884 0.237065 -0.626871 31 6 0 7.624967 0.654450 -1.203881 32 1 0 -1.530682 -1.998300 1.060819 33 1 0 -0.311719 1.081035 1.105866 34 1 0 -1.733448 0.429161 1.952133 35 1 0 -0.159698 -2.178710 -1.667193 36 1 0 -1.814753 -2.714481 -1.309967 37 1 0 -0.436471 -3.527461 -0.547870 38 1 0 -1.011854 1.182599 -1.366726 39 1 0 -2.757872 0.030841 -2.532850 40 1 0 -5.983275 -1.271818 0.986478 41 1 0 -5.164111 -0.275477 -3.113360 42 1 0 -3.611535 2.120412 2.212956 43 1 0 3.101838 -1.308138 3.218278 44 1 0 -2.866363 4.390511 -1.200270 45 1 0 5.152423 -1.174130 2.195100 46 1 0 3.063250 0.096666 -1.335583 47 1 0 7.280161 -0.445735 1.210621 48 1 0 5.209124 0.820671 -2.342284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073539 3.504785 6.083719 2.957509 0.000000 6 N 2.560130 5.326195 8.705484 3.094975 4.809869 7 N 5.960932 4.641663 6.400630 2.825028 1.353436 8 N 7.158795 4.711082 5.976029 4.773516 2.188211 9 N 9.348244 12.812793 15.747511 9.485760 11.056046 10 C 3.851189 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662980 2.939982 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117752 6.399135 2.823203 5.019436 15 C 1.745161 4.152022 7.838615 3.014777 4.311443 16 C 5.233941 1.352351 3.588283 3.734315 3.368676 17 C 6.250858 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246785 9.962525 4.363115 5.654925 19 C 6.542094 2.333259 2.343746 4.864580 4.394605 20 C 7.399411 4.108216 2.353794 4.133792 4.587294 21 C 5.942295 3.574217 5.813418 4.189627 1.340555 22 C 1.715644 6.006153 10.146344 5.111538 5.867027 23 C 7.497145 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621474 11.115300 5.148689 6.605117 25 C 7.097831 5.186422 6.301246 4.033403 2.089188 26 C 4.705953 8.723680 12.422353 6.530444 7.787353 27 C 4.968842 8.019923 11.038843 4.835153 6.607282 28 C 6.079920 9.991663 13.521005 7.446018 8.792779 29 C 6.287149 9.380935 12.255651 6.006919 7.762737 30 C 6.759634 10.287492 13.446229 7.222115 8.782576 31 C 8.190716 11.680291 14.706793 8.450442 10.020650 32 H 2.775465 2.361883 6.079358 3.304361 4.075889 33 H 3.335178 3.903875 7.419371 2.568207 2.075247 34 H 3.345017 2.316635 6.387177 3.352672 2.059612 35 H 4.387736 4.968392 6.946091 2.533525 5.201979 36 H 4.787810 3.928092 5.468435 3.115233 5.151569 37 H 3.827760 4.632081 7.092943 3.849694 5.928580 38 H 5.213103 4.584046 6.351266 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849143 40 H 6.948556 2.570483 2.608283 5.836132 5.084405 41 H 8.352196 5.191126 2.597541 4.752723 5.393326 42 H 5.821942 3.149637 5.825206 4.845619 2.128084 43 H 2.452566 6.815101 11.105004 6.151116 6.682485 44 H 8.044080 6.188548 6.756352 4.634255 3.130033 45 H 4.439709 8.714473 12.666759 7.041161 8.080138 46 H 4.897776 7.386179 10.110488 3.881212 5.889452 47 H 6.780733 10.858199 14.517653 8.492898 9.729345 48 H 7.108159 9.844301 12.366008 6.147204 8.023745 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695657 12.765261 0.000000 10 C 3.202963 2.981006 4.424003 10.333085 0.000000 11 C 2.491290 4.471486 5.864496 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350770 1.548989 13 C 4.651896 3.361867 4.203085 11.779295 1.536036 14 C 3.034384 5.406959 6.926067 10.127365 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509290 4.204494 4.387981 12.884823 2.574380 17 C 5.475414 3.645471 4.511215 12.166806 2.548321 18 C 1.379249 6.026477 7.801380 6.864872 4.410784 19 C 6.842167 5.098880 4.858606 14.183304 3.864265 20 C 6.814938 4.635699 4.969186 13.523119 3.842575 21 C 6.047944 2.199929 1.323503 12.298068 3.533849 22 C 2.314100 6.502042 7.984016 7.766372 4.791463 23 C 7.380463 5.253564 5.111393 14.448953 4.328487 24 C 2.458086 6.737576 8.668010 5.389379 5.515268 25 C 6.440151 1.321899 1.355336 11.800374 4.085013 26 C 3.735952 7.973069 9.819389 4.831778 6.818200 27 C 2.840964 6.460202 8.564327 4.832479 5.545683 28 C 4.873692 8.819361 10.745457 3.509287 7.911224 29 C 4.223579 7.473572 9.607447 3.509909 6.839736 30 C 5.069438 8.597617 10.649732 2.595193 7.921461 31 C 6.470616 9.728375 11.796132 1.159968 9.242883 32 H 3.327891 4.961264 5.978552 10.939910 2.140846 33 H 2.962041 2.720162 4.199036 9.365040 2.164533 34 H 3.988911 3.304957 3.917118 10.994544 2.197698 35 H 2.807878 5.334177 7.110252 9.346130 2.829651 36 H 4.068374 5.512143 6.830556 11.090782 2.771192 37 H 3.275117 6.411627 7.883627 10.194367 3.500348 38 H 3.768762 1.993184 4.083153 9.650559 1.934901 39 H 5.246342 3.541897 4.828584 11.462970 2.713067 40 H 7.577764 5.921289 5.385476 15.026326 4.725859 41 H 7.554436 5.219718 5.571442 13.929294 4.711314 42 H 6.373584 3.227732 2.152703 12.893988 3.924780 43 H 3.356631 7.350127 8.731311 7.731068 5.807643 44 H 7.161668 2.101098 2.150310 11.999270 4.923989 45 H 4.090998 8.429988 10.129668 5.633763 7.125678 46 H 2.471784 5.645165 7.815842 5.650269 4.742737 47 H 5.836449 9.800446 11.667057 3.491822 8.899249 48 H 4.855991 7.557895 9.746118 3.492574 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862401 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829588 2.528447 3.456231 6.032831 5.413415 22 C 3.915481 4.550157 6.181599 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194213 6.529097 24 C 4.940782 5.521584 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171636 26 C 6.159977 6.701188 8.326040 6.588373 4.722532 27 C 5.225218 5.707783 7.007962 5.441386 4.126025 28 C 7.353710 7.814517 9.423603 7.673775 5.972425 29 C 6.586579 6.977963 8.276336 6.709230 5.510734 30 C 7.537883 7.935851 9.402859 7.727172 6.302620 31 C 8.918587 9.259381 10.704542 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780126 3.754699 39 H 3.753460 3.880688 2.130288 3.631860 4.938103 40 H 5.161223 5.067867 3.424289 5.643456 6.474513 41 H 5.624890 5.706663 3.422490 5.391188 7.023710 42 H 4.987572 2.864246 3.752471 6.271985 5.568175 43 H 4.950374 5.420825 7.181149 5.813847 3.495998 44 H 6.467617 4.458131 4.880597 7.254557 7.021237 45 H 6.338682 6.919268 8.607018 6.861767 4.846116 46 H 4.581842 5.060436 6.146649 4.726483 3.725672 47 H 8.289199 8.740411 10.414999 8.629806 6.866146 48 H 7.053625 7.377362 8.512023 7.063620 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147674 6.837619 4.230612 4.780769 22 C 6.655097 7.280236 1.367515 8.010439 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769318 1.475714 9.253535 9.142172 25 C 4.683043 4.173644 7.310927 5.294670 4.836390 26 C 9.123622 9.133868 2.510061 10.488925 10.501124 27 C 8.072784 7.528453 2.483908 9.379334 8.906634 28 C 10.312725 10.122475 3.780505 11.670743 11.502619 29 C 9.391457 8.693901 3.763538 10.679801 10.060449 30 C 10.434107 9.927458 4.269714 11.758906 11.304752 31 C 11.781782 11.146802 5.704916 13.091574 12.513644 32 H 2.751932 3.850040 4.310124 3.981666 4.820210 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160708 4.696616 4.203033 5.158415 35 H 4.565804 3.833889 4.109528 5.587751 4.990373 36 H 3.377845 3.005262 5.356391 4.164647 3.854492 37 H 4.558886 4.630796 4.321854 5.527156 5.584715 38 H 3.997520 2.873330 4.912441 5.045679 4.187599 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411924 4.634021 7.088802 4.058831 5.147567 43 H 7.572316 8.317316 2.212293 8.917381 9.574533 44 H 5.567529 4.712715 8.037165 6.062600 5.266656 45 H 9.261734 9.535064 2.740362 10.627617 10.875139 46 H 7.295599 6.557486 2.672965 8.560004 7.927327 47 H 11.252221 11.157562 4.654904 12.617887 12.535418 48 H 9.716676 8.764539 4.630725 10.951187 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793624 8.843796 0.000000 24 C 7.841130 2.537993 9.783001 0.000000 25 C 2.091132 7.715560 5.337633 8.014530 0.000000 26 C 8.966711 3.031831 11.090276 1.400496 9.217619 27 C 7.909677 3.763458 9.720918 1.400251 7.721223 28 C 9.996828 4.411924 12.188686 2.421671 10.036217 29 C 9.057158 4.946488 10.951190 2.421943 8.676075 30 C 10.038547 5.208143 12.127064 2.794186 9.791629 31 C 11.270365 6.619395 13.398728 4.229412 10.871966 32 H 4.832636 4.221261 4.845961 5.693921 5.970425 33 H 3.239207 3.840990 6.110762 4.615214 3.884416 34 H 2.644659 4.517346 5.147156 5.954854 4.136157 35 H 6.343090 4.880193 5.736293 4.917813 6.513316 36 H 6.020112 5.791849 4.338276 6.412946 6.495577 37 H 6.910564 4.657285 5.956008 5.393511 7.551898 38 H 3.705136 5.655950 5.087984 5.587576 3.185213 39 H 4.597550 7.261053 3.369265 7.389151 4.185260 40 H 4.720484 8.515660 2.161347 9.973191 6.024607 41 H 5.585750 9.420154 2.144185 9.811625 5.310997 42 H 1.080328 6.933969 4.875626 8.211496 3.150494 43 H 7.625563 1.079879 9.813995 2.942753 8.520076 44 H 3.135364 8.552929 5.900871 8.604927 1.080400 45 H 9.182650 2.744862 11.344054 2.162148 9.658330 46 H 7.219947 4.025240 8.806459 2.146489 6.912413 47 H 10.897025 5.075217 13.184309 3.404368 10.998772 48 H 9.324459 5.884775 11.092366 3.404938 8.705371 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755557 4.825397 6.829804 6.063788 6.962674 34 H 7.021075 6.359803 8.228119 7.669746 8.514582 35 H 6.211731 4.761066 7.162925 5.941596 7.047787 36 H 7.669639 6.422055 8.738482 7.660647 8.735784 37 H 6.492804 5.654228 7.607130 6.900866 7.786331 38 H 6.947037 5.176128 7.788345 6.252193 7.487618 39 H 8.782179 6.970314 9.663045 8.043109 9.335716 40 H 11.150582 10.206546 12.381127 11.534264 12.557970 41 H 11.193360 9.448705 12.122120 10.523917 11.818886 42 H 9.268756 8.446117 10.381110 9.651257 10.555571 43 H 2.929751 4.299353 4.258229 5.300106 5.283167 44 H 9.811731 8.161107 10.523031 8.996818 10.151576 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878822 2.593863 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730455 0.000000 36 H 10.023435 2.492838 4.743554 4.531048 1.775913 37 H 9.105246 2.474573 4.897820 4.856647 1.774434 38 H 8.654486 4.034882 2.571812 3.478964 3.480639 39 H 10.486105 4.305562 4.508529 4.617703 3.518805 40 H 13.917343 4.512082 6.141394 4.678338 6.463627 41 H 12.964235 5.796007 6.571736 6.158343 5.545976 42 H 11.835657 4.756170 3.632456 2.540781 6.741898 43 H 6.623136 5.156666 4.671489 5.291628 5.938294 44 H 11.136703 6.907494 4.774631 5.187816 7.120303 45 H 4.583693 6.828598 6.010745 7.074235 6.644179 46 H 4.597578 5.588904 4.280196 5.824770 3.959129 47 H 2.675653 8.947841 7.744588 9.086277 8.163119 48 H 2.675797 8.059324 6.514387 8.172797 6.186783 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149874 4.689409 2.394780 0.000000 40 H 4.973079 6.181358 6.023019 4.948314 0.000000 41 H 4.518757 6.285517 4.734761 2.494155 4.297952 42 H 6.246247 7.042844 4.522384 5.255257 4.317016 43 H 6.830496 5.623957 6.644433 8.318927 9.355295 44 H 7.183232 8.308085 3.709125 4.560073 6.823414 45 H 7.949825 6.655658 7.499272 9.293989 11.201522 46 H 5.630108 5.099298 4.217428 5.943337 9.439510 47 H 9.706597 8.493275 8.834687 10.723936 13.291027 48 H 7.930815 7.348395 6.307398 8.008319 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043213 0.000000 43 H 10.463363 7.604933 0.000000 44 H 5.541751 4.166382 9.360427 0.000000 45 H 11.636933 9.362761 2.295594 10.334152 0.000000 46 H 8.425465 7.825627 4.765775 7.322276 4.294798 47 H 13.175193 11.234715 4.715167 11.495809 2.455000 48 H 10.459451 10.012170 6.316038 8.902889 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0272125304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850924462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003390 -0.000002249 2 9 0.000000364 -0.000002217 -0.000000403 3 9 -0.000000344 0.000001926 0.000000408 4 8 -0.000000259 0.000001620 0.000000579 5 7 0.000000172 -0.000000867 0.000003232 6 7 -0.000000043 -0.000000444 -0.000001576 7 7 0.000000157 0.000000722 0.000004083 8 7 0.000000190 -0.000000852 0.000005472 9 7 -0.000000273 0.000001891 -0.000000543 10 6 -0.000000064 0.000000194 0.000000178 11 6 0.000000054 -0.000000384 -0.000001685 12 6 0.000000256 -0.000001296 0.000001437 13 6 -0.000000118 0.000000638 0.000000215 14 6 -0.000000259 0.000001141 -0.000002991 15 6 0.000000213 -0.000001117 -0.000001824 16 6 0.000000126 -0.000000555 -0.000000061 17 6 -0.000000382 0.000002324 0.000000557 18 6 0.000000163 -0.000001477 -0.000001761 19 6 0.000000020 -0.000000192 0.000000006 20 6 -0.000000458 0.000002794 0.000000620 21 6 0.000000299 -0.000001667 0.000004054 22 6 0.000000494 -0.000003160 -0.000002009 23 6 -0.000000237 0.000001526 0.000000370 24 6 0.000000120 -0.000000770 -0.000001485 25 6 -0.000000005 0.000000549 0.000005344 26 6 0.000000332 -0.000001695 -0.000001917 27 6 -0.000000148 0.000000899 -0.000000844 28 6 0.000000152 -0.000000976 -0.000001820 29 6 -0.000000134 0.000001543 -0.000000462 30 6 -0.000000052 0.000000630 -0.000001020 31 6 -0.000000496 0.000001244 -0.000000580 32 1 0.000000193 -0.000001360 -0.000002120 33 1 0.000000271 -0.000001432 0.000001567 34 1 0.000000444 -0.000002488 0.000001040 35 1 -0.000000417 0.000002106 -0.000002640 36 1 -0.000000349 0.000001693 -0.000002971 37 1 -0.000000203 0.000000683 -0.000004314 38 1 -0.000000234 0.000001751 0.000001858 39 1 -0.000000553 0.000003303 0.000000770 40 1 0.000000194 -0.000001161 -0.000000207 41 1 -0.000000687 0.000004101 0.000000891 42 1 0.000000529 -0.000002791 0.000003593 43 1 0.000000692 -0.000004243 -0.000002230 44 1 -0.000000136 0.000001585 0.000006371 45 1 0.000000447 -0.000002972 -0.000002501 46 1 -0.000000299 0.000001599 -0.000000431 47 1 0.000000232 -0.000001771 -0.000002047 48 1 -0.000000500 0.000002816 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001755 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 0.000000063 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= 9.55D-12 DEPred=-5.42D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00299 0.00316 0.00550 0.00637 Eigenvalues --- 0.00895 0.00972 0.01243 0.01474 0.01525 Eigenvalues --- 0.01741 0.01873 0.01966 0.02098 0.02106 Eigenvalues --- 0.02150 0.02163 0.02181 0.02196 0.02208 Eigenvalues --- 0.02212 0.02219 0.02236 0.02245 0.02257 Eigenvalues --- 0.02274 0.02287 0.02295 0.02328 0.02479 Eigenvalues --- 0.02518 0.02722 0.02972 0.03490 0.03936 Eigenvalues --- 0.04956 0.05278 0.05341 0.05576 0.05615 Eigenvalues --- 0.05706 0.06030 0.06480 0.06531 0.07032 Eigenvalues --- 0.07714 0.08323 0.08515 0.09310 0.12378 Eigenvalues --- 0.14511 0.15260 0.15524 0.15949 0.15979 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16032 0.16094 0.16184 0.16439 0.17090 Eigenvalues --- 0.17585 0.19755 0.20564 0.21979 0.22192 Eigenvalues --- 0.22841 0.23013 0.23276 0.23924 0.24056 Eigenvalues --- 0.24217 0.24708 0.24852 0.25014 0.25277 Eigenvalues --- 0.25572 0.25869 0.26313 0.26614 0.27542 Eigenvalues --- 0.28624 0.29267 0.29882 0.30857 0.32039 Eigenvalues --- 0.32573 0.32820 0.34052 0.34519 0.34534 Eigenvalues --- 0.34609 0.34675 0.34819 0.34958 0.35069 Eigenvalues --- 0.35463 0.35490 0.35563 0.35606 0.35653 Eigenvalues --- 0.35734 0.35805 0.36050 0.36076 0.36250 Eigenvalues --- 0.36518 0.40395 0.41549 0.42108 0.42645 Eigenvalues --- 0.42962 0.43561 0.44317 0.45939 0.46563 Eigenvalues --- 0.46730 0.46843 0.47548 0.47826 0.47951 Eigenvalues --- 0.48016 0.49318 0.49914 0.50225 0.52109 Eigenvalues --- 0.52492 0.53566 0.55255 0.56455 0.61403 Eigenvalues --- 0.64542 0.65608 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.94956238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44718 0.55282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 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0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 -0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 -0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 0.00000 2.07761 A74 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 0.00000 -0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00000 0.00001 -2.84255 D6 -0.75685 0.00000 0.00000 0.00000 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00000 0.00001 1.35651 D8 3.03736 -0.00000 -0.00000 -0.00000 -0.00001 3.03735 D9 0.00992 -0.00000 -0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 -0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 -0.00000 -0.00001 -0.00001 1.05799 D12 3.12130 -0.00000 -0.00000 -0.00001 -0.00001 3.12129 D13 1.97291 -0.00000 -0.00001 -0.00001 -0.00002 1.97289 D14 -2.22410 -0.00000 -0.00001 -0.00001 -0.00002 -2.22412 D15 -0.16080 -0.00000 -0.00001 -0.00001 -0.00002 -0.16082 D16 -0.01610 0.00000 -0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 -0.00000 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3.13841 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 -0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D89 -2.92653 0.00000 -0.00000 0.00001 0.00001 -2.92652 D90 0.21671 -0.00000 -0.00000 0.00001 0.00001 0.21672 D91 0.22980 -0.00000 -0.00000 0.00001 0.00001 0.22980 D92 -2.91016 -0.00000 -0.00000 0.00001 0.00001 -2.91015 D93 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 -0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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=-1.523966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702616 2.596032 2 9 0 -3.549743 -0.996938 1.767324 3 9 0 -6.992064 -0.956244 -1.398044 4 8 0 -0.814854 0.235609 -1.266418 5 7 0 -2.118002 2.018922 0.700421 6 7 0 1.555448 -1.053177 0.250009 7 7 0 -1.848167 2.725563 -0.421915 8 7 0 -3.657574 3.572030 0.623983 9 7 0 8.632067 0.992241 -1.669905 10 6 0 -1.513919 -0.222733 -0.135133 11 6 0 -0.878887 -1.581456 0.288216 12 6 0 -1.366044 0.817229 1.003278 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818768 -2.562048 -0.887484 15 6 0 0.489170 -1.409247 0.897567 16 6 0 -3.943089 -0.804528 0.487828 17 6 0 -3.470888 -0.248756 -1.767166 18 6 0 2.658565 -0.984789 1.075106 19 6 0 -5.286272 -0.986595 0.208973 20 6 0 -4.810125 -0.420900 -2.100111 21 6 0 -3.202430 2.529623 1.300661 22 6 0 2.416984 -1.301261 2.383380 23 6 0 -5.695600 -0.786907 -1.100040 24 6 0 3.953521 -0.574080 0.498793 25 6 0 -2.798467 3.644447 -0.421784 26 6 0 5.151764 -0.726320 1.207614 27 6 0 3.989670 -0.017016 -0.785370 28 6 0 6.357027 -0.323116 0.655848 29 6 0 5.189574 0.387687 -1.348635 30 6 0 6.378887 0.237057 -0.626878 31 6 0 7.624969 0.654436 -1.203892 32 1 0 -1.530680 -1.998294 1.060829 33 1 0 -0.311727 1.081041 1.105881 34 1 0 -1.733459 0.429164 1.952140 35 1 0 -0.159698 -2.178706 -1.667184 36 1 0 -1.814752 -2.714478 -1.309956 37 1 0 -0.436468 -3.527455 -0.547859 38 1 0 -1.011848 1.182607 -1.366713 39 1 0 -2.757866 0.030854 -2.532845 40 1 0 -5.983275 -1.271833 0.986466 41 1 0 -5.164103 -0.275469 -3.113364 42 1 0 -3.611568 2.120397 2.212937 43 1 0 3.101845 -1.308129 3.218280 44 1 0 -2.866361 4.390513 -1.200270 45 1 0 5.152430 -1.174146 2.195090 46 1 0 3.063249 0.096682 -1.335577 47 1 0 7.280168 -0.445759 1.210606 48 1 0 5.209123 0.820680 -2.342283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600376 4.266424 6.292516 0.000000 5 N 5.073540 3.504793 6.083719 2.957508 0.000000 6 N 2.560131 5.326197 8.705482 3.094972 4.809875 7 N 5.960927 4.641674 6.400641 2.825030 1.353436 8 N 7.158800 4.711085 5.976009 4.773507 2.188211 9 N 9.348244 12.812801 15.747507 9.485758 11.056062 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372228 2.392219 3.829887 12 C 3.662981 2.939985 6.368960 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117742 6.399130 2.823205 5.019435 15 C 1.745161 4.152023 7.838616 3.014774 4.311445 16 C 5.233946 1.352351 3.588283 3.734316 3.368680 17 C 6.250861 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246791 9.962525 4.363111 5.654932 19 C 6.542100 2.333259 2.343746 4.864580 4.394609 20 C 7.399415 4.108215 2.353794 4.133793 4.587291 21 C 5.942302 3.574217 5.813398 4.189619 1.340555 22 C 1.715644 6.006161 10.146348 5.111533 5.867032 23 C 7.497150 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621480 11.115299 5.148686 6.605128 25 C 7.097830 5.186430 6.301246 4.033398 2.089188 26 C 4.705954 8.723688 12.422354 6.530442 7.787368 27 C 4.968842 8.019928 11.038840 4.835150 6.607289 28 C 6.079921 9.991672 13.521004 7.446017 8.792796 29 C 6.287149 9.380941 12.255647 6.006916 7.762746 30 C 6.759633 10.287499 13.446226 7.222113 8.782590 31 C 8.190716 11.680298 14.706789 8.450441 10.020665 32 H 2.775465 2.361878 6.079361 3.304361 4.075888 33 H 3.335174 3.903876 7.419371 2.568208 2.075246 34 H 3.345023 2.316637 6.387175 3.352672 2.059613 35 H 4.387736 4.968383 6.946083 2.533528 5.201979 36 H 4.787810 3.928078 5.468428 3.115238 5.151568 37 H 3.827760 4.632070 7.092939 3.849696 5.928580 38 H 5.213096 4.584050 6.351271 0.972456 2.489185 39 H 6.457838 4.491645 4.493391 2.328317 3.849136 40 H 6.948563 2.570483 2.608283 5.836133 5.084410 41 H 8.352200 5.191126 2.597541 4.752723 5.393321 42 H 5.821955 3.149629 5.825174 4.845611 2.128084 43 H 2.452566 6.815111 11.105010 6.151111 6.682491 44 H 8.044077 6.188558 6.756356 4.634251 3.130033 45 H 4.439710 8.714483 12.666761 7.041159 8.080155 46 H 4.897775 7.386181 10.110483 3.881207 5.889453 47 H 6.780733 10.858209 14.517653 8.492896 9.729365 48 H 7.108159 9.844305 12.366002 6.147202 8.023752 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695662 12.765285 0.000000 10 C 3.202965 2.981009 4.423995 10.333088 0.000000 11 C 2.491290 4.471488 5.864490 10.045716 1.558402 12 C 3.549781 2.430094 3.603318 10.350785 1.548989 13 C 4.651896 3.361875 4.203072 11.779295 1.536036 14 C 3.034383 5.406963 6.926056 10.127361 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509291 4.204506 4.387973 12.884826 2.574380 17 C 5.475413 3.645477 4.511191 12.166802 2.548321 18 C 1.379249 6.026476 7.801391 6.864872 4.410785 19 C 6.842167 5.098892 4.858595 14.183305 3.864265 20 C 6.814936 4.635706 4.969160 13.523113 3.842576 21 C 6.047952 2.199929 1.323503 12.298094 3.533842 22 C 2.314101 6.502039 7.984027 7.766372 4.791464 23 C 7.380463 5.253574 5.111374 14.448950 4.328487 24 C 2.458086 6.737577 8.668025 5.389378 5.515270 25 C 6.440151 1.321899 1.355337 11.800386 4.085010 26 C 3.735952 7.973073 9.819413 4.831777 6.818203 27 C 2.840964 6.460200 8.564336 4.832479 5.545684 28 C 4.873691 8.819367 10.745483 3.509287 7.911228 29 C 4.223580 7.473572 9.607459 3.509909 6.839738 30 C 5.069438 8.597621 10.649753 2.595193 7.921464 31 C 6.470616 9.728380 11.796154 1.159968 9.242886 32 H 3.327891 4.961265 5.978546 10.939910 2.140846 33 H 2.962051 2.720158 4.199040 9.365059 2.164534 34 H 3.988922 3.304957 3.917119 10.994562 2.197698 35 H 2.807877 5.334181 7.110242 9.346125 2.829651 36 H 4.068373 5.512149 6.830541 11.090778 2.771192 37 H 3.275114 6.411630 7.883617 10.194360 3.500348 38 H 3.768757 1.993185 4.083145 9.650558 1.934901 39 H 5.246339 3.541898 4.828558 11.462963 2.713067 40 H 7.577765 5.921303 5.385470 15.026329 4.725859 41 H 7.554434 5.219724 5.571413 13.929284 4.711314 42 H 6.373595 3.227732 2.152703 12.894022 3.924770 43 H 3.356631 7.350123 8.731326 7.731068 5.807644 44 H 7.161666 2.101098 2.150310 11.999277 4.923987 45 H 4.090997 8.429994 10.129695 5.633763 7.125681 46 H 2.471786 5.645158 7.815841 5.650268 4.742737 47 H 5.836448 9.800454 11.667088 3.491821 8.899253 48 H 4.855992 7.557892 9.746126 3.492574 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839497 4.492048 17 C 3.566392 3.638963 1.394844 3.627520 4.912190 18 C 3.672707 4.410204 5.889778 4.293174 2.217647 19 C 4.448054 4.387812 2.448925 4.862393 5.831684 20 C 4.744010 4.798509 2.438489 4.688914 6.168098 21 C 4.829582 2.528447 3.456216 6.032821 5.413418 22 C 3.915481 4.550163 6.181602 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194208 6.529098 24 C 4.940782 5.521596 7.020512 5.352431 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171634 26 C 6.159976 6.701203 8.326042 6.588367 4.722531 27 C 5.225219 5.707792 7.007962 5.441386 4.126025 28 C 7.353709 7.814533 9.423605 7.673768 5.972425 29 C 6.586579 6.977974 8.276335 6.709230 5.510734 30 C 7.537883 7.935865 9.402860 7.727169 6.302620 31 C 8.918586 9.259396 10.704543 9.041160 7.719751 32 H 1.093397 2.820920 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071150 35 H 2.167379 4.190736 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780129 3.754694 39 H 3.753464 3.880686 2.130288 3.631866 4.938103 40 H 5.161220 5.067869 3.424289 5.643446 6.474514 41 H 5.624893 5.706661 3.422490 5.391189 7.023711 42 H 4.987565 2.864245 3.752450 6.271971 5.568181 43 H 4.950375 5.420831 7.181152 5.813846 3.495998 44 H 6.467615 4.458131 4.880597 7.254555 7.021234 45 H 6.338680 6.919284 8.607021 6.861759 4.846115 46 H 4.581844 5.060441 6.146647 4.726488 3.725673 47 H 8.289197 8.740429 10.415001 8.629798 6.866145 48 H 7.053627 7.377371 8.512021 7.063621 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796356 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147652 6.837633 4.230599 4.780745 22 C 6.655103 7.280236 1.367515 8.010444 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899980 7.769316 1.475714 9.253537 9.142170 25 C 4.683047 4.173635 7.310930 5.294674 4.836383 26 C 9.123627 9.133867 2.510061 10.488929 10.501122 27 C 8.072786 7.528449 2.483908 9.379334 8.906630 28 C 10.312729 10.122473 3.780505 11.670747 11.502616 29 C 9.391459 8.693897 3.763538 10.679801 10.060443 30 C 10.434110 9.927454 4.269714 11.758908 11.304747 31 C 11.781785 11.146797 5.704916 13.091575 12.513638 32 H 2.751931 3.850045 4.310124 3.981667 4.820215 33 H 4.138133 4.472478 3.618181 5.461288 5.724491 34 H 2.923811 4.160706 4.696629 4.203033 5.158413 35 H 4.565796 3.833887 4.109526 5.587742 4.990369 36 H 3.377833 3.005265 5.356389 4.164635 3.854492 37 H 4.558879 4.630798 4.321851 5.527149 5.584716 38 H 3.997524 2.873333 4.912434 5.045684 4.187603 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411904 4.633993 7.088822 4.058805 5.147534 43 H 7.572323 8.317317 2.212293 8.917389 9.574535 44 H 5.567536 4.712710 8.037164 6.062608 5.266652 45 H 9.261740 9.535064 2.740362 10.627622 10.875139 46 H 7.295598 6.557481 2.672965 8.560002 7.927322 47 H 11.252227 11.157560 4.654904 12.617892 12.535416 48 H 9.716677 8.764533 4.630725 10.951186 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793604 8.843800 0.000000 24 C 7.841148 2.537993 9.783001 0.000000 25 C 2.091132 7.715562 5.337632 8.014535 0.000000 26 C 8.966738 3.031832 11.090277 1.400496 9.217631 27 C 7.909690 3.763457 9.720916 1.400251 7.721224 28 C 9.996856 4.411925 12.188686 2.421671 10.036230 29 C 9.057173 4.946487 10.951187 2.421943 8.676078 30 C 10.038571 5.208143 12.127061 2.794186 9.791639 31 C 11.270390 6.619395 13.398725 4.229411 10.871977 32 H 4.832629 4.221261 4.845965 5.693921 5.970423 33 H 3.239212 3.840994 6.110762 4.615228 3.884415 34 H 2.644660 4.517358 5.147154 5.954869 4.136157 35 H 6.343082 4.880192 5.736285 4.917810 6.513312 36 H 6.020097 5.791848 4.338269 6.412944 6.495573 37 H 6.910555 4.657283 5.956004 5.393506 7.551895 38 H 3.705130 5.655942 5.087989 5.587571 3.185209 39 H 4.597527 7.261052 3.369265 7.389147 4.185246 40 H 4.720475 8.515667 2.161347 9.973195 6.024614 41 H 5.585724 9.420155 2.144185 9.811621 5.310986 42 H 1.080328 6.933991 4.875595 8.211521 3.150495 43 H 7.625581 1.079879 9.814000 2.942752 8.520079 44 H 3.135364 8.552928 5.900874 8.604928 1.080400 45 H 9.182679 2.744864 11.344056 2.162148 9.658345 46 H 7.219951 4.025238 8.806455 2.146489 6.912407 47 H 10.897058 5.075218 13.184310 3.404368 10.998789 48 H 9.324471 5.884774 11.092361 3.404938 8.705370 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755575 4.825409 6.829823 6.063802 6.962692 34 H 7.021094 6.359815 8.228139 7.669760 8.514599 35 H 6.211724 4.761067 7.162919 5.941596 7.047783 36 H 7.669633 6.422056 8.738476 7.660646 8.735781 37 H 6.492794 5.654228 7.607120 6.900864 7.786325 38 H 6.947033 5.176121 7.788342 6.252188 7.487615 39 H 8.782175 6.970308 9.663040 8.043102 9.335710 40 H 11.150587 10.206547 12.381133 11.534265 12.557973 41 H 11.193356 9.448698 12.122115 10.523909 11.818879 42 H 9.268790 8.446135 10.381146 9.651279 10.555601 43 H 2.929752 4.299351 4.258230 5.300105 5.283166 44 H 9.811738 8.161103 10.523040 8.996817 10.151580 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276968 3.312126 0.000000 34 H 9.878840 2.593860 1.778320 0.000000 35 H 8.297131 3.058463 4.282401 4.730457 0.000000 36 H 10.023431 2.492837 4.743555 4.531045 1.775913 37 H 9.105238 2.474573 4.897821 4.856647 1.774434 38 H 8.654484 4.034882 2.571809 3.478963 3.480642 39 H 10.486098 4.305568 4.508527 4.617700 3.518807 40 H 13.917346 4.512082 6.141395 4.678339 6.463616 41 H 12.964227 5.796014 6.571734 6.158340 5.545973 42 H 11.835689 4.756160 3.632463 2.540782 6.741886 43 H 6.623136 5.156666 4.671492 5.291641 5.938293 44 H 11.136709 6.907493 4.774629 5.187816 7.120300 45 H 4.583693 6.828596 6.010762 7.074256 6.644171 46 H 4.597578 5.588906 4.280203 5.824778 3.959135 47 H 2.675653 8.947840 7.744608 9.086300 8.163111 48 H 2.675796 8.059325 6.514400 8.172809 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149884 4.689416 2.394782 0.000000 40 H 4.973065 6.181348 6.023024 4.948314 0.000000 41 H 4.518761 6.285520 4.734765 2.494155 4.297952 42 H 6.246226 7.042832 4.522376 5.255230 4.316995 43 H 6.830495 5.623955 6.644425 8.318926 9.355304 44 H 7.183231 8.308083 3.709121 4.560061 6.823425 45 H 7.949817 6.655645 7.499270 9.293986 11.201529 46 H 5.630113 5.099303 4.217419 5.943330 9.439509 47 H 9.706589 8.493263 8.834686 10.723932 13.291033 48 H 7.930816 7.348396 6.307393 8.008311 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043179 0.000000 43 H 10.463364 7.604960 0.000000 44 H 5.541744 4.166382 9.360426 0.000000 45 H 11.636931 9.362799 2.295598 10.334162 0.000000 46 H 8.425458 7.825635 4.765773 7.322265 4.294798 47 H 13.175188 11.234756 4.715169 11.495821 2.455000 48 H 10.459441 10.012187 6.316036 8.902884 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0271905052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850703931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 1645. 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 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000505 -0.000003396 -0.000002261 2 9 0.000000368 -0.000002193 -0.000000343 3 9 -0.000000329 0.000001945 0.000000422 4 8 -0.000000281 0.000001613 0.000000620 5 7 0.000000094 -0.000000895 0.000003076 6 7 0.000000009 -0.000000409 -0.000001508 7 7 -0.000000163 0.000000364 0.000003807 8 7 0.000000423 -0.000000696 0.000005593 9 7 -0.000000470 0.000001868 -0.000000419 10 6 0.000000002 0.000000150 0.000000193 11 6 0.000000014 -0.000000326 -0.000001748 12 6 0.000000291 -0.000001330 0.000001430 13 6 -0.000000114 0.000000667 0.000000171 14 6 -0.000000252 0.000001112 -0.000003020 15 6 0.000000225 -0.000001178 -0.000001811 16 6 0.000000139 -0.000000544 -0.000000026 17 6 -0.000000382 0.000002317 0.000000550 18 6 0.000000216 -0.000001453 -0.000001727 19 6 -0.000000047 -0.000000137 -0.000000050 20 6 -0.000000456 0.000002755 0.000000638 21 6 0.000000425 -0.000001517 0.000004178 22 6 0.000000523 -0.000003171 -0.000002084 23 6 -0.000000219 0.000001538 0.000000374 24 6 0.000000134 -0.000000797 -0.000001489 25 6 0.000000005 0.000000576 0.000005446 26 6 0.000000224 -0.000001687 -0.000001990 27 6 -0.000000185 0.000000855 -0.000000775 28 6 0.000000045 -0.000001054 -0.000001571 29 6 -0.000000361 0.000001517 -0.000000533 30 6 -0.000000202 0.000000609 -0.000000948 31 6 0.000000100 0.000001414 -0.000000884 32 1 0.000000180 -0.000001365 -0.000002091 33 1 0.000000292 -0.000001423 0.000001585 34 1 0.000000423 -0.000002489 0.000001040 35 1 -0.000000413 0.000002114 -0.000002632 36 1 -0.000000350 0.000001684 -0.000002976 37 1 -0.000000193 0.000000679 -0.000004328 38 1 -0.000000271 0.000001761 0.000001847 39 1 -0.000000546 0.000003252 0.000000748 40 1 0.000000200 -0.000001127 -0.000000199 41 1 -0.000000676 0.000004079 0.000000892 42 1 0.000000547 -0.000002738 0.000003648 43 1 0.000000684 -0.000004227 -0.000002245 44 1 -0.000000163 0.000001569 0.000006366 45 1 0.000000456 -0.000002958 -0.000002486 46 1 -0.000000275 0.000001567 -0.000000449 47 1 0.000000290 -0.000001731 -0.000002027 48 1 -0.000000467 0.000002835 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000105 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= 2.00D-11 DEPred=-1.52D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00303 0.00372 0.00513 0.00675 Eigenvalues --- 0.00885 0.00983 0.01182 0.01471 0.01537 Eigenvalues --- 0.01742 0.01880 0.01978 0.02102 0.02105 Eigenvalues --- 0.02149 0.02163 0.02178 0.02198 0.02209 Eigenvalues --- 0.02214 0.02222 0.02238 0.02246 0.02258 Eigenvalues --- 0.02273 0.02287 0.02293 0.02329 0.02471 Eigenvalues --- 0.02515 0.02721 0.03133 0.03485 0.03973 Eigenvalues --- 0.04988 0.05226 0.05278 0.05562 0.05615 Eigenvalues --- 0.05698 0.06036 0.06469 0.06523 0.07003 Eigenvalues --- 0.07741 0.08338 0.08492 0.09307 0.12314 Eigenvalues --- 0.14596 0.15200 0.15572 0.15955 0.15977 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16038 0.16102 0.16177 0.16436 0.17107 Eigenvalues --- 0.17865 0.19600 0.20196 0.21991 0.22174 Eigenvalues --- 0.22849 0.23075 0.23343 0.23991 0.24117 Eigenvalues --- 0.24289 0.24770 0.24852 0.25010 0.25213 Eigenvalues --- 0.25651 0.25868 0.26262 0.26785 0.27455 Eigenvalues --- 0.28586 0.29211 0.29916 0.30708 0.32105 Eigenvalues --- 0.32395 0.32851 0.33654 0.34518 0.34532 Eigenvalues --- 0.34591 0.34633 0.34700 0.34922 0.35099 Eigenvalues --- 0.35435 0.35489 0.35564 0.35591 0.35656 Eigenvalues --- 0.35740 0.35812 0.36050 0.36085 0.36254 Eigenvalues --- 0.36368 0.40573 0.41435 0.42152 0.42649 Eigenvalues --- 0.42976 0.43559 0.44364 0.45996 0.46481 Eigenvalues --- 0.46653 0.46826 0.47547 0.47828 0.47943 Eigenvalues --- 0.48022 0.49319 0.50108 0.50286 0.52104 Eigenvalues --- 0.52509 0.53573 0.55253 0.56458 0.61255 Eigenvalues --- 0.64303 0.65264 1.29003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.26221615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70925391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64656 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09748 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90024 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 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0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.952393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762543 -1.702641 2.596010 2 9 0 -3.549740 -0.996889 1.767328 3 9 0 -6.992072 -0.956227 -1.398027 4 8 0 -0.814858 0.235607 -1.266440 5 7 0 -2.117985 2.018914 0.700429 6 7 0 1.555445 -1.053189 0.249994 7 7 0 -1.848201 2.725547 -0.421924 8 7 0 -3.657544 3.572039 0.624065 9 7 0 8.632068 0.992260 -1.669874 10 6 0 -1.513916 -0.222735 -0.135152 11 6 0 -0.878890 -1.581464 0.288186 12 6 0 -1.366019 0.817220 1.003262 13 6 0 -2.998720 -0.432965 -0.467670 14 6 0 -0.818766 -2.562046 -0.887522 15 6 0 0.489165 -1.409265 0.897545 16 6 0 -3.943090 -0.804497 0.487830 17 6 0 -3.470893 -0.248773 -1.767176 18 6 0 2.658557 -0.984800 1.075098 19 6 0 -5.286275 -0.986559 0.208983 20 6 0 -4.810132 -0.420914 -2.100114 21 6 0 -3.202376 2.529631 1.300724 22 6 0 2.416969 -1.301277 2.383370 23 6 0 -5.695607 -0.786894 -1.100033 24 6 0 3.953516 -0.574084 0.498794 25 6 0 -2.798491 3.644441 -0.421748 26 6 0 5.151747 -0.726252 1.207651 27 6 0 3.989678 -0.017086 -0.785398 28 6 0 6.357011 -0.323042 0.655892 29 6 0 5.189584 0.387621 -1.348656 30 6 0 6.378884 0.237064 -0.626864 31 6 0 7.624968 0.654449 -1.203870 32 1 0 -1.530688 -1.998306 1.060792 33 1 0 -0.311700 1.081030 1.105843 34 1 0 -1.733414 0.429151 1.952131 35 1 0 -0.159685 -2.178703 -1.667213 36 1 0 -1.814747 -2.714465 -1.310006 37 1 0 -0.436478 -3.527459 -0.547901 38 1 0 -1.011877 1.182598 -1.366746 39 1 0 -2.757871 0.030815 -2.532864 40 1 0 -5.983280 -1.271776 0.986483 41 1 0 -5.164111 -0.275500 -3.113369 42 1 0 -3.611470 2.120412 2.213023 43 1 0 3.101823 -1.308147 3.218275 44 1 0 -2.866417 4.390502 -1.200236 45 1 0 5.152403 -1.174022 2.195151 46 1 0 3.063267 0.096556 -1.335632 47 1 0 7.280142 -0.445627 1.210678 48 1 0 5.209143 0.820560 -2.342328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754628 4.676620 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073523 3.504749 6.083724 2.957515 0.000000 6 N 2.560131 5.326198 8.705482 3.094980 4.809865 7 N 5.960936 4.641614 6.400597 2.825032 1.353436 8 N 7.158770 4.711027 5.976046 4.773537 2.188212 9 N 9.348245 12.812787 15.747515 9.485762 11.056039 10 C 3.851185 2.891941 5.669484 1.406617 2.467405 11 C 2.834614 3.108541 6.372223 2.392218 3.829886 12 C 3.662966 2.939970 6.368970 2.406990 1.449562 13 C 5.014509 2.369989 4.133549 2.419561 2.855146 14 C 3.920983 4.117786 6.399138 2.823199 5.019437 15 C 1.745161 4.152027 7.838609 3.014781 4.311438 16 C 5.233934 1.352351 3.588282 3.734316 3.368658 17 C 6.250847 3.613670 3.610466 2.745885 3.614116 18 C 2.534431 6.246782 9.962520 4.363118 5.654912 19 C 6.542084 2.333259 2.343746 4.864580 4.394593 20 C 7.399399 4.108216 2.353794 4.133794 4.587314 21 C 5.942262 3.574175 5.813455 4.189644 1.340556 22 C 1.715644 6.006145 10.146333 5.111538 5.867006 23 C 7.497134 3.587562 1.341006 4.989480 4.890153 24 C 3.981741 7.621469 11.115298 5.148692 6.605106 25 C 7.097824 5.186363 6.301221 4.033417 2.089188 26 C 4.705952 8.723667 12.422350 6.530441 7.787311 27 C 4.968845 8.019928 11.038846 4.835165 6.607309 28 C 6.079920 9.991651 13.521003 7.446016 8.792742 29 C 6.287152 9.380938 12.255656 6.006928 7.762759 30 C 6.759634 10.287486 13.446230 7.222117 8.782567 31 C 8.190717 11.680284 14.706795 8.450444 10.020641 32 H 2.775468 2.361906 6.079345 3.304359 4.075885 33 H 3.335179 3.903871 7.419376 2.568196 2.075248 34 H 3.344983 2.316631 6.387199 3.352671 2.059612 35 H 4.387733 4.968423 6.946108 2.533528 5.201986 36 H 4.787815 3.928136 5.468441 3.115221 5.151570 37 H 3.827765 4.632113 7.092938 3.849693 5.928579 38 H 5.213118 4.584030 6.351242 0.972456 2.489199 39 H 6.457827 4.491645 4.493391 2.328320 3.849179 40 H 6.948550 2.570486 2.608279 5.836133 5.084385 41 H 8.352183 5.191126 2.597543 4.752724 5.393354 42 H 5.821890 3.149606 5.825278 4.845636 2.128083 43 H 2.452564 6.815088 11.104990 6.151116 6.682461 44 H 8.044080 6.188485 6.756305 4.634268 3.130033 45 H 4.439707 8.714454 12.666754 7.041155 8.080074 46 H 4.897780 7.386193 10.110494 3.881234 5.889514 47 H 6.780732 10.858181 14.517650 8.492892 9.729292 48 H 7.108163 9.844310 12.366015 6.147218 8.023792 6 7 8 9 10 6 N 0.000000 7 N 5.129828 0.000000 8 N 6.979106 2.254853 0.000000 9 N 7.612381 10.695686 12.765264 0.000000 10 C 3.202963 2.980999 4.424010 10.333082 0.000000 11 C 2.491289 4.471484 5.864497 10.045714 1.558402 12 C 3.549761 2.430096 3.603318 10.350751 1.548990 13 C 4.651896 3.361843 4.203093 11.779295 1.536036 14 C 3.034382 5.406954 6.926078 10.127360 2.553756 15 C 1.297330 4.929599 6.487170 8.869376 2.546890 16 C 5.509293 4.204453 4.387957 12.884821 2.574381 17 C 5.475412 3.645465 4.511261 12.166810 2.548320 18 C 1.379249 6.026493 7.801368 6.864872 4.410780 19 C 6.842167 5.098835 4.858587 14.183303 3.864265 20 C 6.814936 4.635685 4.969234 13.523125 3.842576 21 C 6.047933 2.199929 1.323503 12.298049 3.533859 22 C 2.314100 6.502050 7.983988 7.766373 4.791457 23 C 7.380463 5.253532 5.111410 14.448957 4.328488 24 C 2.458086 6.737596 8.668002 5.389379 5.515265 25 C 6.440165 1.321899 1.355337 11.800405 4.085012 26 C 3.735958 7.973061 9.819342 4.831777 6.818190 27 C 2.840957 6.460262 8.564369 4.832480 5.545689 28 C 4.873695 8.819359 10.745417 3.509286 7.911214 29 C 4.223574 7.473630 9.607487 3.509910 6.839740 30 C 5.069437 8.597644 10.649731 2.595193 7.921458 31 C 6.470615 9.728403 11.796133 1.159968 9.242879 32 H 3.327891 4.961255 5.978545 10.939910 2.140844 33 H 2.962027 2.720173 4.199036 9.365013 2.164531 34 H 3.988884 3.304958 3.917115 10.994509 2.197700 35 H 2.807870 5.334182 7.110274 9.346119 2.829657 36 H 4.068370 5.512126 6.830568 11.090773 2.771190 37 H 3.275119 6.411624 7.883632 10.194371 3.500348 38 H 3.768785 1.993193 4.083174 9.650585 1.934898 39 H 5.246338 3.541913 4.828652 11.462977 2.713067 40 H 7.577768 5.921239 5.385438 15.026326 4.725861 41 H 7.554432 5.219714 5.571509 13.929301 4.711314 42 H 6.373558 3.227731 2.152703 12.893945 3.924792 43 H 3.356632 7.350134 8.731276 7.731072 5.807636 44 H 7.161691 2.101097 2.150310 11.999324 4.923985 45 H 4.091008 8.429958 10.129590 5.633761 7.125663 46 H 2.471771 5.645262 7.815926 5.650269 4.742753 47 H 5.836455 9.800428 11.666993 3.491820 8.899236 48 H 4.855984 7.557979 9.746192 3.492576 7.152595 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528303 0.000000 14 C 1.532137 3.910753 3.075948 0.000000 15 C 1.507497 2.900021 3.870699 2.495206 0.000000 16 C 3.167468 3.088192 1.393862 3.839527 4.492048 17 C 3.566378 3.638978 1.394844 3.627505 4.912182 18 C 3.672706 4.410176 5.889774 4.293176 2.217647 19 C 4.448059 4.387813 2.448925 4.862419 5.831681 20 C 4.743998 4.798524 2.438490 4.688905 6.168091 21 C 4.829589 2.528446 3.456251 6.032843 5.413403 22 C 3.915480 4.550135 6.181592 4.770561 2.436342 23 C 5.075357 5.073693 2.792552 5.194218 6.529093 24 C 4.940781 5.521564 7.020509 5.352433 3.585841 25 C 5.612393 3.475026 4.082577 6.531212 6.171641 26 C 6.159983 6.701146 8.326033 6.588392 4.722536 27 C 5.225210 5.707790 7.007968 5.441359 4.126022 28 C 7.353714 7.814478 9.423597 7.673790 5.972428 29 C 6.586572 6.977966 8.276341 6.709206 5.510731 30 C 7.537881 7.935831 9.402858 7.727168 6.302620 31 C 8.918584 9.259362 10.704541 9.041160 7.719751 32 H 1.093397 2.820925 2.634692 2.149549 2.110314 33 H 2.842384 1.091653 3.462398 4.183614 2.624184 34 H 2.746178 1.089004 2.863508 4.224626 3.071120 35 H 2.167379 4.190732 3.542121 1.090530 2.755181 36 H 2.171114 4.245629 2.704914 1.092567 3.447440 37 H 2.163716 4.705996 4.018385 1.092479 2.726330 38 H 3.224365 2.424017 2.714024 3.780120 3.754716 39 H 3.753443 3.880705 2.130288 3.631832 4.938095 40 H 5.161232 5.067868 3.424290 5.643482 6.474515 41 H 5.624876 5.706679 3.422490 5.391169 7.023701 42 H 4.987572 2.864241 3.752507 6.272000 5.568151 43 H 4.950374 5.420801 7.181139 5.813850 3.495997 44 H 6.467615 4.458132 4.880573 7.254556 7.021247 45 H 6.338693 6.919211 8.607008 6.861804 4.846124 46 H 4.581827 5.060471 6.146661 4.726431 3.725665 47 H 8.289206 8.740361 10.414990 8.629832 6.866151 48 H 7.053615 7.377381 8.512032 7.063581 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796352 0.000000 19 C 1.383852 2.783010 7.991903 0.000000 20 C 2.756148 1.390699 8.135186 2.424581 0.000000 21 C 3.510821 4.147727 6.837592 4.230618 4.780825 22 C 6.655089 7.280227 1.367515 8.010429 8.550301 23 C 2.364938 2.384115 8.634953 1.385981 1.384979 24 C 7.899974 7.769317 1.475714 9.253532 9.142172 25 C 4.683000 4.173657 7.310936 5.294624 4.836395 26 C 9.123614 9.133865 2.510062 10.488918 10.501122 27 C 8.072790 7.528458 2.483908 9.379338 8.906639 28 C 10.312717 10.122473 3.780506 11.670737 11.502619 29 C 9.391462 8.693906 3.763538 10.679805 10.060454 30 C 10.434105 9.927459 4.269714 11.758904 11.304755 31 C 11.781780 11.146804 5.704916 13.091572 12.513648 32 H 2.751935 3.850021 4.310125 3.981663 4.820191 33 H 4.138133 4.472484 3.618152 5.461289 5.724499 34 H 2.923822 4.160728 4.696579 4.203049 5.158439 35 H 4.565830 3.833890 4.109521 5.587776 4.990379 36 H 3.377875 3.005238 5.356389 4.164672 3.854475 37 H 4.558903 4.630776 4.321861 5.527168 5.584697 38 H 3.997500 2.873312 4.912464 5.045655 4.187579 39 H 3.350684 1.082981 6.586847 3.865954 2.145485 40 H 2.151599 3.865393 8.647054 1.082437 3.409886 41 H 3.839188 2.163316 8.901713 3.399787 1.083112 42 H 3.411943 4.634089 7.088755 4.058869 5.147648 43 H 7.572304 8.317306 2.212294 8.917367 9.574522 44 H 5.567478 4.712716 8.037186 6.062540 5.266643 45 H 9.261722 9.535059 2.740364 10.627606 10.875136 46 H 7.295612 6.557494 2.672964 8.560013 7.927334 47 H 11.252211 11.157559 4.654905 12.617878 12.535417 48 H 9.716686 8.764548 4.630725 10.951195 10.098802 21 22 23 24 25 21 C 0.000000 22 C 6.886582 0.000000 23 C 4.793659 8.843787 0.000000 24 C 7.841105 2.537994 9.783000 0.000000 25 C 2.091132 7.715558 5.337609 8.014546 0.000000 26 C 8.966650 3.031828 11.090273 1.400497 9.217602 27 C 7.909697 3.763463 9.720923 1.400251 7.721286 28 C 9.996771 4.411922 12.188684 2.421672 10.036207 29 C 9.057174 4.946492 10.951195 2.421944 8.676138 30 C 10.038526 5.208145 12.127065 2.794186 9.791655 31 C 11.270345 6.619396 13.398730 4.229411 10.871994 32 H 4.832632 4.221263 4.845950 5.693922 5.970414 33 H 3.239202 3.840976 6.110767 4.615190 3.884422 34 H 2.644655 4.517302 5.147178 5.954816 4.136155 35 H 6.343108 4.880188 5.736310 4.917805 6.513331 36 H 6.020130 5.791851 4.338282 6.412943 6.495570 37 H 6.910568 4.657295 5.956004 5.393518 7.551899 38 H 3.705156 5.655969 5.087962 5.587602 3.185228 39 H 4.597615 7.261046 3.369264 7.389152 4.185302 40 H 4.720474 8.515652 2.161346 9.973190 6.024548 41 H 5.585820 9.420144 2.144186 9.811625 5.311018 42 H 1.080327 6.933905 4.875694 8.211449 3.150494 43 H 7.625514 1.079879 9.813983 2.942755 8.520070 44 H 3.135364 8.552938 5.900829 8.604958 1.080400 45 H 9.182559 2.744854 11.344048 2.162149 9.658285 46 H 7.220008 4.025246 8.806467 2.146489 6.912516 47 H 10.896947 5.075214 13.184305 3.404368 10.998742 48 H 9.324506 5.884781 11.092375 3.404938 8.705466 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804016 6.148829 8.073801 7.527293 8.390852 33 H 5.755509 4.825402 6.829758 6.063787 6.962648 34 H 7.021014 6.359794 8.228062 7.669734 8.514546 35 H 6.211744 4.761029 7.162934 5.941563 7.047776 36 H 7.669656 6.422026 8.738495 7.660619 8.735777 37 H 6.492841 5.654200 7.607161 6.900843 7.786336 38 H 6.947049 5.176173 7.788359 6.252234 7.487644 39 H 8.782178 6.970319 9.663046 8.043115 9.335720 40 H 11.150575 10.206552 12.381121 11.534269 12.557969 41 H 11.193360 9.448707 12.122122 10.523922 11.818890 42 H 9.268669 8.446116 10.381028 9.651252 10.555526 43 H 2.929744 4.299363 4.258226 5.300116 5.283171 44 H 9.811730 8.161187 10.523039 8.996902 10.151621 45 H 1.084277 3.402074 2.131799 3.872814 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276922 3.312140 0.000000 34 H 9.878786 2.593864 1.778319 0.000000 35 H 8.297124 3.058463 4.282383 4.730451 0.000000 36 H 10.023426 2.492841 4.743549 4.531056 1.775913 37 H 9.105249 2.474570 4.897817 4.856641 1.774434 38 H 8.654511 4.034880 2.571821 3.478972 3.480640 39 H 10.486110 4.305540 4.508536 4.617723 3.518791 40 H 13.917341 4.512088 6.141397 4.678353 6.463657 41 H 12.964240 5.795984 6.571743 6.158369 5.545973 42 H 11.835613 4.756168 3.632443 2.540772 6.741916 43 H 6.623140 5.156667 4.671475 5.291582 5.938290 44 H 11.136753 6.907481 4.774640 5.187815 7.120318 45 H 4.583692 6.828611 6.010681 7.074157 6.644210 46 H 4.597578 5.588892 4.280233 5.824788 3.959062 47 H 2.675652 8.947850 7.744530 9.086208 8.163139 48 H 2.675797 8.059315 6.514403 8.172801 6.186734 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979311 4.815209 0.000000 39 H 3.149829 4.689377 2.394771 0.000000 40 H 4.973116 6.181379 6.022996 4.948313 0.000000 41 H 4.518728 6.285489 4.734742 2.494154 4.297952 42 H 6.246277 7.042849 4.522402 5.255330 4.317039 43 H 6.830499 5.623966 6.644453 8.318920 9.355282 44 H 7.183218 8.308084 3.709136 4.560105 6.823340 45 H 7.949860 6.655719 7.499275 9.293988 11.201512 46 H 5.630055 5.099237 4.217494 5.943344 9.439521 47 H 9.706621 8.493322 8.834694 10.723937 13.291018 48 H 7.930771 7.348352 6.307450 8.008328 11.862933 41 42 43 44 45 41 H 0.000000 42 H 6.043305 0.000000 43 H 10.463352 7.604857 0.000000 44 H 5.541755 4.166382 9.360434 0.000000 45 H 11.636932 9.362643 2.295572 10.334122 0.000000 46 H 8.425469 7.825666 4.765788 7.322395 4.294798 47 H 13.175195 11.234610 4.715160 11.495796 2.454999 48 H 10.459458 10.012195 6.316051 8.903008 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627301 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0277383277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856182373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000003 0.000002 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 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3029 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000333 -0.000003212 -0.000002395 2 9 0.000000348 -0.000002231 -0.000000260 3 9 -0.000000903 0.000001928 0.000000187 4 8 -0.000000607 0.000001829 0.000000231 5 7 -0.000000789 -0.000000500 0.000003710 6 7 -0.000000436 -0.000000690 -0.000001146 7 7 0.000000150 0.000000600 0.000003756 8 7 0.000000551 -0.000001048 0.000005274 9 7 -0.000000747 0.000001739 -0.000000370 10 6 -0.000000055 0.000000012 0.000000687 11 6 0.000000244 -0.000000374 -0.000001696 12 6 0.000000361 -0.000001453 0.000000828 13 6 -0.000000252 0.000000527 0.000000473 14 6 -0.000000373 0.000001205 -0.000002931 15 6 0.000000448 -0.000001075 -0.000002020 16 6 0.000001085 -0.000000309 -0.000000179 17 6 -0.000000611 0.000002483 0.000000225 18 6 0.000000572 -0.000001040 -0.000001398 19 6 -0.000001140 -0.000000183 -0.000000824 20 6 -0.000000266 0.000002758 0.000000520 21 6 0.000000692 -0.000002055 0.000004117 22 6 0.000000607 -0.000003387 -0.000002176 23 6 0.000000649 0.000001403 0.000001311 24 6 0.000000144 -0.000001000 -0.000001611 25 6 0.000000173 0.000000693 0.000005396 26 6 0.000000184 -0.000001482 -0.000002228 27 6 -0.000000191 0.000000835 -0.000000618 28 6 -0.000000191 -0.000001017 -0.000002109 29 6 0.000000044 0.000001484 -0.000000209 30 6 -0.000000163 0.000000569 -0.000000906 31 6 0.000000276 0.000001537 -0.000000914 32 1 0.000000255 -0.000001606 -0.000001950 33 1 0.000000332 -0.000001341 0.000001569 34 1 0.000000299 -0.000002442 0.000001038 35 1 -0.000000487 0.000002068 -0.000002543 36 1 -0.000000456 0.000001645 -0.000003042 37 1 -0.000000155 0.000000626 -0.000004394 38 1 0.000000057 0.000001891 0.000001885 39 1 -0.000000481 0.000003312 0.000000862 40 1 0.000000409 -0.000001149 -0.000000083 41 1 -0.000000698 0.000004097 0.000000968 42 1 0.000000345 -0.000002688 0.000003652 43 1 0.000000763 -0.000004254 -0.000002284 44 1 -0.000000226 0.000001634 0.000006375 45 1 0.000000453 -0.000003090 -0.000002339 46 1 -0.000000328 0.000001661 -0.000000467 47 1 0.000000277 -0.000001799 -0.000002016 48 1 -0.000000493 0.000002888 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000636 RMS 0.000000170 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 1.55D-11 DEPred=-6.95D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00311 0.00360 0.00497 0.00613 Eigenvalues --- 0.00885 0.00982 0.01191 0.01472 0.01531 Eigenvalues --- 0.01745 0.01881 0.01970 0.02102 0.02105 Eigenvalues --- 0.02149 0.02162 0.02180 0.02198 0.02209 Eigenvalues --- 0.02212 0.02220 0.02237 0.02248 0.02257 Eigenvalues --- 0.02273 0.02287 0.02293 0.02330 0.02476 Eigenvalues --- 0.02516 0.02724 0.03120 0.03527 0.03960 Eigenvalues --- 0.04964 0.05246 0.05278 0.05572 0.05614 Eigenvalues --- 0.05700 0.06050 0.06489 0.06542 0.07060 Eigenvalues --- 0.07718 0.08326 0.08493 0.09308 0.12330 Eigenvalues --- 0.14459 0.15152 0.15520 0.15934 0.15980 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16035 0.16095 0.16176 0.16424 0.17102 Eigenvalues --- 0.17768 0.19594 0.20464 0.21958 0.22216 Eigenvalues --- 0.22822 0.23075 0.23310 0.23956 0.24081 Eigenvalues --- 0.24264 0.24716 0.24842 0.25010 0.25220 Eigenvalues --- 0.25483 0.25871 0.26278 0.26684 0.27516 Eigenvalues --- 0.28559 0.29412 0.29945 0.30614 0.32092 Eigenvalues --- 0.32508 0.32653 0.34075 0.34518 0.34529 Eigenvalues --- 0.34617 0.34664 0.34735 0.34954 0.35062 Eigenvalues --- 0.35435 0.35490 0.35559 0.35594 0.35654 Eigenvalues --- 0.35735 0.35797 0.36047 0.36066 0.36245 Eigenvalues --- 0.36529 0.40450 0.41426 0.42115 0.42622 Eigenvalues --- 0.42921 0.43557 0.44283 0.45867 0.46566 Eigenvalues --- 0.46694 0.46833 0.47502 0.47823 0.47932 Eigenvalues --- 0.47973 0.49328 0.49936 0.50287 0.52069 Eigenvalues --- 0.52486 0.53551 0.55221 0.56491 0.61424 Eigenvalues --- 0.64161 0.65641 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.19152282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53216 0.46784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.423863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702639 2.596016 2 9 0 -3.549737 -0.996913 1.767329 3 9 0 -6.992075 -0.956233 -1.398020 4 8 0 -0.814861 0.235598 -1.266438 5 7 0 -2.117989 2.018916 0.700413 6 7 0 1.555445 -1.053186 0.250000 7 7 0 -1.848182 2.725547 -0.421936 8 7 0 -3.657536 3.572050 0.624022 9 7 0 8.632064 0.992271 -1.669876 10 6 0 -1.513919 -0.222740 -0.135148 11 6 0 -0.878890 -1.581465 0.288197 12 6 0 -1.366029 0.817222 1.003260 13 6 0 -2.998722 -0.432973 -0.467666 14 6 0 -0.818769 -2.562053 -0.887507 15 6 0 0.489166 -1.409261 0.897553 16 6 0 -3.943089 -0.804513 0.487833 17 6 0 -3.470898 -0.248770 -1.767169 18 6 0 2.658559 -0.984798 1.075101 19 6 0 -5.286275 -0.986576 0.208988 20 6 0 -4.810137 -0.420910 -2.100105 21 6 0 -3.202386 2.529640 1.300689 22 6 0 2.416974 -1.301279 2.383373 23 6 0 -5.695609 -0.786901 -1.100025 24 6 0 3.953516 -0.574083 0.498794 25 6 0 -2.798465 3.644447 -0.421777 26 6 0 5.151754 -0.726293 1.207632 27 6 0 3.989671 -0.017040 -0.785378 28 6 0 6.357017 -0.323081 0.655872 29 6 0 5.189576 0.387670 -1.348636 30 6 0 6.378883 0.237071 -0.626863 31 6 0 7.624966 0.654459 -1.203870 32 1 0 -1.530685 -1.998306 1.060807 33 1 0 -0.311710 1.081032 1.105851 34 1 0 -1.733435 0.429158 1.952127 35 1 0 -0.159697 -2.178710 -1.667203 36 1 0 -1.814752 -2.714479 -1.309983 37 1 0 -0.436473 -3.527463 -0.547885 38 1 0 -1.011862 1.182594 -1.366738 39 1 0 -2.757878 0.030827 -2.532856 40 1 0 -5.983275 -1.271801 0.986488 41 1 0 -5.164119 -0.275488 -3.113358 42 1 0 -3.611499 2.120425 2.212982 43 1 0 3.101832 -1.308150 3.218275 44 1 0 -2.866375 4.390508 -1.200265 45 1 0 5.152415 -1.174099 2.195116 46 1 0 3.063256 0.096635 -1.335597 47 1 0 7.280153 -0.445699 1.210644 48 1 0 5.209130 0.820645 -2.342292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447535 0.000000 3 F 8.754634 4.676621 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073537 3.504774 6.083720 2.957510 0.000000 6 N 2.560130 5.326194 8.705485 3.094980 4.809865 7 N 5.960937 4.641646 6.400616 2.825027 1.353436 8 N 7.158788 4.711072 5.976048 4.773526 2.188210 9 N 9.348244 12.812787 15.747517 9.485763 11.056035 10 C 3.851189 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108530 6.372227 2.392219 3.829887 12 C 3.662978 2.939978 6.368963 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117766 6.399139 2.823200 5.019436 15 C 1.745161 4.152021 7.838613 3.014781 4.311441 16 C 5.233935 1.352351 3.588283 3.734315 3.368669 17 C 6.250855 3.613670 3.610466 2.745883 3.614100 18 C 2.534430 6.246780 9.962524 4.363120 5.654919 19 C 6.542087 2.333259 2.343746 4.864580 4.394601 20 C 7.399405 4.108216 2.353794 4.133792 4.587299 21 C 5.942285 3.574211 5.813440 4.189636 1.340555 22 C 1.715644 6.006146 10.146339 5.111543 5.867022 23 C 7.497138 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621468 11.115301 5.148694 6.605110 25 C 7.097831 5.186407 6.301243 4.033409 2.089188 26 C 4.705953 8.723671 12.422353 6.530447 7.787336 27 C 4.968843 8.019922 11.038848 4.835160 6.607284 28 C 6.079920 9.991655 13.521007 7.446021 8.792762 29 C 6.287150 9.380933 12.255658 6.006925 7.762736 30 C 6.759634 10.287486 13.446233 7.222119 8.782566 31 C 8.190716 11.680284 14.706798 8.450446 10.020639 32 H 2.775464 2.361892 6.079353 3.304361 4.075890 33 H 3.335183 3.903873 7.419372 2.568204 2.075247 34 H 3.345008 2.316632 6.387182 3.352672 2.059612 35 H 4.387735 4.968403 6.946100 2.533523 5.201978 36 H 4.787810 3.928111 5.468441 3.115227 5.151570 37 H 3.827760 4.632096 7.092945 3.849692 5.928580 38 H 5.213111 4.584042 6.351260 0.972456 2.489189 39 H 6.457835 4.491646 4.493391 2.328317 3.849153 40 H 6.948549 2.570483 2.608283 5.836132 5.084397 41 H 8.352191 5.191126 2.597541 4.752723 5.393334 42 H 5.821926 3.149638 5.825243 4.845629 2.128084 43 H 2.452566 6.815092 11.104998 6.151121 6.682479 44 H 8.044083 6.188531 6.756342 4.634260 3.130033 45 H 4.439709 8.714462 12.666757 7.041164 8.080116 46 H 4.897778 7.386181 10.110495 3.881222 5.889465 47 H 6.780733 10.858188 14.517653 8.492900 9.729324 48 H 7.108161 9.844301 12.366016 6.147211 8.023751 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695660 12.765245 0.000000 10 C 3.202963 2.981002 4.424010 10.333083 0.000000 11 C 2.491290 4.471484 5.864501 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350757 1.548989 13 C 4.651897 3.361857 4.203097 11.779296 1.536036 14 C 3.034385 5.406954 6.926076 10.127368 2.553754 15 C 1.297330 4.929592 6.487173 8.869377 2.546891 16 C 5.509290 4.204479 4.387983 12.884821 2.574380 17 C 5.475416 3.645466 4.511241 12.166813 2.548321 18 C 1.379249 6.026483 7.801371 6.864872 4.410783 19 C 6.842167 5.098863 4.858612 14.183305 3.864265 20 C 6.814940 4.635691 4.969214 13.523127 3.842575 21 C 6.047937 2.199929 1.323503 12.298047 3.533857 22 C 2.314100 6.502049 7.984004 7.766372 4.791462 23 C 7.380465 5.253550 5.111412 14.448958 4.328487 24 C 2.458086 6.737581 8.668000 5.389379 5.515267 25 C 6.440153 1.321899 1.355336 11.800373 4.085015 26 C 3.735954 7.973066 9.819365 4.831777 6.818197 27 C 2.840962 6.460217 8.564330 4.832479 5.545684 28 C 4.873693 8.819359 10.745433 3.509287 7.911221 29 C 4.223578 7.473585 9.607447 3.509909 6.839737 30 C 5.069439 8.597622 10.649719 2.595193 7.921460 31 C 6.470616 9.728379 11.796117 1.159968 9.242882 32 H 3.327891 4.961261 5.978557 10.939911 2.140846 33 H 2.962032 2.720167 4.199033 9.365022 2.164533 34 H 3.988899 3.304957 3.917116 10.994525 2.197698 35 H 2.807879 5.334173 7.110263 9.346132 2.829652 36 H 4.068375 5.512135 6.830569 11.090784 2.771191 37 H 3.275119 6.411623 7.883635 10.194372 3.500348 38 H 3.768769 1.993184 4.083162 9.650566 1.934900 39 H 5.246344 3.541898 4.828615 11.462979 2.713067 40 H 7.577764 5.921271 5.385475 15.026325 4.725859 41 H 7.554438 5.219713 5.571477 13.929305 4.711314 42 H 6.373572 3.227732 2.152703 12.893958 3.924790 43 H 3.356631 7.350134 8.731297 7.731069 5.807643 44 H 7.161674 2.101098 2.150310 11.999277 4.923990 45 H 4.091001 8.429980 10.129635 5.633763 7.125674 46 H 2.471780 5.645190 7.815859 5.650269 4.742742 47 H 5.836451 9.800439 11.667025 3.491821 8.899245 48 H 4.855990 7.557914 9.746128 3.492575 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167463 3.088192 1.393861 3.839515 4.492046 17 C 3.566386 3.638968 1.394844 3.627516 4.912188 18 C 3.672707 4.410187 5.889777 4.293178 2.217647 19 C 4.448057 4.387811 2.448925 4.862410 5.831681 20 C 4.744005 4.798514 2.438489 4.688913 6.168096 21 C 4.829592 2.528447 3.456246 6.032840 5.413411 22 C 3.915481 4.550150 6.181597 4.770560 2.436343 23 C 5.075359 5.073685 2.792551 5.194217 6.529096 24 C 4.940782 5.521574 7.020511 5.352436 3.585841 25 C 5.612396 3.475026 4.082592 6.531212 6.171638 26 C 6.159979 6.701171 8.326038 6.588381 4.722533 27 C 5.225216 5.707779 7.007966 5.441381 4.126024 28 C 7.353712 7.814500 9.423602 7.673782 5.972426 29 C 6.586577 6.977957 8.276339 6.709227 5.510733 30 C 7.537883 7.935839 9.402860 7.727175 6.302620 31 C 8.918587 9.259369 10.704544 9.041167 7.719751 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183616 2.624185 34 H 2.746182 1.089004 2.863498 4.224627 3.071135 35 H 2.167379 4.190731 3.542111 1.090530 2.755186 36 H 2.171114 4.245628 2.704913 1.092567 3.447441 37 H 2.163717 4.705998 4.018386 1.092479 2.726330 38 H 3.224363 2.424010 2.714037 3.780123 3.754706 39 H 3.753454 3.880693 2.130288 3.631851 4.938102 40 H 5.161226 5.067866 3.424289 5.643468 6.474512 41 H 5.624886 5.706667 3.422490 5.391183 7.023708 42 H 4.987579 2.864245 3.752494 6.271999 5.568168 43 H 4.950374 5.420819 7.181145 5.813848 3.495997 44 H 6.467619 4.458132 4.880593 7.254558 7.021241 45 H 6.338686 6.919248 8.607015 6.861780 4.846119 46 H 4.581838 5.060441 6.146654 4.726471 3.725670 47 H 8.289201 8.740391 10.414996 8.629816 6.866147 48 H 7.053623 7.377360 8.512028 7.063612 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796358 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510834 4.147700 6.837605 4.230624 4.780797 22 C 6.655092 7.280234 1.367515 8.010433 8.550308 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899974 7.769321 1.475714 9.253534 9.142175 25 C 4.683033 4.173653 7.310928 5.294660 4.836397 26 C 9.123617 9.133870 2.510061 10.488922 10.501126 27 C 8.072785 7.528460 2.483908 9.379336 8.906641 28 C 10.312720 10.122478 3.780505 11.670740 11.502622 29 C 9.391458 8.693908 3.763538 10.679803 10.060456 30 C 10.434105 9.927463 4.269714 11.758906 11.304758 31 C 11.781781 11.146808 5.704917 13.091574 12.513651 32 H 2.751933 3.850033 4.310124 3.981664 4.820202 33 H 4.138132 4.472480 3.618163 5.461287 5.724494 34 H 2.923811 4.160713 4.696601 4.203036 5.158420 35 H 4.565814 3.833890 4.109528 5.587762 4.990377 36 H 3.377859 3.005255 5.356392 4.164660 3.854489 37 H 4.558895 4.630790 4.321857 5.527164 5.584711 38 H 3.997514 2.873326 4.912450 5.045673 4.187595 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411943 4.634054 7.088781 4.058857 5.147605 43 H 7.572309 8.317314 2.212293 8.917374 9.574530 44 H 5.567516 4.712720 8.037171 6.062585 5.266657 45 H 9.261728 9.535065 2.740363 10.627612 10.875140 46 H 7.295603 6.557493 2.672965 8.560009 7.927335 47 H 11.252216 11.157564 4.654904 12.617883 12.535421 48 H 9.716679 8.764548 4.630725 10.951192 10.098803 21 22 23 24 25 21 C 0.000000 22 C 6.886607 0.000000 23 C 4.793645 8.843792 0.000000 24 C 7.841114 2.537994 9.783002 0.000000 25 C 2.091132 7.715561 5.337631 8.014531 0.000000 26 C 8.966683 3.031830 11.090276 1.400496 9.217609 27 C 7.909674 3.763459 9.720923 1.400251 7.721236 28 C 9.996799 4.411923 12.188687 2.421671 10.036208 29 C 9.057151 4.946489 10.951195 2.421943 8.676086 30 C 10.038528 5.208144 12.127067 2.794186 9.791629 31 C 11.270345 6.619396 13.398732 4.229412 10.871965 32 H 4.832641 4.221260 4.845956 5.693921 5.970425 33 H 3.239202 3.840987 6.110763 4.615201 3.884417 34 H 2.644657 4.517331 5.147160 5.954837 4.136156 35 H 6.343099 4.880193 5.736301 4.917814 6.513320 36 H 6.020127 5.791850 4.338282 6.412948 6.495578 37 H 6.910571 4.657287 5.956010 5.393514 7.551900 38 H 3.705145 5.655959 5.087979 5.587585 3.185219 39 H 4.597578 7.261054 3.369265 7.389156 4.185278 40 H 4.720490 8.515653 2.161347 9.973189 6.024592 41 H 5.585782 9.420153 2.144185 9.811630 5.311009 42 H 1.080328 6.933944 4.875661 8.211472 3.150495 43 H 7.625544 1.079879 9.813989 2.942753 8.520076 44 H 3.135364 8.552934 5.900862 8.604934 1.080400 45 H 9.182613 2.744859 11.344052 2.162149 9.658314 46 H 7.219957 4.025242 8.806466 2.146489 6.912439 47 H 10.896989 5.075216 13.184309 3.404368 10.998756 48 H 9.324461 5.884777 11.092374 3.404938 8.705390 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073797 7.527297 8.390852 33 H 5.755538 4.825391 6.829783 6.063779 6.962658 34 H 7.021051 6.359793 8.228095 7.669735 8.514564 35 H 6.211738 4.761059 7.162932 5.941592 7.047789 36 H 7.669646 6.422050 8.738489 7.660643 8.735786 37 H 6.492816 5.654222 7.607141 6.900862 7.786336 38 H 6.947042 5.176141 7.788350 6.252205 7.487626 39 H 8.782183 6.970322 9.663051 8.043118 9.335724 40 H 11.150576 10.206547 12.381123 11.534265 12.557968 41 H 11.193364 9.448713 12.122126 10.523927 11.818895 42 H 9.268718 8.446106 10.381071 9.651243 10.555543 43 H 2.929748 4.299356 4.258227 5.300109 5.283168 44 H 9.811728 8.161127 10.523029 8.996837 10.151583 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312136 0.000000 34 H 9.878803 2.593866 1.778320 0.000000 35 H 8.297138 3.058463 4.282389 4.730453 0.000000 36 H 10.023437 2.492838 4.743552 4.531052 1.775912 37 H 9.105250 2.474573 4.897819 4.856647 1.774434 38 H 8.654494 4.034882 2.571813 3.478965 3.480636 39 H 10.486113 4.305554 4.508531 4.617707 3.518800 40 H 13.917341 4.512083 6.141394 4.678340 6.463639 41 H 12.964245 5.795998 6.571738 6.158349 5.545977 42 H 11.835628 4.756179 3.632449 2.540778 6.741909 43 H 6.623137 5.156665 4.671487 5.291613 5.938295 44 H 11.136711 6.907493 4.774633 5.187815 7.120307 45 H 4.583693 6.828602 6.010723 7.074207 6.644192 46 H 4.597578 5.588901 4.280199 5.824769 3.959113 47 H 2.675653 8.947843 7.744564 9.086250 8.163130 48 H 2.675797 8.059322 6.514382 8.172790 6.186774 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815208 0.000000 39 H 3.149859 4.689399 2.394779 0.000000 40 H 4.973096 6.181370 6.023012 4.948314 0.000000 41 H 4.518749 6.285510 4.734757 2.494155 4.297952 42 H 6.246269 7.042856 4.522392 5.255289 4.317037 43 H 6.830496 5.623958 6.644443 8.318928 9.355285 44 H 7.183230 8.308086 3.709130 4.560087 6.823394 45 H 7.949837 6.655677 7.499275 9.293993 11.201515 46 H 5.630096 5.099282 4.217447 5.943345 9.439514 47 H 9.706607 8.493291 8.834690 10.723942 13.291020 48 H 7.930806 7.348386 6.307413 8.008329 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043255 0.000000 43 H 10.463360 7.604903 0.000000 44 H 5.541758 4.166382 9.360433 0.000000 45 H 11.636936 9.362714 2.295586 10.334141 0.000000 46 H 8.425474 7.825630 4.765780 7.322308 4.294798 47 H 13.175199 11.234668 4.715164 11.495800 2.454999 48 H 10.459462 10.012165 6.316041 8.902917 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0271777586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850576996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000574 -0.000003369 -0.000002228 2 9 0.000000368 -0.000002206 -0.000000413 3 9 -0.000000355 0.000001930 0.000000405 4 8 -0.000000252 0.000001627 0.000000548 5 7 0.000000105 -0.000000899 0.000003581 6 7 0.000000021 -0.000000368 -0.000001624 7 7 0.000000219 0.000000692 0.000003735 8 7 0.000000341 -0.000000983 0.000005561 9 7 -0.000000323 0.000001884 -0.000000513 10 6 -0.000000053 0.000000175 0.000000087 11 6 0.000000014 -0.000000408 -0.000001689 12 6 0.000000281 -0.000001427 0.000001395 13 6 -0.000000129 0.000000653 0.000000225 14 6 -0.000000266 0.000001148 -0.000002984 15 6 0.000000194 -0.000001220 -0.000001791 16 6 0.000000095 -0.000000547 -0.000000075 17 6 -0.000000363 0.000002307 0.000000563 18 6 0.000000167 -0.000001474 -0.000001740 19 6 0.000000061 -0.000000169 0.000000091 20 6 -0.000000418 0.000002794 0.000000597 21 6 0.000000112 -0.000001434 0.000003943 22 6 0.000000468 -0.000003166 -0.000002013 23 6 -0.000000285 0.000001521 0.000000326 24 6 0.000000121 -0.000000762 -0.000001491 25 6 -0.000000156 0.000000670 0.000005460 26 6 0.000000286 -0.000001699 -0.000001881 27 6 -0.000000171 0.000000859 -0.000000818 28 6 0.000000155 -0.000001039 -0.000001620 29 6 -0.000000285 0.000001559 -0.000000574 30 6 -0.000000174 0.000000603 -0.000001004 31 6 -0.000000193 0.000001341 -0.000000723 32 1 0.000000211 -0.000001361 -0.000002112 33 1 0.000000302 -0.000001424 0.000001558 34 1 0.000000439 -0.000002477 0.000001067 35 1 -0.000000426 0.000002097 -0.000002629 36 1 -0.000000340 0.000001703 -0.000002959 37 1 -0.000000209 0.000000677 -0.000004298 38 1 -0.000000244 0.000001735 0.000001866 39 1 -0.000000535 0.000003278 0.000000788 40 1 0.000000187 -0.000001140 -0.000000197 41 1 -0.000000696 0.000004075 0.000000888 42 1 0.000000623 -0.000002751 0.000003562 43 1 0.000000677 -0.000004244 -0.000002246 44 1 -0.000000112 0.000001545 0.000006362 45 1 0.000000455 -0.000002932 -0.000002527 46 1 -0.000000274 0.000001569 -0.000000439 47 1 0.000000260 -0.000001735 -0.000002036 48 1 -0.000000477 0.000002790 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 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= -2.55D-11 DEPred=-5.42D-11 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00312 0.00339 0.00547 0.00612 Eigenvalues --- 0.00891 0.00970 0.01228 0.01472 0.01544 Eigenvalues --- 0.01747 0.01883 0.01968 0.02101 0.02105 Eigenvalues --- 0.02149 0.02163 0.02181 0.02198 0.02209 Eigenvalues --- 0.02213 0.02220 0.02236 0.02248 0.02260 Eigenvalues --- 0.02273 0.02287 0.02296 0.02330 0.02476 Eigenvalues --- 0.02517 0.02723 0.03073 0.03486 0.03969 Eigenvalues --- 0.04964 0.05243 0.05305 0.05573 0.05616 Eigenvalues --- 0.05707 0.06032 0.06465 0.06516 0.06996 Eigenvalues --- 0.07753 0.08336 0.08624 0.09317 0.12340 Eigenvalues --- 0.14524 0.15284 0.15809 0.15939 0.15982 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16036 0.16102 0.16188 0.16449 0.17097 Eigenvalues --- 0.17889 0.19726 0.20281 0.21984 0.22217 Eigenvalues --- 0.22868 0.22995 0.23354 0.23970 0.24156 Eigenvalues --- 0.24377 0.24743 0.24858 0.25017 0.25231 Eigenvalues --- 0.25487 0.25863 0.26334 0.26718 0.27507 Eigenvalues --- 0.28615 0.29327 0.29910 0.30986 0.32160 Eigenvalues --- 0.32617 0.32782 0.34035 0.34520 0.34531 Eigenvalues --- 0.34618 0.34676 0.34802 0.35064 0.35084 Eigenvalues --- 0.35459 0.35491 0.35563 0.35606 0.35652 Eigenvalues --- 0.35734 0.35851 0.36049 0.36083 0.36284 Eigenvalues --- 0.36532 0.40562 0.41515 0.42130 0.42632 Eigenvalues --- 0.42997 0.43566 0.44343 0.45948 0.46527 Eigenvalues --- 0.46795 0.47049 0.47581 0.47840 0.47918 Eigenvalues --- 0.48126 0.49309 0.49871 0.50363 0.52454 Eigenvalues --- 0.52806 0.53591 0.55276 0.56592 0.61487 Eigenvalues --- 0.64574 0.65554 1.29228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.91463211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55732 0.44268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 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D43 1.20122 -0.00000 0.00000 -0.00000 0.00000 1.20122 D44 -0.90593 0.00000 0.00000 -0.00000 0.00000 -0.90593 D45 -0.88770 0.00000 0.00000 -0.00000 0.00000 -0.88770 D46 -2.97183 -0.00000 0.00000 -0.00000 0.00000 -2.97183 D47 1.20420 0.00000 0.00000 -0.00000 0.00000 1.20420 D48 -3.07063 0.00000 0.00000 -0.00001 -0.00000 -3.07063 D49 0.06471 0.00000 0.00001 -0.00001 -0.00000 0.06471 D50 1.14977 -0.00000 0.00000 -0.00001 -0.00000 1.14976 D51 -1.99807 -0.00000 0.00001 -0.00001 -0.00000 -1.99808 D52 -0.96891 0.00000 0.00001 -0.00001 -0.00000 -0.96892 D53 2.16643 0.00000 0.00001 -0.00001 -0.00000 2.16643 D54 1.11855 -0.00000 0.00000 -0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 -0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 -0.00000 0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00000 0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 -0.00000 0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 0.00000 -3.12403 D61 1.05684 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0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92654 -0.00000 -0.00002 -0.00001 -0.00002 -2.92656 D90 0.21669 -0.00000 -0.00002 -0.00000 -0.00002 0.21667 D91 0.22978 -0.00000 -0.00002 -0.00001 -0.00002 0.22975 D92 -2.91017 -0.00000 -0.00002 -0.00001 -0.00002 -2.91020 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 -0.00000 0.00000 0.00000 3.13899 D101 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.326671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702624 2.596022 2 9 0 -3.549745 -0.996927 1.767322 3 9 0 -6.992065 -0.956235 -1.398046 4 8 0 -0.814856 0.235615 -1.266422 5 7 0 -2.118000 2.018917 0.700433 6 7 0 1.555448 -1.053182 0.250002 7 7 0 -1.848180 2.725561 -0.421905 8 7 0 -3.657568 3.572030 0.624023 9 7 0 8.632070 0.992241 -1.669899 10 6 0 -1.513919 -0.222732 -0.135138 11 6 0 -0.878888 -1.581458 0.288203 12 6 0 -1.366038 0.817224 1.003277 13 6 0 -2.998719 -0.432968 -0.467665 14 6 0 -0.818767 -2.562043 -0.887502 15 6 0 0.489169 -1.409253 0.897557 16 6 0 -3.943090 -0.804519 0.487825 17 6 0 -3.470888 -0.248756 -1.767170 18 6 0 2.658563 -0.984793 1.075102 19 6 0 -5.286274 -0.986584 0.208971 20 6 0 -4.810126 -0.420898 -2.100115 21 6 0 -3.202417 2.529620 1.300691 22 6 0 2.416979 -1.301266 2.383375 23 6 0 -5.695601 -0.786900 -1.100043 24 6 0 3.953521 -0.574083 0.498791 25 6 0 -2.798477 3.644447 -0.421757 26 6 0 5.151756 -0.726268 1.207637 27 6 0 3.989678 -0.017073 -0.785396 28 6 0 6.357020 -0.323064 0.655873 29 6 0 5.189584 0.387630 -1.348658 30 6 0 6.378888 0.237055 -0.626877 31 6 0 7.624971 0.654435 -1.203889 32 1 0 -1.530681 -1.998301 1.060813 33 1 0 -0.311721 1.081036 1.105875 34 1 0 -1.733447 0.429153 1.952140 35 1 0 -0.159696 -2.178698 -1.667199 36 1 0 -1.814751 -2.714469 -1.309978 37 1 0 -0.436470 -3.527453 -0.547883 38 1 0 -1.011855 1.182611 -1.366715 39 1 0 -2.757865 0.030850 -2.532850 40 1 0 -5.983278 -1.271818 0.986465 41 1 0 -5.164103 -0.275469 -3.113368 42 1 0 -3.611542 2.120393 2.212972 43 1 0 3.101837 -1.308137 3.218277 44 1 0 -2.866381 4.390515 -1.200240 45 1 0 5.152416 -1.174049 2.195134 46 1 0 3.063265 0.096583 -1.335621 47 1 0 7.280153 -0.445663 1.210652 48 1 0 5.209139 0.820579 -2.342326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600375 4.266424 6.292515 0.000000 5 N 5.073530 3.504777 6.083720 2.957511 0.000000 6 N 2.560130 5.326201 8.705484 3.094976 4.809876 7 N 5.960925 4.641654 6.400627 2.825031 1.353436 8 N 7.158786 4.711065 5.976020 4.773517 2.188211 9 N 9.348245 12.812801 15.747510 9.485762 11.056064 10 C 3.851186 2.891940 5.669485 1.406618 2.467405 11 C 2.834613 3.108527 6.372227 2.392219 3.829887 12 C 3.662972 2.939980 6.368963 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920984 4.117756 6.399131 2.823204 5.019436 15 C 1.745161 4.152027 7.838615 3.014776 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368672 17 C 6.250856 3.613670 3.610466 2.745883 3.614099 18 C 2.534431 6.246791 9.962525 4.363114 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394603 20 C 7.399409 4.108216 2.353794 4.133792 4.587298 21 C 5.942285 3.574202 5.813415 4.189628 1.340555 22 C 1.715644 6.006158 10.146344 5.111533 5.867022 23 C 7.497145 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621480 11.115300 5.148689 6.605125 25 C 7.097823 5.186408 6.301238 4.033405 2.089188 26 C 4.705953 8.723681 12.422353 6.530439 7.787339 27 C 4.968844 8.019937 11.038843 4.835161 6.607320 28 C 6.079920 9.991666 13.521004 7.446015 8.792771 29 C 6.287151 9.380948 12.255651 6.006926 7.762774 30 C 6.759635 10.287500 13.446228 7.222117 8.782591 31 C 8.190717 11.680298 14.706792 8.450444 10.020666 32 H 2.775466 2.361889 6.079359 3.304361 4.075888 33 H 3.335171 3.903875 7.419372 2.568204 2.075247 34 H 3.345007 2.316635 6.387183 3.352672 2.059612 35 H 4.387738 4.968395 6.946088 2.533527 5.201982 36 H 4.787813 3.928095 5.468431 3.115234 5.151569 37 H 3.827766 4.632085 7.092939 3.849695 5.928580 38 H 5.213098 4.584044 6.351264 0.972456 2.489190 39 H 6.457832 4.491645 4.493391 2.328316 3.849150 40 H 6.948560 2.570484 2.608282 5.836132 5.084400 41 H 8.352194 5.191126 2.597541 4.752722 5.393332 42 H 5.821931 3.149620 5.825206 4.845619 2.128084 43 H 2.452565 6.815105 11.105005 6.151111 6.682479 44 H 8.044073 6.188534 6.756340 4.634257 3.130033 45 H 4.439708 8.714470 12.666760 7.041154 8.080106 46 H 4.897779 7.386197 10.110489 3.881229 5.889515 47 H 6.780732 10.858198 14.517652 8.492891 9.729325 48 H 7.108162 9.844317 12.366007 6.147216 8.023800 6 7 8 9 10 6 N 0.000000 7 N 5.129819 0.000000 8 N 6.979113 2.254852 0.000000 9 N 7.612382 10.695678 12.765288 0.000000 10 C 3.202966 2.981006 4.424000 10.333089 0.000000 11 C 2.491290 4.471487 5.864493 10.045716 1.558402 12 C 3.549778 2.430094 3.603318 10.350781 1.548989 13 C 4.651897 3.361865 4.203079 11.779297 1.536036 14 C 3.034382 5.406961 6.926063 10.127359 2.553754 15 C 1.297330 4.929592 6.487174 8.869376 2.546890 16 C 5.509293 4.204489 4.387968 12.884827 2.574380 17 C 5.475413 3.645474 4.511215 12.166804 2.548321 18 C 1.379250 6.026482 7.801385 6.864872 4.410784 19 C 6.842169 5.098874 4.858592 14.183307 3.864265 20 C 6.814936 4.635700 4.969185 13.523116 3.842575 21 C 6.047950 2.199929 1.323503 12.298090 3.533848 22 C 2.314100 6.502040 7.984013 7.766374 4.791461 23 C 7.380464 5.253561 5.111385 14.448953 4.328487 24 C 2.458086 6.737586 8.668022 5.389379 5.515270 25 C 6.440159 1.321899 1.355337 11.800401 4.085012 26 C 3.735956 7.973057 9.819377 4.831778 6.818197 27 C 2.840959 6.460245 8.564374 4.832479 5.545693 28 C 4.873694 8.819355 10.745452 3.509287 7.911222 29 C 4.223576 7.473615 9.607496 3.509909 6.839745 30 C 5.069438 8.597635 10.649754 2.595193 7.921465 31 C 6.470616 9.728395 11.796157 1.159968 9.242887 32 H 3.327890 4.961263 5.978547 10.939910 2.140846 33 H 2.962048 2.720162 4.199038 9.365052 2.164533 34 H 3.988913 3.304957 3.917118 10.994552 2.197698 35 H 2.807875 5.334182 7.110252 9.346122 2.829652 36 H 4.068372 5.512143 6.830550 11.090775 2.771191 37 H 3.275114 6.411629 7.883622 10.194359 3.500348 38 H 3.768765 1.993188 4.083155 9.650567 1.934901 39 H 5.246338 3.541904 4.828589 11.462965 2.713067 40 H 7.577768 5.921282 5.385458 15.026331 4.725860 41 H 7.554433 5.219722 5.571445 13.929288 4.711314 42 H 6.373588 3.227732 2.152703 12.894008 3.924778 43 H 3.356631 7.350123 8.731308 7.731072 5.807641 44 H 7.161677 2.101098 2.150310 11.999301 4.923987 45 H 4.091005 8.429958 10.129633 5.633763 7.125671 46 H 2.471775 5.645236 7.815915 5.650268 4.742755 47 H 5.836453 9.800428 11.667036 3.491822 8.899244 48 H 4.855987 7.557958 9.746189 3.492574 7.152600 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839506 4.492049 17 C 3.566388 3.638968 1.394844 3.627514 4.912187 18 C 3.672707 4.410197 5.889778 4.293176 2.217647 19 C 4.448056 4.387812 2.448925 4.862401 5.831684 20 C 4.744006 4.798513 2.438489 4.688909 6.168096 21 C 4.829585 2.528447 3.456227 6.032828 5.413414 22 C 3.915481 4.550153 6.181598 4.770561 2.436343 23 C 5.075360 5.073686 2.792551 5.194210 6.529098 24 C 4.940782 5.521590 7.020512 5.352432 3.585841 25 C 5.612393 3.475025 4.082587 6.531209 6.171637 26 C 6.159981 6.701177 8.326038 6.588386 4.722535 27 C 5.225213 5.707811 7.007968 5.441365 4.126023 28 C 7.353713 7.814510 9.423602 7.673784 5.972428 29 C 6.586575 6.977989 8.276342 6.709211 5.510732 30 C 7.537883 7.935861 9.402861 7.727168 6.302620 31 C 8.918586 9.259392 10.704544 9.041159 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183620 2.624188 34 H 2.746182 1.089004 2.863499 4.224626 3.071141 35 H 2.167379 4.190734 3.542105 1.090530 2.755185 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224363 2.424009 2.714040 3.780127 3.754699 39 H 3.753457 3.880691 2.130288 3.631854 4.938099 40 H 5.161225 5.067867 3.424289 5.643457 6.474516 41 H 5.624888 5.706666 3.422490 5.391181 7.023708 42 H 4.987568 2.864245 3.752469 6.271980 5.568173 43 H 4.950374 5.420820 7.181147 5.813849 3.495997 44 H 6.467616 4.458131 4.880591 7.254557 7.021238 45 H 6.338690 6.919244 8.607015 6.861793 4.846122 46 H 4.581833 5.060484 6.146659 4.726444 3.725668 47 H 8.289204 8.740396 10.414995 8.629822 6.866149 48 H 7.053619 7.377400 8.512031 7.063590 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796354 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510817 4.147677 6.837622 4.230604 4.780771 22 C 6.655099 7.280232 1.367515 8.010441 8.550308 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899980 7.769316 1.475714 9.253538 9.142170 25 C 4.683032 4.173644 7.310933 5.294658 4.836388 26 C 9.123622 9.133865 2.510062 10.488926 10.501122 27 C 8.072793 7.528454 2.483908 9.379340 8.906633 28 C 10.312725 10.122472 3.780505 11.670744 11.502616 29 C 9.391465 8.693901 3.763538 10.679807 10.060447 30 C 10.434111 9.927456 4.269714 11.758909 11.304750 31 C 11.781787 11.146800 5.704917 13.091576 12.513641 32 H 2.751935 3.850039 4.310124 3.981669 4.820209 33 H 4.138133 4.472479 3.618174 5.461288 5.724493 34 H 2.923814 4.160713 4.696615 4.203038 5.158421 35 H 4.565805 3.833884 4.109526 5.587751 4.990368 36 H 3.377845 3.005255 5.356391 4.164645 3.854485 37 H 4.558887 4.630790 4.321855 5.527155 5.584709 38 H 3.997518 2.873329 4.912441 5.045677 4.187598 39 H 3.350683 1.082981 6.586846 3.865954 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411915 4.634024 7.088804 4.058824 5.147570 43 H 7.572318 8.317312 2.212294 8.917383 9.574530 44 H 5.567518 4.712714 8.037172 6.062586 5.266651 45 H 9.261732 9.535061 2.740364 10.627617 10.875138 46 H 7.295612 6.557488 2.672965 8.560013 7.927327 47 H 11.252220 11.157558 4.654904 12.617887 12.535415 48 H 9.716687 8.764540 4.630725 10.951194 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886618 0.000000 23 C 4.793621 8.843796 0.000000 24 C 7.841140 2.537994 9.783002 0.000000 25 C 2.091132 7.715558 5.337625 8.014542 0.000000 26 C 8.966698 3.031829 11.090276 1.400497 9.217607 27 C 7.909718 3.763462 9.720920 1.400251 7.721271 28 C 9.996821 4.411923 12.188686 2.421671 10.036212 29 C 9.057199 4.946492 10.951191 2.421944 8.676124 30 C 10.038565 5.208145 12.127063 2.794187 9.791651 31 C 11.270385 6.619397 13.398727 4.229412 10.871991 32 H 4.832630 4.221261 4.845962 5.693921 5.970421 33 H 3.239209 3.840987 6.110763 4.615221 3.884416 34 H 2.644659 4.517339 5.147162 5.954856 4.136157 35 H 6.343090 4.880193 5.736290 4.917809 6.513318 36 H 6.020107 5.791850 4.338271 6.412944 6.495574 37 H 6.910560 4.657289 5.956004 5.393509 7.551897 38 H 3.705139 5.655946 5.087983 5.587579 3.185216 39 H 4.597556 7.261048 3.369265 7.389147 4.185266 40 H 4.720472 8.515664 2.161347 9.973196 6.024592 41 H 5.585755 9.420151 2.144185 9.811622 5.310998 42 H 1.080327 6.933964 4.875625 8.211504 3.150495 43 H 7.625558 1.079879 9.813995 2.942755 8.520073 44 H 3.135364 8.552928 5.900860 8.604941 1.080400 45 H 9.182616 2.744856 11.344054 2.162149 9.658298 46 H 7.220013 4.025245 8.806462 2.146489 6.912489 47 H 10.897004 5.075215 13.184308 3.404368 10.998753 48 H 9.324520 5.884780 11.092368 3.404938 8.705443 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804013 6.148831 8.073798 7.527295 8.390852 33 H 5.755544 4.825431 6.829795 6.063819 6.962686 34 H 7.021062 6.359826 8.228110 7.669769 8.514589 35 H 6.211743 4.761040 7.162934 5.941573 7.047780 36 H 7.669651 6.422035 8.738491 7.660627 8.735779 37 H 6.492823 5.654199 7.607144 6.900840 7.786325 38 H 6.947029 5.176148 7.788340 6.252213 7.487625 39 H 8.782174 6.970312 9.663040 8.043106 9.335712 40 H 11.150584 10.206554 12.381130 11.534271 12.557974 41 H 11.193357 9.448700 12.122116 10.523912 11.818881 42 H 9.268742 8.446154 10.381101 9.651295 10.555587 43 H 2.929746 4.299361 4.258227 5.300114 5.283170 44 H 9.811721 8.161157 10.523028 8.996871 10.151600 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276961 3.312131 0.000000 34 H 9.878830 2.593860 1.778320 0.000000 35 H 8.297128 3.058463 4.282396 4.730455 0.000000 36 H 10.023429 2.492838 4.743554 4.531047 1.775912 37 H 9.105238 2.474572 4.897821 4.856645 1.774434 38 H 8.654493 4.034882 2.571810 3.478965 3.480642 39 H 10.486100 4.305560 4.508529 4.617707 3.518798 40 H 13.917347 4.512086 6.141395 4.678343 6.463627 41 H 12.964229 5.796006 6.571737 6.158349 5.545969 42 H 11.835675 4.756163 3.632457 2.540780 6.741896 43 H 6.623140 5.156665 4.671485 5.291621 5.938295 44 H 11.136732 6.907491 4.774632 5.187816 7.120306 45 H 4.583692 6.828606 6.010715 7.074208 6.644205 46 H 4.597578 5.588897 4.280255 5.824811 3.959081 47 H 2.675653 8.947846 7.744569 9.086259 8.163136 48 H 2.675796 8.059318 6.514432 8.172831 6.186748 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815212 0.000000 39 H 3.149867 4.689402 2.394781 0.000000 40 H 4.973079 6.181359 6.023016 4.948314 0.000000 41 H 4.518749 6.285510 4.734760 2.494155 4.297952 42 H 6.246241 7.042838 4.522385 5.255262 4.317006 43 H 6.830497 5.623961 6.644429 8.318922 9.355299 44 H 7.183229 8.308084 3.709128 4.560077 6.823397 45 H 7.949850 6.655696 7.499257 9.293985 11.201523 46 H 5.630072 5.099246 4.217467 5.943335 9.439520 47 H 9.706613 8.493300 8.834676 10.723931 13.291027 48 H 7.930784 7.348354 6.307428 8.008317 11.862933 41 42 43 44 45 41 H 0.000000 42 H 6.043219 0.000000 43 H 10.463359 7.604927 0.000000 44 H 5.541750 4.166383 9.360425 0.000000 45 H 11.636932 9.362725 2.295578 10.334121 0.000000 46 H 8.425460 7.825686 4.765786 7.322355 4.294798 47 H 13.175190 11.234693 4.715162 11.495790 2.454998 48 H 10.459444 10.012226 6.316047 8.902968 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627300 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 3103.0271379371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850178389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2234. 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 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 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 0.000000481 -0.000003389 -0.000002315 2 9 0.000000362 -0.000002191 -0.000000363 3 9 -0.000000380 0.000001942 0.000000406 4 8 -0.000000253 0.000001632 0.000000619 5 7 0.000000120 -0.000000804 0.000002793 6 7 -0.000000011 -0.000000379 -0.000001475 7 7 -0.000000325 0.000000217 0.000004065 8 7 0.000000175 -0.000000410 0.000005563 9 7 -0.000000329 0.000001927 -0.000000486 10 6 -0.000000050 0.000000179 0.000000329 11 6 0.000000049 -0.000000326 -0.000001736 12 6 0.000000253 -0.000001198 0.000001405 13 6 -0.000000122 0.000000649 0.000000185 14 6 -0.000000246 0.000001106 -0.000003000 15 6 0.000000174 -0.000001214 -0.000001800 16 6 0.000000206 -0.000000542 -0.000000014 17 6 -0.000000407 0.000002341 0.000000546 18 6 0.000000281 -0.000001464 -0.000001699 19 6 -0.000000132 -0.000000137 -0.000000133 20 6 -0.000000486 0.000002748 0.000000648 21 6 0.000000738 -0.000001780 0.000004175 22 6 0.000000538 -0.000003166 -0.000002107 23 6 -0.000000096 0.000001533 0.000000459 24 6 0.000000099 -0.000000811 -0.000001500 25 6 0.000000247 0.000000425 0.000005378 26 6 0.000000265 -0.000001765 -0.000002039 27 6 -0.000000176 0.000000960 -0.000000751 28 6 0.000000106 -0.000001052 -0.000001881 29 6 -0.000000161 0.000001624 -0.000000357 30 6 -0.000000005 0.000000664 -0.000001009 31 6 -0.000000425 0.000001228 -0.000000651 32 1 0.000000191 -0.000001357 -0.000002099 33 1 0.000000249 -0.000001449 0.000001592 34 1 0.000000434 -0.000002487 0.000001008 35 1 -0.000000410 0.000002108 -0.000002642 36 1 -0.000000352 0.000001681 -0.000002971 37 1 -0.000000188 0.000000673 -0.000004329 38 1 -0.000000263 0.000001775 0.000001841 39 1 -0.000000560 0.000003241 0.000000743 40 1 0.000000217 -0.000001124 -0.000000190 41 1 -0.000000678 0.000004074 0.000000896 42 1 0.000000475 -0.000002729 0.000003717 43 1 0.000000695 -0.000004228 -0.000002246 44 1 -0.000000201 0.000001604 0.000006357 45 1 0.000000467 -0.000003092 -0.000002514 46 1 -0.000000306 0.000001677 -0.000000407 47 1 0.000000257 -0.000001855 -0.000002077 48 1 -0.000000514 0.000002940 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000158 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -2.14D-11 DEPred=-2.33D-11 R= 9.19D-01 Trust test= 9.19D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00299 0.00357 0.00536 0.00708 Eigenvalues --- 0.00886 0.01033 0.01130 0.01486 0.01550 Eigenvalues --- 0.01747 0.01887 0.01982 0.02102 0.02106 Eigenvalues --- 0.02148 0.02162 0.02179 0.02199 0.02209 Eigenvalues --- 0.02212 0.02220 0.02236 0.02250 0.02262 Eigenvalues --- 0.02274 0.02288 0.02312 0.02339 0.02473 Eigenvalues --- 0.02518 0.02730 0.03083 0.03650 0.03976 Eigenvalues --- 0.04974 0.05228 0.05295 0.05563 0.05614 Eigenvalues --- 0.05694 0.06083 0.06485 0.06567 0.07116 Eigenvalues --- 0.07732 0.08421 0.08444 0.09318 0.12289 Eigenvalues --- 0.14683 0.15015 0.15320 0.15941 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16036 0.16107 0.16178 0.16430 0.17112 Eigenvalues --- 0.17760 0.19447 0.20630 0.21970 0.22180 Eigenvalues --- 0.22832 0.23174 0.23372 0.23946 0.23993 Eigenvalues --- 0.24331 0.24736 0.24840 0.25003 0.25203 Eigenvalues --- 0.25657 0.25893 0.26253 0.26663 0.27516 Eigenvalues --- 0.28550 0.29408 0.29899 0.30522 0.32084 Eigenvalues --- 0.32403 0.32818 0.33867 0.34514 0.34528 Eigenvalues --- 0.34624 0.34663 0.34712 0.34950 0.35105 Eigenvalues --- 0.35415 0.35490 0.35563 0.35596 0.35659 Eigenvalues --- 0.35742 0.35819 0.36048 0.36066 0.36248 Eigenvalues --- 0.36542 0.40294 0.41453 0.42108 0.42628 Eigenvalues --- 0.43060 0.43549 0.44351 0.45947 0.46252 Eigenvalues --- 0.46610 0.46869 0.47518 0.47819 0.47945 Eigenvalues --- 0.48025 0.49289 0.50172 0.50601 0.52217 Eigenvalues --- 0.52509 0.53550 0.55187 0.56437 0.61183 Eigenvalues --- 0.63934 0.65641 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.45220795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22295 0.77705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.318171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762548 -1.702641 2.596015 2 9 0 -3.549739 -0.996904 1.767329 3 9 0 -6.992074 -0.956229 -1.398024 4 8 0 -0.814859 0.235600 -1.266437 5 7 0 -2.117988 2.018916 0.700418 6 7 0 1.555445 -1.053187 0.249999 7 7 0 -1.848184 2.725547 -0.421931 8 7 0 -3.657539 3.572046 0.624030 9 7 0 8.632064 0.992272 -1.669877 10 6 0 -1.513918 -0.222739 -0.135148 11 6 0 -0.878890 -1.581466 0.288196 12 6 0 -1.366027 0.817221 1.003262 13 6 0 -2.998721 -0.432971 -0.467666 14 6 0 -0.818770 -2.562052 -0.887509 15 6 0 0.489166 -1.409263 0.897552 16 6 0 -3.943090 -0.804507 0.487832 17 6 0 -3.470895 -0.248771 -1.767171 18 6 0 2.658559 -0.984800 1.075100 19 6 0 -5.286276 -0.986569 0.208986 20 6 0 -4.810134 -0.420911 -2.100108 21 6 0 -3.202386 2.529636 1.300696 22 6 0 2.416974 -1.301281 2.383372 23 6 0 -5.695608 -0.786897 -1.100029 24 6 0 3.953516 -0.574084 0.498794 25 6 0 -2.798471 3.644445 -0.421770 26 6 0 5.151752 -0.726282 1.207635 27 6 0 3.989673 -0.017052 -0.785384 28 6 0 6.357016 -0.323070 0.655876 29 6 0 5.189577 0.387658 -1.348641 30 6 0 6.378883 0.237070 -0.626864 31 6 0 7.624966 0.654459 -1.203871 32 1 0 -1.530685 -1.998306 1.060805 33 1 0 -0.311708 1.081031 1.105851 34 1 0 -1.733430 0.429156 1.952129 35 1 0 -0.159696 -2.178709 -1.667205 36 1 0 -1.814753 -2.714476 -1.309986 37 1 0 -0.436475 -3.527463 -0.547887 38 1 0 -1.011863 1.182596 -1.366737 39 1 0 -2.757874 0.030822 -2.532857 40 1 0 -5.983278 -1.271791 0.986486 41 1 0 -5.164115 -0.275492 -3.113362 42 1 0 -3.611496 2.120420 2.212989 43 1 0 3.101831 -1.308153 3.218274 44 1 0 -2.866384 4.390507 -1.200258 45 1 0 5.152413 -1.174080 2.195124 46 1 0 3.063258 0.096615 -1.335606 47 1 0 7.280150 -0.445680 1.210651 48 1 0 5.209132 0.820625 -2.342301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754635 4.676620 0.000000 4 O 4.600384 4.266424 6.292515 0.000000 5 N 5.073535 3.504765 6.083720 2.957512 0.000000 6 N 2.560130 5.326196 8.705484 3.094979 4.809865 7 N 5.960938 4.641637 6.400612 2.825029 1.353436 8 N 7.158786 4.711057 5.976043 4.773527 2.188210 9 N 9.348245 12.812788 15.747515 9.485761 11.056035 10 C 3.851189 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108534 6.372226 2.392219 3.829887 12 C 3.662977 2.939975 6.368964 2.406990 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117772 6.399138 2.823200 5.019436 15 C 1.745161 4.152025 7.838613 3.014781 4.311441 16 C 5.233937 1.352351 3.588283 3.734315 3.368665 17 C 6.250853 3.613670 3.610466 2.745883 3.614105 18 C 2.534430 6.246783 9.962523 4.363119 5.654918 19 C 6.542089 2.333259 2.343746 4.864579 4.394597 20 C 7.399405 4.108216 2.353794 4.133792 4.587303 21 C 5.942282 3.574198 5.813440 4.189637 1.340555 22 C 1.715644 6.006149 10.146339 5.111541 5.867020 23 C 7.497139 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621470 11.115300 5.148692 6.605109 25 C 7.097831 5.186394 6.301236 4.033410 2.089188 26 C 4.705953 8.723672 12.422353 6.530445 7.787330 27 C 4.968843 8.019924 11.038846 4.835160 6.607291 28 C 6.079920 9.991656 13.521005 7.446018 8.792757 29 C 6.287151 9.380935 12.255656 6.006924 7.762742 30 C 6.759634 10.287487 13.446231 7.222117 8.782566 31 C 8.190717 11.680285 14.706796 8.450444 10.020639 32 H 2.775465 2.361898 6.079353 3.304361 4.075889 33 H 3.335183 3.903872 7.419373 2.568202 2.075247 34 H 3.345005 2.316631 6.387186 3.352671 2.059612 35 H 4.387735 4.968408 6.946099 2.533524 5.201980 36 H 4.787811 3.928117 5.468440 3.115226 5.151570 37 H 3.827761 4.632102 7.092943 3.849692 5.928580 38 H 5.213111 4.584039 6.351258 0.972456 2.489192 39 H 6.457832 4.491645 4.493391 2.328317 3.849160 40 H 6.948552 2.570484 2.608282 5.836132 5.084392 41 H 8.352189 5.191126 2.597541 4.752722 5.393339 42 H 5.821921 3.149625 5.825246 4.845630 2.128084 43 H 2.452565 6.815095 11.104998 6.151120 6.682478 44 H 8.044084 6.188517 6.756331 4.634262 3.130033 45 H 4.439709 8.714463 12.666757 7.041161 8.080106 46 H 4.897778 7.386185 10.110493 3.881223 5.889478 47 H 6.780732 10.858188 14.517652 8.492896 9.729315 48 H 7.108161 9.844303 12.366013 6.147211 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129817 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695663 12.765249 0.000000 10 C 3.202963 2.981002 4.424009 10.333082 0.000000 11 C 2.491290 4.471484 5.864499 10.045717 1.558402 12 C 3.549765 2.430095 3.603318 10.350755 1.548989 13 C 4.651896 3.361854 4.203094 11.779295 1.536036 14 C 3.034385 5.406955 6.926074 10.127368 2.553754 15 C 1.297330 4.929594 6.487173 8.869377 2.546891 16 C 5.509291 4.204472 4.387973 12.884821 2.574380 17 C 5.475414 3.645467 4.511243 12.166810 2.548320 18 C 1.379249 6.026485 7.801372 6.864872 4.410782 19 C 6.842168 5.098856 4.858601 14.183304 3.864265 20 C 6.814938 4.635691 4.969216 13.523124 3.842575 21 C 6.047937 2.199929 1.323503 12.298048 3.533856 22 C 2.314100 6.502050 7.984003 7.766373 4.791462 23 C 7.380464 5.253546 5.111407 14.448956 4.328487 24 C 2.458086 6.737584 8.668001 5.389379 5.515266 25 C 6.440155 1.321899 1.355336 11.800378 4.085014 26 C 3.735955 7.973063 9.819360 4.831777 6.818195 27 C 2.840961 6.460226 8.564340 4.832480 5.545685 28 C 4.873694 8.819356 10.745429 3.509287 7.911219 29 C 4.223577 7.473594 9.607457 3.509909 6.839737 30 C 5.069439 8.597625 10.649721 2.595193 7.921459 31 C 6.470616 9.728382 11.796120 1.159968 9.242880 32 H 3.327891 4.961260 5.978553 10.939911 2.140846 33 H 2.962031 2.720167 4.199034 9.365020 2.164533 34 H 3.988896 3.304957 3.917116 10.994521 2.197698 35 H 2.807878 5.334176 7.110263 9.346131 2.829653 36 H 4.068374 5.512134 6.830566 11.090784 2.771191 37 H 3.275120 6.411624 7.883632 10.194374 3.500348 38 H 3.768770 1.993187 4.083164 9.650566 1.934900 39 H 5.246340 3.541904 4.828623 11.462975 2.713067 40 H 7.577766 5.921262 5.385460 15.026325 4.725860 41 H 7.554435 5.219716 5.571482 13.929301 4.711314 42 H 6.373570 3.227732 2.152703 12.893957 3.924790 43 H 3.356631 7.350136 8.731296 7.731070 5.807642 44 H 7.161677 2.101098 2.150310 11.999285 4.923988 45 H 4.091003 8.429973 10.129626 5.633763 7.125671 46 H 2.471778 5.645207 7.815875 5.650269 4.742744 47 H 5.836452 9.800434 11.667017 3.491821 8.899242 48 H 4.855988 7.557928 9.746143 3.492575 7.152589 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167465 3.088191 1.393861 3.839518 4.492047 17 C 3.566384 3.638971 1.394844 3.627511 4.912186 18 C 3.672707 4.410185 5.889776 4.293178 2.217647 19 C 4.448058 4.387811 2.448925 4.862412 5.831682 20 C 4.744003 4.798516 2.438489 4.688909 6.168094 21 C 4.829591 2.528447 3.456244 6.032839 5.413410 22 C 3.915481 4.550149 6.181597 4.770560 2.436343 23 C 5.075359 5.073687 2.792551 5.194216 6.529096 24 C 4.940782 5.521572 7.020510 5.352436 3.585841 25 C 5.612395 3.475026 4.082588 6.531212 6.171639 26 C 6.159980 6.701165 8.326037 6.588385 4.722534 27 C 5.225215 5.707782 7.007965 5.441376 4.126023 28 C 7.353712 7.814495 9.423600 7.673785 5.972427 29 C 6.586576 6.977960 8.276339 6.709223 5.510733 30 C 7.537883 7.935837 9.402859 7.727175 6.302620 31 C 8.918587 9.259367 10.704542 9.041167 7.719752 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183616 2.624186 34 H 2.746181 1.089004 2.863500 4.224627 3.071132 35 H 2.167379 4.190731 3.542112 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705997 4.018385 1.092479 2.726330 38 H 3.224363 2.424011 2.714036 3.780123 3.754707 39 H 3.753451 3.880696 2.130287 3.631844 4.938099 40 H 5.161228 5.067865 3.424289 5.643471 6.474514 41 H 5.624883 5.706671 3.422490 5.391178 7.023706 42 H 4.987577 2.864245 3.752494 6.271997 5.568165 43 H 4.950374 5.420817 7.181145 5.813848 3.495997 44 H 6.467618 4.458132 4.880588 7.254557 7.021242 45 H 6.338688 6.919240 8.607014 6.861787 4.846120 46 H 4.581836 5.060449 6.146655 4.726462 3.725669 47 H 8.289203 8.740384 10.414994 8.629821 6.866148 48 H 7.053621 7.377365 8.512027 7.063606 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796356 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135189 2.424581 0.000000 21 C 3.510827 4.147705 6.837604 4.230618 4.780801 22 C 6.655093 7.280233 1.367515 8.010434 8.550306 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253534 9.142173 25 C 4.683023 4.173654 7.310930 5.294649 4.836396 26 C 9.123617 9.133868 2.510062 10.488922 10.501124 27 C 8.072787 7.528457 2.483908 9.379336 8.906638 28 C 10.312720 10.122475 3.780505 11.670740 11.502620 29 C 9.391459 8.693905 3.763538 10.679803 10.060453 30 C 10.434105 9.927460 4.269714 11.758906 11.304755 31 C 11.781780 11.146805 5.704917 13.091573 12.513648 32 H 2.751935 3.850031 4.310124 3.981666 4.820201 33 H 4.138132 4.472481 3.618161 5.461287 5.724495 34 H 2.923813 4.160717 4.696597 4.203039 5.158425 35 H 4.565817 3.833887 4.109528 5.587764 4.990374 36 H 3.377862 3.005250 5.356392 4.164662 3.854483 37 H 4.558898 4.630786 4.321858 5.527166 5.584706 38 H 3.997512 2.873325 4.912450 5.045670 4.187593 39 H 3.350683 1.082981 6.586850 3.865954 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411938 4.634060 7.088778 4.058854 5.147612 43 H 7.572310 8.317312 2.212293 8.917375 9.574528 44 H 5.567505 4.712719 8.037174 6.062572 5.266653 45 H 9.261728 9.535063 2.740363 10.627612 10.875139 46 H 7.295605 6.557491 2.672965 8.560009 7.927333 47 H 11.252215 11.157561 4.654904 12.617882 12.535419 48 H 9.716680 8.764545 4.630725 10.951191 10.098800 21 22 23 24 25 21 C 0.000000 22 C 6.886604 0.000000 23 C 4.793645 8.843792 0.000000 24 C 7.841114 2.537994 9.783001 0.000000 25 C 2.091132 7.715561 5.337624 8.014534 0.000000 26 C 8.966677 3.031830 11.090275 1.400496 9.217606 27 C 7.909681 3.763460 9.720921 1.400251 7.721248 28 C 9.996794 4.411923 12.188686 2.421671 10.036206 29 C 9.057158 4.946490 10.951194 2.421943 8.676097 30 C 10.038529 5.208144 12.127065 2.794187 9.791634 31 C 11.270346 6.619396 13.398730 4.229412 10.871970 32 H 4.832638 4.221261 4.845956 5.693921 5.970422 33 H 3.239203 3.840987 6.110764 4.615199 3.884418 34 H 2.644657 4.517327 5.147164 5.954833 4.136156 35 H 6.343099 4.880193 5.736301 4.917813 6.513322 36 H 6.020125 5.791850 4.338280 6.412947 6.495576 37 H 6.910569 4.657289 5.956008 5.393516 7.551899 38 H 3.705147 5.655960 5.087976 5.587586 3.185221 39 H 4.597586 7.261051 3.369265 7.389153 4.185284 40 H 4.720480 8.515656 2.161347 9.973190 6.024579 41 H 5.585789 9.420150 2.144185 9.811627 5.311012 42 H 1.080327 6.933940 4.875664 8.211470 3.150494 43 H 7.625542 1.079879 9.813989 2.942754 8.520077 44 H 3.135364 8.552936 5.900853 8.604939 1.080400 45 H 9.182602 2.744858 11.344051 2.162149 9.658306 46 H 7.219970 4.025244 8.806464 2.146489 6.912457 47 H 10.896980 5.075215 13.184307 3.404368 10.998751 48 H 9.324472 5.884778 11.092372 3.404938 8.705407 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804012 6.148832 8.073798 7.527296 8.390852 33 H 5.755532 4.825394 6.829777 6.063781 6.962656 34 H 7.021043 6.359794 8.228088 7.669736 8.514560 35 H 6.211742 4.761054 7.162935 5.941587 7.047788 36 H 7.669650 6.422045 8.738492 7.660638 8.735786 37 H 6.492824 5.654217 7.607148 6.900858 7.786337 38 H 6.947040 5.176145 7.788348 6.252208 7.487626 39 H 8.782179 6.970318 9.663047 8.043114 9.335720 40 H 11.150578 10.206548 12.381123 11.534266 12.557969 41 H 11.193362 9.448709 12.122123 10.523923 11.818891 42 H 9.268709 8.446111 10.381063 9.651247 10.555541 43 H 2.929747 4.299358 4.258227 5.300111 5.283169 44 H 9.811727 8.161140 10.523029 8.996851 10.151590 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276930 3.312137 0.000000 34 H 9.878799 2.593865 1.778320 0.000000 35 H 8.297137 3.058463 4.282388 4.730452 0.000000 36 H 10.023436 2.492839 4.743552 4.531052 1.775912 37 H 9.105252 2.474572 4.897819 4.856646 1.774434 38 H 8.654494 4.034882 2.571813 3.478966 3.480637 39 H 10.486109 4.305550 4.508532 4.617711 3.518794 40 H 13.917341 4.512087 6.141394 4.678342 6.463643 41 H 12.964241 5.795996 6.571739 6.158354 5.545972 42 H 11.835626 4.756176 3.632449 2.540778 6.741909 43 H 6.623138 5.156665 4.671487 5.291609 5.938294 44 H 11.136718 6.907490 4.774634 5.187815 7.120308 45 H 4.583693 6.828604 6.010713 7.074197 6.644198 46 H 4.597578 5.588899 4.280208 5.824775 3.959102 47 H 2.675653 8.947845 7.744556 9.086240 8.163134 48 H 2.675797 8.059320 6.514387 8.172794 6.186766 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979324 4.815209 0.000000 39 H 3.149850 4.689391 2.394780 0.000000 40 H 4.973100 6.181373 6.023009 4.948314 0.000000 41 H 4.518742 6.285503 4.734756 2.494155 4.297952 42 H 6.246268 7.042853 4.522394 5.255297 4.317030 43 H 6.830497 5.623960 6.644444 8.318925 9.355288 44 H 7.183227 8.308085 3.709132 4.560092 6.823378 45 H 7.949844 6.655689 7.499272 9.293989 11.201516 46 H 5.630087 5.099271 4.217456 5.943342 9.439515 47 H 9.706612 8.493300 8.834687 10.723937 13.291021 48 H 7.930799 7.348379 6.307418 8.008326 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043264 0.000000 43 H 10.463359 7.604898 0.000000 44 H 5.541758 4.166382 9.360435 0.000000 45 H 11.636934 9.362700 2.295582 10.334135 0.000000 46 H 8.425470 7.825641 4.765782 7.322328 4.294798 47 H 13.175196 11.234657 4.715163 11.495797 2.454999 48 H 10.459458 10.012174 6.316044 8.902936 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273517222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852316482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1435 726. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000521 -0.000003374 -0.000002245 2 9 0.000000366 -0.000002210 -0.000000396 3 9 -0.000000407 0.000001938 0.000000383 4 8 -0.000000300 0.000001639 0.000000498 5 7 0.000000211 -0.000000848 0.000003194 6 7 -0.000000015 -0.000000429 -0.000001539 7 7 0.000000017 0.000000617 0.000004154 8 7 0.000000122 -0.000000650 0.000005351 9 7 -0.000000307 0.000001888 -0.000000533 10 6 -0.000000062 0.000000201 0.000000294 11 6 0.000000073 -0.000000382 -0.000001687 12 6 0.000000206 -0.000001240 0.000001394 13 6 -0.000000113 0.000000589 0.000000320 14 6 -0.000000256 0.000001127 -0.000002952 15 6 0.000000167 -0.000001188 -0.000001850 16 6 0.000000229 -0.000000541 -0.000000100 17 6 -0.000000452 0.000002334 0.000000481 18 6 0.000000309 -0.000001429 -0.000001667 19 6 -0.000000131 -0.000000180 -0.000000132 20 6 -0.000000445 0.000002793 0.000000609 21 6 0.000000487 -0.000001786 0.000004010 22 6 0.000000506 -0.000003153 -0.000002125 23 6 -0.000000101 0.000001488 0.000000536 24 6 0.000000064 -0.000000793 -0.000001511 25 6 0.000000048 0.000000536 0.000005394 26 6 0.000000242 -0.000001684 -0.000001967 27 6 -0.000000168 0.000000846 -0.000000728 28 6 0.000000161 -0.000001005 -0.000001799 29 6 -0.000000189 0.000001571 -0.000000488 30 6 -0.000000079 0.000000600 -0.000000970 31 6 -0.000000352 0.000001294 -0.000000650 32 1 0.000000197 -0.000001368 -0.000002113 33 1 0.000000250 -0.000001442 0.000001558 34 1 0.000000457 -0.000002482 0.000001027 35 1 -0.000000417 0.000002103 -0.000002640 36 1 -0.000000371 0.000001686 -0.000002976 37 1 -0.000000201 0.000000673 -0.000004312 38 1 -0.000000216 0.000001763 0.000001854 39 1 -0.000000533 0.000003316 0.000000768 40 1 0.000000225 -0.000001155 -0.000000195 41 1 -0.000000687 0.000004100 0.000000900 42 1 0.000000487 -0.000002805 0.000003664 43 1 0.000000685 -0.000004241 -0.000002242 44 1 -0.000000143 0.000001594 0.000006380 45 1 0.000000457 -0.000002991 -0.000002501 46 1 -0.000000288 0.000001622 -0.000000432 47 1 0.000000240 -0.000001784 -0.000002056 48 1 -0.000000495 0.000002842 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000052 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= 9.09D-12 DEPred=-7.32D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00290 0.00340 0.00509 0.00617 Eigenvalues --- 0.00894 0.00952 0.01182 0.01470 0.01512 Eigenvalues --- 0.01754 0.01888 0.01970 0.02092 0.02103 Eigenvalues --- 0.02146 0.02162 0.02169 0.02194 0.02209 Eigenvalues --- 0.02211 0.02220 0.02235 0.02248 0.02257 Eigenvalues --- 0.02275 0.02287 0.02298 0.02331 0.02483 Eigenvalues --- 0.02521 0.02721 0.03035 0.03533 0.03965 Eigenvalues --- 0.04963 0.05219 0.05283 0.05571 0.05613 Eigenvalues --- 0.05702 0.06047 0.06468 0.06546 0.07155 Eigenvalues --- 0.07716 0.08188 0.08527 0.09321 0.12313 Eigenvalues --- 0.14058 0.15039 0.15562 0.15932 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16031 0.16104 0.16177 0.16395 0.17113 Eigenvalues --- 0.17570 0.19470 0.20919 0.21904 0.22170 Eigenvalues --- 0.22748 0.22895 0.23317 0.23937 0.24203 Eigenvalues --- 0.24243 0.24718 0.24848 0.25029 0.25323 Eigenvalues --- 0.25332 0.25863 0.26324 0.26657 0.27410 Eigenvalues --- 0.28633 0.29305 0.29901 0.30587 0.31991 Eigenvalues --- 0.32409 0.32603 0.33818 0.34515 0.34534 Eigenvalues --- 0.34622 0.34670 0.34864 0.35018 0.35067 Eigenvalues --- 0.35451 0.35488 0.35555 0.35605 0.35641 Eigenvalues --- 0.35719 0.35796 0.36053 0.36063 0.36219 Eigenvalues --- 0.36667 0.40375 0.41575 0.42097 0.42565 Eigenvalues --- 0.42789 0.43533 0.44154 0.45752 0.46488 Eigenvalues --- 0.46724 0.46870 0.47567 0.47783 0.47895 Eigenvalues --- 0.48015 0.49236 0.49693 0.50458 0.52072 Eigenvalues --- 0.52510 0.53511 0.55278 0.56498 0.61393 Eigenvalues --- 0.64292 0.65756 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.27614966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00373 -0.00373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 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-3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-1.986855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702623 2.596028 2 9 0 -3.549744 -0.996935 1.767324 3 9 0 -6.992064 -0.956245 -1.398044 4 8 0 -0.814856 0.235610 -1.266420 5 7 0 -2.117999 2.018922 0.700424 6 7 0 1.555447 -1.053180 0.250007 7 7 0 -1.848165 2.725564 -0.421911 8 7 0 -3.657567 3.572033 0.623992 9 7 0 8.632066 0.992246 -1.669901 10 6 0 -1.513919 -0.222733 -0.135134 11 6 0 -0.878889 -1.581457 0.288213 12 6 0 -1.366041 0.817228 1.003277 13 6 0 -2.998719 -0.432970 -0.467662 14 6 0 -0.818771 -2.562047 -0.887488 15 6 0 0.489169 -1.409251 0.897564 16 6 0 -3.943090 -0.804526 0.487827 17 6 0 -3.470889 -0.248756 -1.767167 18 6 0 2.658564 -0.984792 1.075104 19 6 0 -5.286273 -0.986594 0.208973 20 6 0 -4.810126 -0.420902 -2.100112 21 6 0 -3.202425 2.529624 1.300667 22 6 0 2.416982 -1.301267 2.383377 23 6 0 -5.695601 -0.786908 -1.100041 24 6 0 3.953520 -0.574081 0.498792 25 6 0 -2.798462 3.644450 -0.421777 26 6 0 5.151761 -0.726304 1.207620 27 6 0 3.989671 -0.017032 -0.785377 28 6 0 6.357024 -0.323098 0.655855 29 6 0 5.189575 0.387672 -1.348641 30 6 0 6.378886 0.237059 -0.626877 31 6 0 7.624968 0.654440 -1.203891 32 1 0 -1.530681 -1.998296 1.060825 33 1 0 -0.311724 1.081039 1.105877 34 1 0 -1.733454 0.429162 1.952140 35 1 0 -0.159703 -2.178705 -1.667190 36 1 0 -1.814755 -2.714478 -1.309959 37 1 0 -0.436470 -3.527455 -0.547865 38 1 0 -1.011847 1.182609 -1.366712 39 1 0 -2.757867 0.030853 -2.532846 40 1 0 -5.983276 -1.271831 0.986467 41 1 0 -5.164103 -0.275471 -3.113365 42 1 0 -3.611561 2.120396 2.212943 43 1 0 3.101842 -1.308137 3.218278 44 1 0 -2.866356 4.390518 -1.200261 45 1 0 5.152426 -1.174117 2.195103 46 1 0 3.063252 0.096653 -1.335589 47 1 0 7.280162 -0.445727 1.210619 48 1 0 5.209125 0.820652 -2.342295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600378 4.266424 6.292515 0.000000 5 N 5.073539 3.504790 6.083724 2.957508 0.000000 6 N 2.560131 5.326198 8.705482 3.094974 4.809874 7 N 5.960928 4.641672 6.400645 2.825030 1.353436 8 N 7.158799 4.711083 5.976020 4.773508 2.188211 9 N 9.348244 12.812800 15.747507 9.485760 11.056058 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662980 2.939985 6.368963 2.406991 1.449562 13 C 5.014519 2.369988 4.133550 2.419560 2.855147 14 C 3.920980 4.117744 6.399126 2.823206 5.019436 15 C 1.745161 4.152024 7.838615 3.014776 4.311445 16 C 5.233945 1.352351 3.588283 3.734315 3.368680 17 C 6.250860 3.613670 3.610466 2.745882 3.614094 18 C 2.534430 6.246791 9.962525 4.363114 5.654930 19 C 6.542099 2.333260 2.343747 4.864579 4.394611 20 C 7.399413 4.108215 2.353794 4.133791 4.587296 21 C 5.942301 3.574215 5.813407 4.189620 1.340555 22 C 1.715644 6.006160 10.146346 5.111535 5.867030 23 C 7.497149 3.587561 1.341007 4.989478 4.890152 24 C 3.981741 7.621479 11.115298 5.148688 6.605124 25 C 7.097829 5.186428 6.301253 4.033399 2.089188 26 C 4.705954 8.723686 12.422353 6.530442 7.787357 27 C 4.968842 8.019929 11.038840 4.835154 6.607295 28 C 6.079921 9.991670 13.521004 7.446017 8.792785 29 C 6.287150 9.380942 12.255647 6.006919 7.762750 30 C 6.759634 10.287498 13.446225 7.222115 8.782586 31 C 8.190716 11.680297 14.706789 8.450442 10.020660 32 H 2.775465 2.361880 6.079359 3.304362 4.075888 33 H 3.335176 3.903877 7.419373 2.568207 2.075246 34 H 3.345020 2.316639 6.387180 3.352673 2.059613 35 H 4.387737 4.968384 6.946078 2.533527 5.201979 36 H 4.787809 3.928080 5.468425 3.115239 5.151570 37 H 3.827759 4.632074 7.092936 3.849696 5.928580 38 H 5.213096 4.584049 6.351274 0.972456 2.489185 39 H 6.457837 4.491645 4.493391 2.328315 3.849140 40 H 6.948562 2.570483 2.608283 5.836132 5.084411 41 H 8.352198 5.191126 2.597541 4.752721 5.393326 42 H 5.821952 3.149627 5.825183 4.845611 2.128083 43 H 2.452565 6.815109 11.105008 6.151113 6.682488 44 H 8.044077 6.188556 6.756364 4.634251 3.130034 45 H 4.439710 8.714479 12.666760 7.041159 8.080138 46 H 4.897776 7.386185 10.110484 3.881214 5.889468 47 H 6.780733 10.858205 14.517652 8.492895 9.729349 48 H 7.108160 9.844307 12.366002 6.147206 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612382 10.695659 12.765278 0.000000 10 C 3.202965 2.981009 4.423997 10.333088 0.000000 11 C 2.491290 4.471488 5.864491 10.045717 1.558402 12 C 3.549779 2.430093 3.603318 10.350781 1.548989 13 C 4.651896 3.361876 4.203075 11.779295 1.536036 14 C 3.034384 5.406963 6.926058 10.127364 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509291 4.204506 4.387976 12.884825 2.574380 17 C 5.475412 3.645481 4.511200 12.166802 2.548321 18 C 1.379250 6.026475 7.801388 6.864872 4.410785 19 C 6.842167 5.098894 4.858601 14.183305 3.864265 20 C 6.814935 4.635711 4.969171 13.523113 3.842575 21 C 6.047951 2.199929 1.323503 12.298089 3.533843 22 C 2.314101 6.502037 7.984024 7.766372 4.791464 23 C 7.380462 5.253578 5.111384 14.448950 4.328487 24 C 2.458086 6.737574 8.668021 5.389379 5.515270 25 C 6.440151 1.321899 1.355337 11.800381 4.085011 26 C 3.735953 7.973063 9.819398 4.831777 6.818201 27 C 2.840963 6.460207 8.564342 4.832480 5.545686 28 C 4.873692 8.819357 10.745469 3.509286 7.911225 29 C 4.223579 7.473577 9.607464 3.509909 6.839739 30 C 5.069438 8.597618 10.649747 2.595193 7.921464 31 C 6.470616 9.728376 11.796148 1.159968 9.242886 32 H 3.327891 4.961265 5.978547 10.939911 2.140847 33 H 2.962049 2.720156 4.199039 9.365053 2.164533 34 H 3.988918 3.304957 3.917120 10.994556 2.197698 35 H 2.807880 5.334180 7.110243 9.346130 2.829651 36 H 4.068374 5.512151 6.830545 11.090782 2.771193 37 H 3.275114 6.411630 7.883619 10.194361 3.500348 38 H 3.768757 1.993186 4.083147 9.650555 1.934902 39 H 5.246339 3.541902 4.828565 11.462963 2.713067 40 H 7.577765 5.921304 5.385474 15.026329 4.725859 41 H 7.554432 5.219730 5.571425 13.929285 4.711314 42 H 6.373592 3.227731 2.152703 12.894015 3.924771 43 H 3.356631 7.350121 8.731322 7.731069 5.807644 44 H 7.161666 2.101098 2.150310 11.999272 4.923988 45 H 4.091000 8.429979 10.129674 5.633763 7.125678 46 H 2.471782 5.645175 7.815858 5.650269 4.742742 47 H 5.836450 9.800439 11.667067 3.491821 8.899250 48 H 4.855990 7.557904 9.746137 3.492575 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839497 4.492048 17 C 3.566390 3.638965 1.394845 3.627517 4.912188 18 C 3.672707 4.410201 5.889778 4.293176 2.217647 19 C 4.448053 4.387814 2.448925 4.862392 5.831683 20 C 4.744007 4.798511 2.438489 4.688910 6.168097 21 C 4.829583 2.528447 3.456219 6.032822 5.413418 22 C 3.915480 4.550161 6.181601 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194205 6.529097 24 C 4.940782 5.521592 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082593 6.531208 6.171634 26 C 6.159978 6.701193 8.326040 6.588375 4.722533 27 C 5.225217 5.707795 7.007963 5.441382 4.126024 28 C 7.353711 7.814524 9.423603 7.673776 5.972426 29 C 6.586578 6.977975 8.276336 6.709227 5.510734 30 C 7.537883 7.935861 9.402859 7.727171 6.302620 31 C 8.918587 9.259392 10.704542 9.041163 7.719751 32 H 1.093397 2.820920 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624189 34 H 2.746183 1.089004 2.863496 4.224626 3.071147 35 H 2.167379 4.190735 3.542100 1.090530 2.755187 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726327 38 H 3.224362 2.424006 2.714046 3.780130 3.754694 39 H 3.753462 3.880687 2.130288 3.631863 4.938102 40 H 5.161220 5.067870 3.424289 5.643445 6.474514 41 H 5.624890 5.706663 3.422490 5.391184 7.023709 42 H 4.987565 2.864245 3.752452 6.271972 5.568179 43 H 4.950374 5.420828 7.181150 5.813846 3.495997 44 H 6.467616 4.458131 4.880600 7.254556 7.021234 45 H 6.338684 6.919271 8.607019 6.861771 4.846118 46 H 4.581841 5.060451 6.146649 4.726477 3.725671 47 H 8.289200 8.740417 10.414999 8.629808 6.866147 48 H 7.053624 7.377376 8.512023 7.063615 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630175 6.796355 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510819 4.147659 6.837630 4.230604 4.780753 22 C 6.655101 7.280235 1.367515 8.010443 8.550310 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899979 7.769315 1.475714 9.253537 9.142169 25 C 4.683048 4.173642 7.310928 5.294678 4.836391 26 C 9.123625 9.133866 2.510062 10.488928 10.501121 27 C 8.072787 7.528450 2.483908 9.379335 8.906630 28 C 10.312727 10.122472 3.780505 11.670746 11.502615 29 C 9.391460 8.693897 3.763538 10.679802 10.060443 30 C 10.434109 9.927454 4.269714 11.758907 11.304747 31 C 11.781785 11.146797 5.704916 13.091575 12.513638 32 H 2.751931 3.850043 4.310124 3.981666 4.820212 33 H 4.138134 4.472478 3.618178 5.461289 5.724492 34 H 2.923813 4.160709 4.696624 4.203037 5.158416 35 H 4.565795 3.833882 4.109530 5.587740 4.990363 36 H 3.377834 3.005262 5.356391 4.164634 3.854488 37 H 4.558880 4.630795 4.321851 5.527149 5.584712 38 H 3.997525 2.873336 4.912434 5.045685 4.187606 39 H 3.350683 1.082981 6.586847 3.865955 2.145485 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411906 4.633999 7.088818 4.058811 5.147542 43 H 7.572321 8.317316 2.212293 8.917387 9.574533 44 H 5.567537 4.712717 8.037162 6.062612 5.266661 45 H 9.261738 9.535063 2.740363 10.627620 10.875138 46 H 7.295601 6.557482 2.672965 8.560004 7.927322 47 H 11.252224 11.157559 4.654904 12.617890 12.535415 48 H 9.716678 8.764534 4.630725 10.951187 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793611 8.843798 0.000000 24 C 7.841144 2.537993 9.783000 0.000000 25 C 2.091133 7.715560 5.337639 8.014532 0.000000 26 C 8.966724 3.031831 11.090276 1.400496 9.217618 27 C 7.909695 3.763458 9.720916 1.400251 7.721231 28 C 9.996843 4.411924 12.188685 2.421671 10.036218 29 C 9.057177 4.946489 10.951187 2.421944 8.676083 30 C 10.038565 5.208144 12.127061 2.794186 9.791634 31 C 11.270384 6.619396 13.398725 4.229412 10.871971 32 H 4.832629 4.221261 4.845963 5.693921 5.970423 33 H 3.239211 3.840993 6.110763 4.615223 3.884414 34 H 2.644661 4.517352 5.147158 5.954863 4.136158 35 H 6.343082 4.880195 5.736281 4.917814 6.513312 36 H 6.020100 5.791848 4.338266 6.412946 6.495577 37 H 6.910556 4.657283 5.956002 5.393507 7.551896 38 H 3.705131 5.655942 5.087992 5.587570 3.185210 39 H 4.597533 7.261051 3.369265 7.389147 4.185253 40 H 4.720478 8.515666 2.161347 9.973194 6.024616 41 H 5.585733 9.420153 2.144186 9.811621 5.310996 42 H 1.080328 6.933986 4.875602 8.211515 3.150495 43 H 7.625576 1.079879 9.813998 2.942753 8.520076 44 H 3.135364 8.552926 5.900882 8.604925 1.080400 45 H 9.182660 2.744862 11.344055 2.162149 9.658326 46 H 7.219966 4.025240 8.806456 2.146489 6.912425 47 H 10.897039 5.075217 13.184308 3.404368 10.998770 48 H 9.324480 5.884776 11.092362 3.404938 8.705383 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148834 8.073796 7.527298 8.390852 33 H 5.755563 4.825412 6.829812 6.063804 6.962686 34 H 7.021083 6.359816 8.228128 7.669760 8.514593 35 H 6.211735 4.761064 7.162929 5.941594 7.047788 36 H 7.669641 6.422053 8.738484 7.660645 8.735784 37 H 6.492803 5.654220 7.607128 6.900858 7.786326 38 H 6.947028 5.176125 7.788337 6.252190 7.487613 39 H 8.782174 6.970309 9.663039 8.043102 9.335710 40 H 11.150585 10.206548 12.381131 11.534265 12.557972 41 H 11.193356 9.448698 12.122114 10.523909 11.818879 42 H 9.268775 8.446139 10.381131 9.651281 10.555594 43 H 2.929751 4.299354 4.258230 5.300108 5.283168 44 H 9.811726 8.161111 10.523027 8.996823 10.151575 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276962 3.312127 0.000000 34 H 9.878834 2.593860 1.778320 0.000000 35 H 8.297136 3.058463 4.282399 4.730456 0.000000 36 H 10.023435 2.492836 4.743555 4.531045 1.775912 37 H 9.105240 2.474573 4.897820 4.856646 1.774434 38 H 8.654481 4.034883 2.571806 3.478963 3.480642 39 H 10.486098 4.305566 4.508526 4.617702 3.518801 40 H 13.917345 4.512081 6.141397 4.678342 6.463615 41 H 12.964226 5.796010 6.571735 6.158344 5.545966 42 H 11.835682 4.756160 3.632462 2.540783 6.741886 43 H 6.623137 5.156665 4.671491 5.291635 5.938296 44 H 11.136704 6.907494 4.774628 5.187817 7.120300 45 H 4.583693 6.828600 6.010747 7.074240 6.644186 46 H 4.597578 5.588903 4.280215 5.824785 3.959123 47 H 2.675653 8.947842 7.744594 9.086285 8.163124 48 H 2.675796 8.059323 6.514405 8.172812 6.186779 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815212 0.000000 39 H 3.149882 4.689413 2.394785 0.000000 40 H 4.973064 6.181349 6.023025 4.948314 0.000000 41 H 4.518756 6.285516 4.734768 2.494155 4.297952 42 H 6.246228 7.042833 4.522377 5.255235 4.316999 43 H 6.830495 5.623954 6.644425 8.318924 9.355301 44 H 7.183235 8.308084 3.709123 4.560068 6.823427 45 H 7.949829 6.655661 7.499262 9.293986 11.201527 46 H 5.630104 5.099287 4.217428 5.943331 9.439511 47 H 9.706600 8.493275 8.834678 10.723931 13.291030 48 H 7.930811 7.348385 6.307398 8.008312 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043188 0.000000 43 H 10.463362 7.604954 0.000000 44 H 5.541755 4.166383 9.360424 0.000000 45 H 11.636931 9.362778 2.295592 10.334143 0.000000 46 H 8.425458 7.825648 4.765777 7.322284 4.294798 47 H 13.175188 11.234736 4.715167 11.495802 2.454999 48 H 10.459441 10.012195 6.316039 8.902897 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0270715332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849514323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.89D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000339 -0.000003364 -0.000002398 2 9 0.000000346 -0.000002181 -0.000000386 3 9 -0.000000193 0.000001942 0.000000486 4 8 -0.000000053 0.000001446 0.000000703 5 7 0.000000130 -0.000000925 0.000002905 6 7 0.000000141 -0.000000314 -0.000001362 7 7 0.000000000 0.000000558 0.000003416 8 7 0.000000521 -0.000000998 0.000005634 9 7 -0.000000560 0.000001872 -0.000000423 10 6 0.000000108 0.000000063 0.000000128 11 6 0.000000067 -0.000000352 -0.000001727 12 6 0.000000439 -0.000001373 0.000001485 13 6 -0.000000028 0.000000803 -0.000000276 14 6 -0.000000229 0.000001012 -0.000003179 15 6 0.000000206 -0.000001206 -0.000001601 16 6 -0.000000149 -0.000000690 0.000000537 17 6 -0.000000466 0.000002387 0.000000484 18 6 0.000000002 -0.000001513 -0.000001990 19 6 0.000000079 -0.000000119 0.000000040 20 6 -0.000000585 0.000002696 0.000000785 21 6 0.000000061 -0.000001136 0.000004240 22 6 0.000000635 -0.000003154 -0.000001995 23 6 -0.000000252 0.000001641 0.000000006 24 6 0.000000238 -0.000000802 -0.000001388 25 6 -0.000000043 0.000000414 0.000005827 26 6 0.000000319 -0.000001656 -0.000002000 27 6 -0.000000192 0.000000961 -0.000001009 28 6 -0.000000117 -0.000001181 -0.000001310 29 6 -0.000000465 0.000001452 -0.000000453 30 6 -0.000000213 0.000000705 -0.000001159 31 6 0.000000230 0.000001387 -0.000000855 32 1 0.000000185 -0.000001297 -0.000002081 33 1 0.000000336 -0.000001428 0.000001629 34 1 0.000000337 -0.000002523 0.000001079 35 1 -0.000000402 0.000002126 -0.000002619 36 1 -0.000000340 0.000001702 -0.000002955 37 1 -0.000000220 0.000000713 -0.000004321 38 1 -0.000000396 0.000001866 0.000001864 39 1 -0.000000531 0.000003200 0.000000756 40 1 0.000000173 -0.000001137 -0.000000193 41 1 -0.000000673 0.000004069 0.000000916 42 1 0.000000540 -0.000002678 0.000003635 43 1 0.000000725 -0.000004221 -0.000002234 44 1 -0.000000145 0.000001522 0.000006351 45 1 0.000000460 -0.000002957 -0.000002500 46 1 -0.000000231 0.000001547 -0.000000424 47 1 0.000000343 -0.000001735 -0.000002017 48 1 -0.000000472 0.000002856 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 RMS 0.000001757 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 0.000000127 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 2.82D-11 DEPred=-1.99D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00302 0.00361 0.00490 0.00678 Eigenvalues --- 0.00894 0.00982 0.01183 0.01475 0.01534 Eigenvalues --- 0.01747 0.01879 0.01976 0.02102 0.02106 Eigenvalues --- 0.02149 0.02163 0.02181 0.02198 0.02210 Eigenvalues --- 0.02214 0.02222 0.02238 0.02248 0.02259 Eigenvalues --- 0.02273 0.02287 0.02297 0.02329 0.02476 Eigenvalues --- 0.02518 0.02726 0.03157 0.03500 0.03992 Eigenvalues --- 0.04980 0.05211 0.05288 0.05584 0.05615 Eigenvalues --- 0.05698 0.06018 0.06449 0.06522 0.07024 Eigenvalues --- 0.07805 0.08338 0.08540 0.09307 0.12290 Eigenvalues --- 0.14570 0.15294 0.15598 0.15920 0.15977 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16034 0.16095 0.16166 0.16434 0.17085 Eigenvalues --- 0.17994 0.19625 0.20179 0.21985 0.22166 Eigenvalues --- 0.22849 0.23060 0.23328 0.23959 0.24064 Eigenvalues --- 0.24333 0.24777 0.24866 0.25001 0.25155 Eigenvalues --- 0.25510 0.25863 0.26304 0.26779 0.27465 Eigenvalues --- 0.28633 0.29358 0.29846 0.30753 0.32109 Eigenvalues --- 0.32353 0.32789 0.33666 0.34517 0.34538 Eigenvalues --- 0.34621 0.34661 0.34767 0.35044 0.35118 Eigenvalues --- 0.35433 0.35489 0.35566 0.35595 0.35654 Eigenvalues --- 0.35735 0.35813 0.36049 0.36083 0.36252 Eigenvalues --- 0.36426 0.40572 0.41472 0.42166 0.42637 Eigenvalues --- 0.42905 0.43610 0.44493 0.46008 0.46302 Eigenvalues --- 0.46663 0.46822 0.47536 0.47795 0.47900 Eigenvalues --- 0.48139 0.49285 0.49872 0.50403 0.52157 Eigenvalues --- 0.52621 0.53588 0.55203 0.56507 0.61213 Eigenvalues --- 0.64446 0.65371 1.29013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.60654985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28648 0.71352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 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1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 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1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21412 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 -0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 0.00000 2.08405 A62 2.13086 0.00000 -0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 -0.00000 0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 -0.00000 0.00000 -0.00000 2.10742 A73 2.07761 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0.00000 1.05684 D62 -1.03098 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93015 -0.00000 -0.00000 -0.00000 -0.00000 1.93015 D64 -1.22183 0.00000 0.00000 -0.00000 0.00000 -1.22183 D65 -2.17108 -0.00000 -0.00000 -0.00000 -0.00000 -2.17108 D66 0.96013 0.00000 0.00000 -0.00000 0.00000 0.96013 D67 -0.10463 0.00000 0.00000 -0.00000 -0.00000 -0.10463 D68 3.02658 0.00000 0.00000 -0.00000 0.00000 3.02658 D69 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 -0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 -0.00000 0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D73 -3.13298 0.00000 -0.00000 0.00000 0.00000 -3.13298 D74 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13137 0.00000 0.00000 -0.00000 0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 -0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92653 -0.00000 -0.00002 -0.00001 -0.00002 -2.92656 D90 0.21670 -0.00000 -0.00002 -0.00001 -0.00002 0.21668 D91 0.22979 -0.00000 -0.00002 -0.00001 -0.00002 0.22976 D92 -2.91016 -0.00000 -0.00001 -0.00001 -0.00002 -2.91019 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 -0.00000 0.00000 -3.13059 D102 0.02417 0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.506972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702634 2.596019 2 9 0 -3.549740 -0.996923 1.767325 3 9 0 -6.992070 -0.956231 -1.398032 4 8 0 -0.814858 0.235607 -1.266429 5 7 0 -2.117995 2.018917 0.700423 6 7 0 1.555447 -1.053184 0.250002 7 7 0 -1.848178 2.725554 -0.421920 8 7 0 -3.657554 3.572038 0.624017 9 7 0 8.632066 0.992258 -1.669889 10 6 0 -1.513918 -0.222736 -0.135142 11 6 0 -0.878889 -1.581462 0.288201 12 6 0 -1.366034 0.817223 1.003270 13 6 0 -2.998720 -0.432970 -0.467665 14 6 0 -0.818769 -2.562048 -0.887503 15 6 0 0.489168 -1.409258 0.897556 16 6 0 -3.943089 -0.804518 0.487829 17 6 0 -3.470893 -0.248760 -1.767169 18 6 0 2.658562 -0.984796 1.075102 19 6 0 -5.286274 -0.986580 0.208979 20 6 0 -4.810132 -0.420901 -2.100109 21 6 0 -3.202404 2.529629 1.300686 22 6 0 2.416978 -1.301275 2.383374 23 6 0 -5.695605 -0.786899 -1.100033 24 6 0 3.953519 -0.574083 0.498793 25 6 0 -2.798470 3.644446 -0.421769 26 6 0 5.151755 -0.726279 1.207634 27 6 0 3.989675 -0.017057 -0.785387 28 6 0 6.357019 -0.323071 0.655873 29 6 0 5.189580 0.387649 -1.348647 30 6 0 6.378886 0.237063 -0.626870 31 6 0 7.624968 0.654448 -1.203880 32 1 0 -1.530682 -1.998303 1.060811 33 1 0 -0.311717 1.081034 1.105865 34 1 0 -1.733443 0.429156 1.952134 35 1 0 -0.159697 -2.178704 -1.667201 36 1 0 -1.814752 -2.714474 -1.309979 37 1 0 -0.436471 -3.527458 -0.547883 38 1 0 -1.011856 1.182604 -1.366724 39 1 0 -2.757872 0.030842 -2.532851 40 1 0 -5.983276 -1.271811 0.986477 41 1 0 -5.164112 -0.275474 -3.113362 42 1 0 -3.611526 2.120407 2.212972 43 1 0 3.101836 -1.308147 3.218275 44 1 0 -2.866375 4.390511 -1.200255 45 1 0 5.152416 -1.174072 2.195125 46 1 0 3.063260 0.096607 -1.335609 47 1 0 7.280153 -0.445679 1.210648 48 1 0 5.209134 0.820611 -2.342309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073536 3.504778 6.083718 2.957510 0.000000 6 N 2.560130 5.326196 8.705485 3.094977 4.809870 7 N 5.960932 4.641654 6.400623 2.825029 1.353436 8 N 7.158791 4.711071 5.976028 4.773519 2.188211 9 N 9.348245 12.812794 15.747513 9.485762 11.056049 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108527 6.372228 2.392219 3.829887 12 C 3.662977 2.939980 6.368962 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117759 6.399136 2.823202 5.019436 15 C 1.745161 4.152023 7.838615 3.014779 4.311443 16 C 5.233940 1.352351 3.588283 3.734315 3.368671 17 C 6.250856 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246786 9.962525 4.363117 5.654924 19 C 6.542093 2.333259 2.343746 4.864580 4.394602 20 C 7.399409 4.108216 2.353794 4.133792 4.587296 21 C 5.942289 3.574208 5.813422 4.189630 1.340555 22 C 1.715644 6.006153 10.146343 5.111538 5.867024 23 C 7.497143 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621474 11.115301 5.148691 6.605118 25 C 7.097829 5.186411 6.301239 4.033405 2.089188 26 C 4.705953 8.723676 12.422354 6.530443 7.787338 27 C 4.968844 8.019929 11.038846 4.835160 6.607303 28 C 6.079920 9.991660 13.521006 7.446017 8.792767 29 C 6.287151 9.380940 12.255654 6.006925 7.762755 30 C 6.759635 10.287493 13.446230 7.222118 8.782579 31 C 8.190717 11.680291 14.706794 8.450444 10.020653 32 H 2.775465 2.361889 6.079357 3.304361 4.075889 33 H 3.335179 3.903874 7.419372 2.568205 2.075247 34 H 3.345011 2.316634 6.387181 3.352672 2.059612 35 H 4.387736 4.968397 6.946094 2.533525 5.201980 36 H 4.787811 3.928099 5.468436 3.115231 5.151569 37 H 3.827762 4.632088 7.092943 3.849694 5.928580 38 H 5.213104 4.584044 6.351264 0.972456 2.489188 39 H 6.457835 4.491645 4.493391 2.328317 3.849148 40 H 6.948555 2.570483 2.608283 5.836132 5.084399 41 H 8.352194 5.191126 2.597541 4.752723 5.393330 42 H 5.821934 3.149630 5.825215 4.845622 2.128084 43 H 2.452565 6.815099 11.105003 6.151117 6.682482 44 H 8.044080 6.188536 6.756340 4.634257 3.130033 45 H 4.439709 8.714466 12.666759 7.041159 8.080111 46 H 4.897779 7.386189 10.110491 3.881225 5.889491 47 H 6.780732 10.858193 14.517653 8.492895 9.729324 48 H 7.108161 9.844309 12.366011 6.147213 8.023776 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695666 12.765266 0.000000 10 C 3.202964 2.981005 4.424004 10.333086 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549772 2.430094 3.603318 10.350769 1.548989 13 C 4.651897 3.361862 4.203085 11.779296 1.536036 14 C 3.034384 5.406958 6.926067 10.127364 2.553754 15 C 1.297330 4.929592 6.487174 8.869377 2.546891 16 C 5.509291 4.204486 4.387974 12.884824 2.574380 17 C 5.475415 3.645469 4.511221 12.166808 2.548321 18 C 1.379249 6.026481 7.801380 6.864872 4.410784 19 C 6.842168 5.098871 4.858600 14.183305 3.864265 20 C 6.814939 4.635695 4.969191 13.523121 3.842575 21 C 6.047944 2.199929 1.323503 12.298070 3.533851 22 C 2.314100 6.502044 7.984012 7.766373 4.791462 23 C 7.380464 5.253557 5.111393 14.448955 4.328487 24 C 2.458086 6.737582 8.668012 5.389379 5.515269 25 C 6.440155 1.321899 1.355336 11.800384 4.085013 26 C 3.735955 7.973059 9.819372 4.831778 6.818197 27 C 2.840960 6.460229 8.564352 4.832479 5.545689 28 C 4.873694 8.819354 10.745443 3.509287 7.911221 29 C 4.223577 7.473598 9.607471 3.509909 6.839741 30 C 5.069438 8.597626 10.649737 2.595193 7.921462 31 C 6.470616 9.728384 11.796137 1.159968 9.242884 32 H 3.327890 4.961263 5.978551 10.939910 2.140846 33 H 2.962041 2.720163 4.199036 9.365038 2.164533 34 H 3.988907 3.304957 3.917117 10.994540 2.197698 35 H 2.807878 5.334177 7.110254 9.346128 2.829652 36 H 4.068374 5.512139 6.830556 11.090781 2.771191 37 H 3.275117 6.411626 7.883627 10.194366 3.500348 38 H 3.768765 1.993185 4.083156 9.650564 1.934901 39 H 5.246342 3.541899 4.828593 11.462971 2.713067 40 H 7.577766 5.921279 5.385466 15.026328 4.725859 41 H 7.554436 5.219717 5.571451 13.929296 4.711314 42 H 6.373581 3.227732 2.152703 12.893986 3.924783 43 H 3.356631 7.350130 8.731308 7.731071 5.807643 44 H 7.161673 2.101098 2.150310 11.999284 4.923988 45 H 4.091004 8.429967 10.129636 5.633763 7.125672 46 H 2.471778 5.645212 7.815887 5.650268 4.742749 47 H 5.836452 9.800430 11.667031 3.491822 8.899244 48 H 4.855988 7.557934 9.746158 3.492574 7.152594 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839509 4.492047 17 C 3.566388 3.638967 1.394844 3.627516 4.912188 18 C 3.672707 4.410193 5.889778 4.293177 2.217647 19 C 4.448056 4.387811 2.448925 4.862404 5.831683 20 C 4.744006 4.798512 2.438489 4.688912 6.168097 21 C 4.829588 2.528447 3.456233 6.032832 5.413414 22 C 3.915481 4.550154 6.181599 4.770560 2.436343 23 C 5.075360 5.073684 2.792551 5.194214 6.529097 24 C 4.940782 5.521583 7.020512 5.352434 3.585841 25 C 5.612394 3.475025 4.082589 6.531209 6.171637 26 C 6.159981 6.701175 8.326038 6.588384 4.722534 27 C 5.225215 5.707796 7.007967 5.441373 4.126023 28 C 7.353712 7.814506 9.423601 7.673784 5.972427 29 C 6.586576 6.977974 8.276340 6.709219 5.510733 30 C 7.537883 7.935851 9.402860 7.727172 6.302620 31 C 8.918587 9.259381 10.704544 9.041164 7.719751 32 H 1.093397 2.820923 2.634700 2.149548 2.110313 33 H 2.842383 1.091654 3.462397 4.183618 2.624188 34 H 2.746183 1.089004 2.863497 4.224627 3.071140 35 H 2.167379 4.190733 3.542108 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726330 38 H 3.224363 2.424008 2.714040 3.780126 3.754701 39 H 3.753457 3.880691 2.130288 3.631855 4.938102 40 H 5.161225 5.067866 3.424289 5.643461 6.474514 41 H 5.624888 5.706665 3.422490 5.391184 7.023709 42 H 4.987573 2.864246 3.752477 6.271987 5.568173 43 H 4.950374 5.420822 7.181147 5.813848 3.495997 44 H 6.467617 4.458131 4.880592 7.254556 7.021239 45 H 6.338688 6.919247 8.607015 6.861788 4.846121 46 H 4.581835 5.060464 6.146657 4.726457 3.725669 47 H 8.289203 8.740394 10.414996 8.629820 6.866148 48 H 7.053621 7.377381 8.512029 7.063601 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147682 6.837616 4.230611 4.780776 22 C 6.655096 7.280234 1.367515 8.010438 8.550309 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769319 1.475714 9.253536 9.142173 25 C 4.683034 4.173645 7.310930 5.294660 4.836389 26 C 9.123620 9.133868 2.510062 10.488924 10.501124 27 C 8.072789 7.528457 2.483908 9.379338 8.906637 28 C 10.312723 10.122475 3.780505 11.670742 11.502619 29 C 9.391462 8.693904 3.763538 10.679805 10.060451 30 C 10.434108 9.927459 4.269714 11.758907 11.304754 31 C 11.781783 11.146803 5.704917 13.091575 12.513645 32 H 2.751934 3.850038 4.310124 3.981667 4.820207 33 H 4.138132 4.472479 3.618170 5.461287 5.724492 34 H 2.923812 4.160711 4.696610 4.203036 5.158419 35 H 4.565808 3.833888 4.109528 5.587755 4.990373 36 H 3.377849 3.005257 5.356392 4.164651 3.854489 37 H 4.558889 4.630792 4.321856 5.527159 5.584712 38 H 3.997518 2.873329 4.912443 5.045677 4.187598 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411925 4.634032 7.088797 4.058835 5.147579 43 H 7.572314 8.317315 2.212293 8.917380 9.574531 44 H 5.567519 4.712714 8.037170 6.062588 5.266651 45 H 9.261730 9.535064 2.740363 10.627615 10.875140 46 H 7.295607 6.557491 2.672965 8.560010 7.927331 47 H 11.252218 11.157561 4.654904 12.617885 12.535418 48 H 9.716683 8.764543 4.630725 10.951192 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793627 8.843795 0.000000 24 C 7.841129 2.537994 9.783002 0.000000 25 C 2.091132 7.715561 5.337626 8.014535 0.000000 26 C 8.966693 3.031829 11.090276 1.400496 9.217607 27 C 7.909698 3.763461 9.720921 1.400251 7.721252 28 C 9.996812 4.411923 12.188686 2.421671 10.036208 29 C 9.057176 4.946491 10.951193 2.421943 8.676103 30 C 10.038548 5.208144 12.127065 2.794187 9.791638 31 C 11.270366 6.619396 13.398729 4.229412 10.871975 32 H 4.832635 4.221261 4.845960 5.693921 5.970423 33 H 3.239206 3.840989 6.110762 4.615212 3.884416 34 H 2.644659 4.517339 5.147159 5.954849 4.136157 35 H 6.343092 4.880193 5.736295 4.917813 6.513317 36 H 6.020114 5.791850 4.338277 6.412946 6.495575 37 H 6.910564 4.657288 5.956007 5.393512 7.551897 38 H 3.705139 5.655952 5.087983 5.587580 3.185216 39 H 4.597560 7.261052 3.369265 7.389152 4.185266 40 H 4.720479 8.515659 2.161347 9.973192 6.024594 41 H 5.585760 9.420153 2.144185 9.811626 5.310998 42 H 1.080328 6.933960 4.875635 8.211492 3.150494 43 H 7.625557 1.079879 9.813993 2.942754 8.520077 44 H 3.135364 8.552932 5.900861 8.604935 1.080400 45 H 9.182617 2.744857 11.344053 2.162149 9.658305 46 H 7.219986 4.025244 8.806463 2.146489 6.912463 47 H 10.896999 5.075215 13.184308 3.404368 10.998752 48 H 9.324491 5.884779 11.092370 3.404938 8.705414 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804012 6.148832 8.073798 7.527296 8.390852 33 H 5.755542 4.825413 6.829790 6.063800 6.962673 34 H 7.021058 6.359812 8.228105 7.669754 8.514578 35 H 6.211742 4.761050 7.162934 5.941583 7.047786 36 H 7.669649 6.422042 8.738491 7.660635 8.735783 37 H 6.492821 5.654210 7.607143 6.900851 7.786331 38 H 6.947032 5.176143 7.788342 6.252207 7.487623 39 H 8.782179 6.970317 9.663045 8.043111 9.335718 40 H 11.150580 10.206550 12.381126 11.534267 12.557971 41 H 11.193361 9.448706 12.122121 10.523919 11.818888 42 H 9.268734 8.446134 10.381090 9.651272 10.555568 43 H 2.929747 4.299359 4.258227 5.300112 5.283169 44 H 9.811722 8.161139 10.523025 8.996851 10.151588 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276948 3.312133 0.000000 34 H 9.878818 2.593863 1.778320 0.000000 35 H 8.297134 3.058463 4.282393 4.730454 0.000000 36 H 10.023434 2.492838 4.743553 4.531049 1.775912 37 H 9.105245 2.474572 4.897820 4.856646 1.774434 38 H 8.654490 4.034882 2.571810 3.478964 3.480639 39 H 10.486106 4.305559 4.508529 4.617706 3.518801 40 H 13.917344 4.512085 6.141394 4.678340 6.463632 41 H 12.964237 5.796004 6.571736 6.158347 5.545974 42 H 11.835655 4.756171 3.632455 2.540780 6.741900 43 H 6.623139 5.156665 4.671489 5.291621 5.938295 44 H 11.136717 6.907492 4.774632 5.187816 7.120304 45 H 4.583693 6.828604 6.010719 7.074210 6.644200 46 H 4.597578 5.588899 4.280229 5.824792 3.959097 47 H 2.675653 8.947844 7.744567 9.086256 8.163134 48 H 2.675796 8.059320 6.514409 8.172812 6.186761 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815210 0.000000 39 H 3.149866 4.689403 2.394781 0.000000 40 H 4.973085 6.181363 6.023016 4.948314 0.000000 41 H 4.518752 6.285512 4.734760 2.494155 4.297952 42 H 6.246251 7.042846 4.522387 5.255268 4.317017 43 H 6.830496 5.623958 6.644435 8.318926 9.355293 44 H 7.183228 8.308084 3.709127 4.560076 6.823398 45 H 7.949845 6.655688 7.499263 9.293990 11.201519 46 H 5.630084 5.099263 4.217455 5.943340 9.439517 47 H 9.706611 8.493297 8.834680 10.723936 13.291024 48 H 7.930795 7.348370 6.307418 8.008322 11.862930 41 42 43 44 45 41 H 0.000000 42 H 6.043227 0.000000 43 H 10.463361 7.604923 0.000000 44 H 5.541749 4.166382 9.360431 0.000000 45 H 11.636935 9.362724 2.295581 10.334128 0.000000 46 H 8.425467 7.825661 4.765783 7.322329 4.294798 47 H 13.175195 11.234684 4.715163 11.495791 2.454999 48 H 10.459453 10.012198 6.316045 8.902939 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0271984135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850783296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000559 -0.000003366 -0.000002203 2 9 0.000000364 -0.000002218 -0.000000390 3 9 -0.000000328 0.000001929 0.000000410 4 8 -0.000000263 0.000001616 0.000000611 5 7 0.000000297 -0.000000922 0.000003076 6 7 0.000000076 -0.000000386 -0.000001609 7 7 -0.000000034 0.000000509 0.000004246 8 7 0.000000130 -0.000000637 0.000005387 9 7 -0.000000332 0.000001881 -0.000000505 10 6 -0.000000066 0.000000194 0.000000177 11 6 -0.000000009 -0.000000371 -0.000001723 12 6 0.000000218 -0.000001180 0.000001491 13 6 -0.000000164 0.000000599 0.000000263 14 6 -0.000000251 0.000001125 -0.000002984 15 6 0.000000117 -0.000001204 -0.000001812 16 6 0.000000105 -0.000000529 -0.000000192 17 6 -0.000000322 0.000002323 0.000000651 18 6 0.000000231 -0.000001500 -0.000001668 19 6 0.000000109 -0.000000175 0.000000043 20 6 -0.000000467 0.000002794 0.000000592 21 6 0.000000499 -0.000001744 0.000004020 22 6 0.000000498 -0.000003138 -0.000002112 23 6 -0.000000293 0.000001507 0.000000410 24 6 0.000000076 -0.000000757 -0.000001501 25 6 -0.000000005 0.000000629 0.000005381 26 6 0.000000239 -0.000001735 -0.000001949 27 6 -0.000000163 0.000000892 -0.000000760 28 6 0.000000185 -0.000001053 -0.000001692 29 6 -0.000000337 0.000001588 -0.000000539 30 6 -0.000000148 0.000000583 -0.000000931 31 6 -0.000000191 0.000001338 -0.000000739 32 1 0.000000201 -0.000001338 -0.000002123 33 1 0.000000257 -0.000001455 0.000001577 34 1 0.000000465 -0.000002480 0.000001016 35 1 -0.000000406 0.000002110 -0.000002654 36 1 -0.000000338 0.000001692 -0.000002964 37 1 -0.000000198 0.000000676 -0.000004310 38 1 -0.000000252 0.000001723 0.000001834 39 1 -0.000000553 0.000003292 0.000000743 40 1 0.000000184 -0.000001153 -0.000000216 41 1 -0.000000690 0.000004097 0.000000871 42 1 0.000000511 -0.000002801 0.000003634 43 1 0.000000665 -0.000004233 -0.000002255 44 1 -0.000000144 0.000001582 0.000006378 45 1 0.000000464 -0.000003008 -0.000002524 46 1 -0.000000276 0.000001632 -0.000000419 47 1 0.000000264 -0.000001800 -0.000002067 48 1 -0.000000483 0.000002871 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001756 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 0.000000053 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= 0.00D+00 DEPred=-4.51D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00313 0.00341 0.00495 0.00612 Eigenvalues --- 0.00887 0.00998 0.01177 0.01473 0.01528 Eigenvalues --- 0.01747 0.01880 0.01970 0.02101 0.02107 Eigenvalues --- 0.02148 0.02162 0.02181 0.02198 0.02209 Eigenvalues --- 0.02212 0.02220 0.02235 0.02249 0.02257 Eigenvalues --- 0.02274 0.02287 0.02297 0.02329 0.02478 Eigenvalues --- 0.02519 0.02724 0.03111 0.03560 0.03962 Eigenvalues --- 0.04961 0.05239 0.05289 0.05583 0.05614 Eigenvalues --- 0.05702 0.06049 0.06469 0.06548 0.07028 Eigenvalues --- 0.07753 0.08313 0.08478 0.09321 0.12307 Eigenvalues --- 0.14533 0.15085 0.15452 0.15938 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16032 0.16103 0.16180 0.16449 0.17093 Eigenvalues --- 0.17716 0.19526 0.20543 0.21961 0.22224 Eigenvalues --- 0.22837 0.23110 0.23320 0.23973 0.24070 Eigenvalues --- 0.24283 0.24718 0.24844 0.25016 0.25236 Eigenvalues --- 0.25415 0.25874 0.26284 0.26638 0.27596 Eigenvalues --- 0.28568 0.29476 0.29874 0.30586 0.32069 Eigenvalues --- 0.32502 0.32665 0.34078 0.34519 0.34530 Eigenvalues --- 0.34625 0.34677 0.34797 0.35012 0.35068 Eigenvalues --- 0.35445 0.35489 0.35563 0.35626 0.35648 Eigenvalues --- 0.35732 0.35789 0.36052 0.36065 0.36251 Eigenvalues --- 0.36654 0.40489 0.41501 0.42115 0.42629 Eigenvalues --- 0.42921 0.43574 0.44232 0.45909 0.46544 Eigenvalues --- 0.46685 0.46847 0.47530 0.47807 0.47960 Eigenvalues --- 0.48027 0.49299 0.49975 0.50448 0.52084 Eigenvalues --- 0.52519 0.53539 0.55313 0.56456 0.61219 Eigenvalues --- 0.64017 0.65883 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.97785114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56713 0.43287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 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3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.137129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702642 2.596018 2 9 0 -3.549736 -0.996907 1.767332 3 9 0 -6.992075 -0.956234 -1.398017 4 8 0 -0.814860 0.235595 -1.266439 5 7 0 -2.117987 2.018918 0.700409 6 7 0 1.555444 -1.053185 0.250002 7 7 0 -1.848178 2.725547 -0.421941 8 7 0 -3.657536 3.572049 0.624011 9 7 0 8.632062 0.992278 -1.669874 10 6 0 -1.513918 -0.222740 -0.135148 11 6 0 -0.878891 -1.581466 0.288200 12 6 0 -1.366027 0.817224 1.003258 13 6 0 -2.998721 -0.432973 -0.467665 14 6 0 -0.818771 -2.562055 -0.887502 15 6 0 0.489166 -1.409262 0.897555 16 6 0 -3.943088 -0.804510 0.487835 17 6 0 -3.470897 -0.248773 -1.767169 18 6 0 2.658559 -0.984800 1.075102 19 6 0 -5.286275 -0.986573 0.208990 20 6 0 -4.810137 -0.420914 -2.100104 21 6 0 -3.202386 2.529641 1.300682 22 6 0 2.416976 -1.301283 2.383373 23 6 0 -5.695608 -0.786901 -1.100023 24 6 0 3.953516 -0.574083 0.498795 25 6 0 -2.798464 3.644445 -0.421786 26 6 0 5.151755 -0.726309 1.207625 27 6 0 3.989668 -0.017022 -0.785370 28 6 0 6.357019 -0.323095 0.655866 29 6 0 5.189572 0.387690 -1.348627 30 6 0 6.378882 0.237074 -0.626862 31 6 0 7.624964 0.654464 -1.203868 32 1 0 -1.530686 -1.998303 1.060811 33 1 0 -0.311709 1.081033 1.105848 34 1 0 -1.733433 0.429162 1.952126 35 1 0 -0.159698 -2.178714 -1.667200 36 1 0 -1.814754 -2.714481 -1.309978 37 1 0 -0.436475 -3.527465 -0.547878 38 1 0 -1.011861 1.182591 -1.366740 39 1 0 -2.757877 0.030821 -2.532856 40 1 0 -5.983275 -1.271796 0.986492 41 1 0 -5.164119 -0.275495 -3.113357 42 1 0 -3.611500 2.120427 2.212974 43 1 0 3.101834 -1.308155 3.218275 44 1 0 -2.866373 4.390505 -1.200276 45 1 0 5.152419 -1.174130 2.195103 46 1 0 3.063250 0.096665 -1.335582 47 1 0 7.280156 -0.445726 1.210631 48 1 0 5.209124 0.820679 -2.342277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754634 4.676621 0.000000 4 O 4.600386 4.266424 6.292516 0.000000 5 N 5.073542 3.504773 6.083720 2.957510 0.000000 6 N 2.560130 5.326192 8.705484 3.094978 4.809863 7 N 5.960942 4.641646 6.400618 2.825027 1.353436 8 N 7.158794 4.711068 5.976043 4.773524 2.188210 9 N 9.348244 12.812785 15.747516 9.485761 11.056029 10 C 3.851192 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108529 6.372226 2.392219 3.829887 12 C 3.662983 2.939977 6.368963 2.406990 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117766 6.399138 2.823200 5.019435 15 C 1.745161 4.152021 7.838612 3.014781 4.311441 16 C 5.233937 1.352351 3.588283 3.734315 3.368669 17 C 6.250856 3.613670 3.610466 2.745884 3.614101 18 C 2.534430 6.246780 9.962523 4.363120 5.654919 19 C 6.542088 2.333259 2.343746 4.864580 4.394600 20 C 7.399406 4.108216 2.353794 4.133793 4.587300 21 C 5.942291 3.574207 5.813436 4.189634 1.340555 22 C 1.715644 6.006147 10.146339 5.111544 5.867025 23 C 7.497139 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621467 11.115300 5.148693 6.605107 25 C 7.097837 5.186404 6.301242 4.033407 2.089188 26 C 4.705953 8.723672 12.422353 6.530448 7.787341 27 C 4.968842 8.019917 11.038846 4.835156 6.607271 28 C 6.079920 9.991655 13.521006 7.446021 8.792765 29 C 6.287149 9.380928 12.255655 6.006920 7.762723 30 C 6.759634 10.287484 13.446231 7.222117 8.782561 31 C 8.190716 11.680282 14.706797 8.450444 10.020634 32 H 2.775464 2.361892 6.079351 3.304361 4.075890 33 H 3.335189 3.903872 7.419373 2.568204 2.075247 34 H 3.345013 2.316631 6.387182 3.352672 2.059612 35 H 4.387734 4.968403 6.946098 2.533523 5.201978 36 H 4.787808 3.928111 5.468439 3.115227 5.151570 37 H 3.827756 4.632096 7.092943 3.849692 5.928580 38 H 5.213114 4.584041 6.351261 0.972456 2.489189 39 H 6.457836 4.491645 4.493391 2.328317 3.849154 40 H 6.948550 2.570484 2.608282 5.836132 5.084397 41 H 8.352191 5.191126 2.597541 4.752723 5.393335 42 H 5.821932 3.149632 5.825237 4.845627 2.128084 43 H 2.452566 6.815093 11.104998 6.151123 6.682484 44 H 8.044089 6.188529 6.756340 4.634259 3.130033 45 H 4.439709 8.714465 12.666756 7.041166 8.080128 46 H 4.897776 7.386174 10.110492 3.881214 5.889442 47 H 6.780733 10.858190 14.517653 8.492901 9.729331 48 H 7.108160 9.844294 12.366013 6.147205 8.023731 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695653 12.765240 0.000000 10 C 3.202962 2.981002 4.424008 10.333081 0.000000 11 C 2.491290 4.471484 5.864499 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350752 1.548989 13 C 4.651896 3.361857 4.203093 11.779294 1.536036 14 C 3.034387 5.406954 6.926073 10.127371 2.553754 15 C 1.297330 4.929593 6.487173 8.869377 2.546891 16 C 5.509289 4.204479 4.387978 12.884819 2.574380 17 C 5.475415 3.645467 4.511236 12.166811 2.548321 18 C 1.379249 6.026482 7.801372 6.864872 4.410783 19 C 6.842166 5.098864 4.858607 14.183303 3.864265 20 C 6.814939 4.635693 4.969210 13.523125 3.842575 21 C 6.047935 2.199929 1.323503 12.298042 3.533855 22 C 2.314100 6.502052 7.984010 7.766372 4.791464 23 C 7.380463 5.253552 5.111407 14.448957 4.328487 24 C 2.458086 6.737578 8.667999 5.389379 5.515266 25 C 6.440151 1.321899 1.355336 11.800365 4.085014 26 C 3.735953 7.973071 9.819374 4.831778 6.818198 27 C 2.840963 6.460202 8.564316 4.832480 5.545680 28 C 4.873692 8.819361 10.745439 3.509287 7.911221 29 C 4.223579 7.473570 9.607433 3.509909 6.839732 30 C 5.069438 8.597616 10.649714 2.595194 7.921458 31 C 6.470617 9.728372 11.796112 1.159968 9.242879 32 H 3.327891 4.961261 5.978554 10.939911 2.140846 33 H 2.962030 2.720166 4.199034 9.365017 2.164533 34 H 3.988896 3.304957 3.917116 10.994520 2.197698 35 H 2.807880 5.334173 7.110260 9.346136 2.829652 36 H 4.068376 5.512135 6.830565 11.090788 2.771192 37 H 3.275121 6.411624 7.883632 10.194377 3.500348 38 H 3.768767 1.993184 4.083160 9.650562 1.934900 39 H 5.246343 3.541900 4.828611 11.462978 2.713067 40 H 7.577763 5.921271 5.385470 15.026323 4.725859 41 H 7.554437 5.219716 5.571473 13.929304 4.711314 42 H 6.373570 3.227732 2.152703 12.893954 3.924788 43 H 3.356631 7.350138 8.731304 7.731068 5.807644 44 H 7.161671 2.101098 2.150310 11.999270 4.923988 45 H 4.090999 8.429992 10.129652 5.633763 7.125676 46 H 2.471783 5.645165 7.815834 5.650269 4.742734 47 H 5.836449 9.800446 11.667037 3.491821 8.899246 48 H 4.855991 7.557891 9.746104 3.492575 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870700 2.495207 0.000000 16 C 3.167463 3.088192 1.393861 3.839515 4.492045 17 C 3.566386 3.638969 1.394844 3.627514 4.912187 18 C 3.672707 4.410186 5.889776 4.293178 2.217647 19 C 4.448056 4.387811 2.448925 4.862409 5.831681 20 C 4.744004 4.798514 2.438489 4.688911 6.168095 21 C 4.829591 2.528447 3.456242 6.032838 5.413411 22 C 3.915481 4.550153 6.181598 4.770558 2.436343 23 C 5.075359 5.073686 2.792551 5.194216 6.529095 24 C 4.940782 5.521572 7.020510 5.352437 3.585841 25 C 5.612395 3.475026 4.082590 6.531211 6.171638 26 C 6.159978 6.701175 8.326038 6.588377 4.722532 27 C 5.225217 5.707769 7.007962 5.441388 4.126025 28 C 7.353711 7.814502 9.423601 7.673779 5.972426 29 C 6.586579 6.977947 8.276336 6.709234 5.510734 30 C 7.537883 7.935835 9.402858 7.727177 6.302620 31 C 8.918587 9.259364 10.704542 9.041170 7.719752 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183616 2.624186 34 H 2.746182 1.089004 2.863498 4.224627 3.071135 35 H 2.167379 4.190730 3.542111 1.090530 2.755186 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705997 4.018385 1.092479 2.726329 38 H 3.224363 2.424010 2.714038 3.780123 3.754706 39 H 3.753454 3.880693 2.130288 3.631849 4.938101 40 H 5.161225 5.067866 3.424289 5.643467 6.474511 41 H 5.624885 5.706668 3.422490 5.391181 7.023708 42 H 4.987577 2.864245 3.752489 6.271995 5.568168 43 H 4.950374 5.420822 7.181147 5.813847 3.495997 44 H 6.467617 4.458132 4.880591 7.254556 7.021241 45 H 6.338683 6.919258 8.607017 6.861771 4.846117 46 H 4.581841 5.060423 6.146649 4.726485 3.725671 47 H 8.289200 8.740397 10.414997 8.629811 6.866147 48 H 7.053625 7.377345 8.512023 7.063624 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510829 4.147697 6.837606 4.230619 4.780793 22 C 6.655093 7.280235 1.367515 8.010434 8.550308 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769320 1.475714 9.253533 9.142174 25 C 4.683031 4.173651 7.310928 5.294658 4.836396 26 C 9.123618 9.133870 2.510061 10.488922 10.501125 27 C 8.072782 7.528457 2.483908 9.379333 8.906639 28 C 10.312720 10.122477 3.780505 11.670740 11.502621 29 C 9.391455 8.693905 3.763538 10.679800 10.060454 30 C 10.434103 9.927461 4.269714 11.758904 11.304757 31 C 11.781779 11.146806 5.704917 13.091572 12.513649 32 H 2.751932 3.850032 4.310124 3.981664 4.820201 33 H 4.138132 4.472481 3.618163 5.461287 5.724494 34 H 2.923812 4.160713 4.696600 4.203036 5.158421 35 H 4.565814 3.833889 4.109529 5.587761 4.990375 36 H 3.377858 3.005254 5.356392 4.164659 3.854486 37 H 4.558895 4.630789 4.321857 5.527163 5.584709 38 H 3.997514 2.873327 4.912449 5.045673 4.187595 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411937 4.634050 7.088782 4.058850 5.147600 43 H 7.572311 8.317315 2.212293 8.917375 9.574530 44 H 5.567515 4.712718 8.037171 6.062583 5.266656 45 H 9.261730 9.535065 2.740362 10.627612 10.875139 46 H 7.295598 6.557490 2.672965 8.560004 7.927333 47 H 11.252217 11.157564 4.654904 12.617883 12.535421 48 H 9.716674 8.764544 4.630725 10.951187 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886612 0.000000 23 C 4.793641 8.843792 0.000000 24 C 7.841113 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337629 8.014529 0.000000 26 C 8.966691 3.031831 11.090276 1.400496 9.217616 27 C 7.909661 3.763458 9.720920 1.400251 7.721221 28 C 9.996805 4.411924 12.188687 2.421671 10.036212 29 C 9.057138 4.946488 10.951193 2.421943 8.676071 30 C 10.038524 5.208143 12.127065 2.794186 9.791624 31 C 11.270340 6.619395 13.398730 4.229412 10.871959 32 H 4.832639 4.221260 4.845955 5.693921 5.970424 33 H 3.239204 3.840991 6.110763 4.615199 3.884417 34 H 2.644658 4.517334 5.147161 5.954835 4.136156 35 H 6.343097 4.880192 5.736300 4.917815 6.513318 36 H 6.020123 5.791849 4.338280 6.412949 6.495576 37 H 6.910569 4.657285 5.956008 5.393516 7.551899 38 H 3.705143 5.655961 5.087979 5.587584 3.185218 39 H 4.597575 7.261054 3.369265 7.389155 4.185276 40 H 4.720485 8.515654 2.161347 9.973187 6.024590 41 H 5.585779 9.420153 2.144185 9.811629 5.311008 42 H 1.080328 6.933950 4.875655 8.211472 3.150495 43 H 7.625551 1.079879 9.813990 2.942753 8.520082 44 H 3.135364 8.552938 5.900861 8.604932 1.080400 45 H 9.182629 2.744861 11.344051 2.162148 9.658328 46 H 7.219935 4.025240 8.806462 2.146489 6.912413 47 H 10.897000 5.075217 13.184309 3.404368 10.998766 48 H 9.324441 5.884775 11.092371 3.404938 8.705366 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755543 4.825377 6.829786 6.063766 6.962654 34 H 7.021055 6.359783 8.228097 7.669726 8.514559 35 H 6.211734 4.761069 7.162929 5.941600 7.047791 36 H 7.669642 6.422057 8.738486 7.660650 8.735788 37 H 6.492811 5.654233 7.607138 6.900873 7.786339 38 H 6.947044 5.176133 7.788351 6.252197 7.487623 39 H 8.782183 6.970320 9.663050 8.043115 9.335722 40 H 11.150577 10.206544 12.381123 11.534261 12.557966 41 H 11.193363 9.448711 12.122125 10.523925 11.818894 42 H 9.268726 8.446094 10.381077 9.651231 10.555540 43 H 2.929750 4.299353 4.258228 5.300107 5.283167 44 H 9.811735 8.161111 10.523034 8.996821 10.151577 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276927 3.312136 0.000000 34 H 9.878798 2.593866 1.778320 0.000000 35 H 8.297141 3.058463 4.282389 4.730453 0.000000 36 H 10.023440 2.492838 4.743552 4.531052 1.775912 37 H 9.105255 2.474573 4.897819 4.856647 1.774434 38 H 8.654489 4.034882 2.571813 3.478965 3.480637 39 H 10.486112 4.305553 4.508531 4.617708 3.518798 40 H 13.917339 4.512083 6.141394 4.678340 6.463639 41 H 12.964244 5.795997 6.571739 6.158350 5.545975 42 H 11.835624 4.756176 3.632450 2.540779 6.741906 43 H 6.623136 5.156665 4.671492 5.291617 5.938293 44 H 11.136704 6.907492 4.774633 5.187815 7.120305 45 H 4.583693 6.828599 6.010734 7.074217 6.644183 46 H 4.597578 5.588903 4.280176 5.824753 3.959131 47 H 2.675653 8.947842 7.744571 9.086255 8.163124 48 H 2.675797 8.059324 6.514364 8.172776 6.186787 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815209 0.000000 39 H 3.149857 4.689397 2.394781 0.000000 40 H 4.973096 6.181369 6.023013 4.948314 0.000000 41 H 4.518747 6.285507 4.734758 2.494155 4.297952 42 H 6.246265 7.042853 4.522391 5.255286 4.317030 43 H 6.830495 5.623956 6.644446 8.318929 9.355286 44 H 7.183228 8.308085 3.709129 4.560086 6.823392 45 H 7.949829 6.655665 7.499281 9.293992 11.201516 46 H 5.630109 5.099301 4.217432 5.943343 9.439509 47 H 9.706602 8.493284 8.834693 10.723941 13.291021 48 H 7.930817 7.348402 6.307400 8.008327 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043250 0.000000 43 H 10.463361 7.604910 0.000000 44 H 5.541757 4.166383 9.360438 0.000000 45 H 11.636935 9.362730 2.295592 10.334156 0.000000 46 H 8.425472 7.825609 4.765776 7.322281 4.294798 47 H 13.175198 11.234679 4.715166 11.495810 2.455000 48 H 10.459461 10.012146 6.316038 8.902891 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0273664382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852463651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3183 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2638 203. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000514 -0.000003361 -0.000002266 2 9 0.000000346 -0.000002221 -0.000000427 3 9 -0.000000376 0.000001934 0.000000398 4 8 -0.000000289 0.000001604 0.000000501 5 7 0.000000177 -0.000000781 0.000003231 6 7 -0.000000075 -0.000000433 -0.000001586 7 7 0.000000170 0.000000710 0.000004103 8 7 0.000000053 -0.000000800 0.000005470 9 7 -0.000000170 0.000001929 -0.000000605 10 6 -0.000000021 0.000000156 0.000000219 11 6 0.000000079 -0.000000397 -0.000001650 12 6 0.000000227 -0.000001280 0.000001432 13 6 -0.000000118 0.000000618 0.000000162 14 6 -0.000000258 0.000001107 -0.000003000 15 6 0.000000207 -0.000001172 -0.000001817 16 6 0.000000145 -0.000000575 -0.000000005 17 6 -0.000000428 0.000002344 0.000000531 18 6 0.000000179 -0.000001453 -0.000001742 19 6 -0.000000027 -0.000000196 -0.000000019 20 6 -0.000000446 0.000002802 0.000000631 21 6 0.000000346 -0.000001719 0.000004000 22 6 0.000000503 -0.000003175 -0.000001996 23 6 -0.000000177 0.000001514 0.000000385 24 6 0.000000097 -0.000000773 -0.000001472 25 6 0.000000071 0.000000512 0.000005414 26 6 0.000000389 -0.000001654 -0.000001871 27 6 -0.000000137 0.000000884 -0.000000929 28 6 0.000000160 -0.000000884 -0.000001896 29 6 0.000000016 0.000001485 -0.000000427 30 6 0.000000074 0.000000678 -0.000001113 31 6 -0.000000853 0.000001118 -0.000000397 32 1 0.000000222 -0.000001353 -0.000002130 33 1 0.000000261 -0.000001443 0.000001566 34 1 0.000000449 -0.000002485 0.000001039 35 1 -0.000000421 0.000002102 -0.000002632 36 1 -0.000000352 0.000001696 -0.000002964 37 1 -0.000000213 0.000000685 -0.000004309 38 1 -0.000000226 0.000001771 0.000001856 39 1 -0.000000523 0.000003323 0.000000791 40 1 0.000000203 -0.000001171 -0.000000194 41 1 -0.000000694 0.000004111 0.000000898 42 1 0.000000526 -0.000002766 0.000003588 43 1 0.000000702 -0.000004241 -0.000002226 44 1 -0.000000133 0.000001595 0.000006377 45 1 0.000000434 -0.000002918 -0.000002478 46 1 -0.000000291 0.000001548 -0.000000453 47 1 0.000000198 -0.000001726 -0.000002017 48 1 -0.000000518 0.000002751 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000112 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.86D-11 DEPred=-9.14D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00307 0.00319 0.00597 0.00720 Eigenvalues --- 0.00899 0.00981 0.01280 0.01473 0.01583 Eigenvalues --- 0.01742 0.01876 0.01971 0.02099 0.02106 Eigenvalues --- 0.02150 0.02163 0.02179 0.02198 0.02208 Eigenvalues --- 0.02213 0.02219 0.02236 0.02248 0.02263 Eigenvalues --- 0.02274 0.02287 0.02320 0.02328 0.02479 Eigenvalues --- 0.02519 0.02727 0.03050 0.03441 0.03965 Eigenvalues --- 0.04962 0.05238 0.05347 0.05574 0.05617 Eigenvalues --- 0.05714 0.06009 0.06462 0.06500 0.07009 Eigenvalues --- 0.07780 0.08323 0.08722 0.09322 0.12382 Eigenvalues --- 0.14485 0.15261 0.15835 0.15954 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16037 0.16105 0.16192 0.16449 0.17087 Eigenvalues --- 0.17762 0.19764 0.20233 0.21981 0.22155 Eigenvalues --- 0.22876 0.22944 0.23335 0.23946 0.24111 Eigenvalues --- 0.24340 0.24714 0.24863 0.25019 0.25273 Eigenvalues --- 0.25574 0.25863 0.26456 0.26664 0.27507 Eigenvalues --- 0.28670 0.29353 0.29885 0.31050 0.32108 Eigenvalues --- 0.32558 0.32827 0.34172 0.34519 0.34534 Eigenvalues --- 0.34628 0.34679 0.34843 0.35054 0.35114 Eigenvalues --- 0.35480 0.35491 0.35568 0.35643 0.35658 Eigenvalues --- 0.35732 0.35846 0.36053 0.36114 0.36285 Eigenvalues --- 0.36662 0.40314 0.41494 0.42137 0.42614 Eigenvalues --- 0.42902 0.43596 0.44468 0.45924 0.46585 Eigenvalues --- 0.46802 0.47203 0.47622 0.47866 0.47935 Eigenvalues --- 0.48148 0.49273 0.49773 0.50483 0.52227 Eigenvalues --- 0.52599 0.53574 0.55349 0.56535 0.61403 Eigenvalues --- 0.64698 0.65702 1.29033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.47156836D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28315 0.71685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.180712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702619 2.596029 2 9 0 -3.549745 -0.996938 1.767322 3 9 0 -6.992062 -0.956240 -1.398050 4 8 0 -0.814854 0.235614 -1.266415 5 7 0 -2.118002 2.018921 0.700430 6 7 0 1.555448 -1.053179 0.250007 7 7 0 -1.848168 2.725567 -0.421903 8 7 0 -3.657578 3.572025 0.623996 9 7 0 8.632068 0.992238 -1.669908 10 6 0 -1.513919 -0.222731 -0.135132 11 6 0 -0.878888 -1.581455 0.288213 12 6 0 -1.366043 0.817227 1.003282 13 6 0 -2.998718 -0.432969 -0.467663 14 6 0 -0.818768 -2.562044 -0.887489 15 6 0 0.489170 -1.409249 0.897565 16 6 0 -3.943090 -0.804526 0.487825 17 6 0 -3.470887 -0.248751 -1.767167 18 6 0 2.658565 -0.984790 1.075104 19 6 0 -5.286273 -0.986593 0.208969 20 6 0 -4.810123 -0.420895 -2.100114 21 6 0 -3.202432 2.529617 1.300670 22 6 0 2.416983 -1.301263 2.383378 23 6 0 -5.695599 -0.786904 -1.100045 24 6 0 3.953522 -0.574081 0.498791 25 6 0 -2.798470 3.644447 -0.421770 26 6 0 5.151761 -0.726293 1.207624 27 6 0 3.989674 -0.017045 -0.785384 28 6 0 6.357024 -0.323090 0.655858 29 6 0 5.189578 0.387656 -1.348649 30 6 0 6.378887 0.237054 -0.626881 31 6 0 7.624970 0.654433 -1.203895 32 1 0 -1.530680 -1.998295 1.060825 33 1 0 -0.311726 1.081039 1.105884 34 1 0 -1.733457 0.429159 1.952144 35 1 0 -0.159698 -2.178702 -1.667188 36 1 0 -1.814752 -2.714472 -1.309963 37 1 0 -0.436470 -3.527453 -0.547866 38 1 0 -1.011847 1.182612 -1.366708 39 1 0 -2.757864 0.030859 -2.532845 40 1 0 -5.983277 -1.271832 0.986461 41 1 0 -5.164100 -0.275462 -3.113367 42 1 0 -3.611570 2.120386 2.212945 43 1 0 3.101843 -1.308133 3.218278 44 1 0 -2.866365 4.390516 -1.200254 45 1 0 5.152425 -1.174095 2.195111 46 1 0 3.063257 0.096631 -1.335600 47 1 0 7.280162 -0.445711 1.210626 48 1 0 5.209130 0.820626 -2.342308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754648 4.676620 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073536 3.504790 6.083721 2.957509 0.000000 6 N 2.560131 5.326199 8.705482 3.094972 4.809876 7 N 5.960924 4.641671 6.400642 2.825032 1.353436 8 N 7.158796 4.711077 5.976005 4.773507 2.188211 9 N 9.348244 12.812803 15.747505 9.485758 11.056065 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662978 2.939984 6.368962 2.406992 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855147 14 C 3.920982 4.117743 6.399128 2.823206 5.019436 15 C 1.745161 4.152025 7.838616 3.014774 4.311445 16 C 5.233947 1.352351 3.588283 3.734316 3.368679 17 C 6.250860 3.613670 3.610466 2.745883 3.614093 18 C 2.534430 6.246793 9.962525 4.363111 5.654931 19 C 6.542101 2.333259 2.343746 4.864580 4.394609 20 C 7.399414 4.108215 2.353794 4.133792 4.587294 21 C 5.942298 3.574211 5.813397 4.189619 1.340555 22 C 1.715644 6.006162 10.146348 5.111531 5.867029 23 C 7.497151 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621482 11.115298 5.148685 6.605128 25 C 7.097826 5.186424 6.301243 4.033399 2.089188 26 C 4.705953 8.723687 12.422353 6.530438 7.787355 27 C 4.968843 8.019934 11.038839 4.835154 6.607307 28 C 6.079921 9.991672 13.521003 7.446013 8.792785 29 C 6.287150 9.380946 12.255646 6.006919 7.762762 30 C 6.759634 10.287501 13.446224 7.222113 8.782593 31 C 8.190716 11.680300 14.706788 8.450440 10.020668 32 H 2.775466 2.361880 6.079362 3.304361 4.075887 33 H 3.335171 3.903877 7.419372 2.568207 2.075246 34 H 3.345019 2.316639 6.387179 3.352673 2.059613 35 H 4.387736 4.968384 6.946082 2.533529 5.201981 36 H 4.787811 3.928079 5.468426 3.115237 5.151568 37 H 3.827762 4.632071 7.092936 3.849696 5.928580 38 H 5.213094 4.584049 6.351271 0.972456 2.489187 39 H 6.457836 4.491645 4.493391 2.328316 3.849140 40 H 6.948565 2.570484 2.608283 5.836133 5.084409 41 H 8.352199 5.191126 2.597541 4.752722 5.393325 42 H 5.821950 3.149622 5.825173 4.845610 2.128084 43 H 2.452565 6.815111 11.105010 6.151109 6.682487 44 H 8.044074 6.188552 6.756352 4.634251 3.130034 45 H 4.439709 8.714479 12.666761 7.041154 8.080132 46 H 4.897777 7.386190 10.110484 3.881216 5.889487 47 H 6.780733 10.858206 14.517652 8.492892 9.729347 48 H 7.108161 9.844312 12.366001 6.147207 8.023779 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612381 10.695667 12.765292 0.000000 10 C 3.202965 2.981010 4.423994 10.333089 0.000000 11 C 2.491290 4.471488 5.864489 10.045716 1.558402 12 C 3.549782 2.430093 3.603318 10.350787 1.548989 13 C 4.651896 3.361875 4.203069 11.779295 1.536036 14 C 3.034382 5.406964 6.926054 10.127359 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509292 4.204505 4.387968 12.884827 2.574380 17 C 5.475412 3.645479 4.511191 12.166800 2.548321 18 C 1.379250 6.026476 7.801392 6.864872 4.410785 19 C 6.842168 5.098891 4.858589 14.183305 3.864265 20 C 6.814935 4.635709 4.969159 13.523111 3.842575 21 C 6.047954 2.199929 1.323503 12.298100 3.533840 22 C 2.314101 6.502036 7.984025 7.766373 4.791463 23 C 7.380462 5.253575 5.111370 14.448949 4.328487 24 C 2.458086 6.737578 8.668028 5.389379 5.515270 25 C 6.440153 1.321899 1.355337 11.800392 4.085010 26 C 3.735954 7.973061 9.819400 4.831777 6.818200 27 C 2.840962 6.460219 8.564358 4.832479 5.545689 28 C 4.873693 8.819357 10.745473 3.509287 7.911225 29 C 4.223578 7.473590 9.607482 3.509909 6.839742 30 C 5.069438 8.597625 10.649758 2.595193 7.921465 31 C 6.470616 9.728384 11.796161 1.159968 9.242887 32 H 3.327891 4.961265 5.978543 10.939910 2.140846 33 H 2.962052 2.720157 4.199041 9.365061 2.164533 34 H 3.988921 3.304957 3.917119 10.994563 2.197698 35 H 2.807876 5.334184 7.110242 9.346123 2.829652 36 H 4.068372 5.512150 6.830538 11.090776 2.771192 37 H 3.275114 6.411631 7.883615 10.194359 3.500348 38 H 3.768757 1.993188 4.083146 9.650558 1.934901 39 H 5.246338 3.541902 4.828559 11.462960 2.713067 40 H 7.577766 5.921301 5.385462 15.026330 4.725859 41 H 7.554432 5.219728 5.571413 13.929281 4.711314 42 H 6.373595 3.227732 2.152703 12.894027 3.924768 43 H 3.356631 7.350120 8.731324 7.731070 5.807643 44 H 7.161668 2.101098 2.150310 11.999284 4.923986 45 H 4.091001 8.429972 10.129669 5.633763 7.125676 46 H 2.471780 5.645196 7.815880 5.650268 4.742747 47 H 5.836450 9.800436 11.667068 3.491821 8.899249 48 H 4.855989 7.557923 9.746161 3.492574 7.152594 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839498 4.492049 17 C 3.566391 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410203 5.889778 4.293175 2.217647 19 C 4.448054 4.387813 2.448925 4.862393 5.831684 20 C 4.744009 4.798510 2.438489 4.688911 6.168098 21 C 4.829580 2.528447 3.456214 6.032819 5.413417 22 C 3.915481 4.550160 6.181601 4.770559 2.436343 23 C 5.075360 5.073685 2.792551 5.194206 6.529098 24 C 4.940782 5.521596 7.020512 5.352431 3.585841 25 C 5.612391 3.475024 4.082588 6.531206 6.171634 26 C 6.159979 6.701192 8.326040 6.588376 4.722533 27 C 5.225216 5.707805 7.007964 5.441375 4.126024 28 C 7.353711 7.814525 9.423603 7.673776 5.972426 29 C 6.586577 6.977985 8.276338 6.709220 5.510733 30 C 7.537883 7.935867 9.402860 7.727168 6.302620 31 C 8.918586 9.259398 10.704543 9.041159 7.719751 32 H 1.093397 2.820919 2.634703 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746183 1.089004 2.863496 4.224626 3.071148 35 H 2.167379 4.190736 3.542102 1.090530 2.755185 36 H 2.171114 4.245626 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780130 3.754694 39 H 3.753462 3.880687 2.130288 3.631864 4.938102 40 H 5.161221 5.067869 3.424289 5.643446 6.474516 41 H 5.624892 5.706663 3.422490 5.391186 7.023710 42 H 4.987562 2.864245 3.752448 6.271968 5.568179 43 H 4.950374 5.420828 7.181151 5.813847 3.495997 44 H 6.467615 4.458130 4.880595 7.254555 7.021234 45 H 6.338685 6.919266 8.607018 6.861776 4.846119 46 H 4.581838 5.060466 6.146652 4.726465 3.725670 47 H 8.289201 8.740415 10.414998 8.629810 6.866147 48 H 7.053623 7.377390 8.512025 7.063605 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796354 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510812 4.147653 6.837633 4.230595 4.780745 22 C 6.655103 7.280235 1.367515 8.010445 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899981 7.769314 1.475714 9.253538 9.142168 25 C 4.683042 4.173636 7.310930 5.294670 4.836383 26 C 9.123625 9.133865 2.510062 10.488928 10.501121 27 C 8.072789 7.528449 2.483908 9.379336 8.906629 28 C 10.312728 10.122471 3.780505 11.670746 11.502614 29 C 9.391462 8.693896 3.763538 10.679803 10.060442 30 C 10.434111 9.927452 4.269714 11.758908 11.304746 31 C 11.781786 11.146796 5.704916 13.091575 12.513636 32 H 2.751933 3.850045 4.310124 3.981668 4.820215 33 H 4.138134 4.472478 3.618180 5.461288 5.724491 34 H 2.923813 4.160708 4.696627 4.203036 5.158416 35 H 4.565796 3.833885 4.109525 5.587742 4.990367 36 H 3.377833 3.005262 5.356390 4.164634 3.854489 37 H 4.558878 4.630795 4.321853 5.527147 5.584713 38 H 3.997523 2.873333 4.912434 5.045683 4.187603 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411899 4.633993 7.088821 4.058802 5.147535 43 H 7.572323 8.317315 2.212293 8.917389 9.574534 44 H 5.567532 4.712710 8.037164 6.062603 5.266652 45 H 9.261738 9.535062 2.740363 10.627621 10.875138 46 H 7.295605 6.557482 2.672965 8.560006 7.927321 47 H 11.252225 11.157557 4.654904 12.617890 12.535414 48 H 9.716681 8.764533 4.630725 10.951188 10.098785 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793602 8.843800 0.000000 24 C 7.841150 2.537994 9.783001 0.000000 25 C 2.091132 7.715560 5.337629 8.014537 0.000000 26 C 8.966725 3.031831 11.090276 1.400497 9.217618 27 C 7.909710 3.763459 9.720916 1.400251 7.721246 28 C 9.996846 4.411924 12.188685 2.421671 10.036220 29 C 9.057192 4.946489 10.951186 2.421944 8.676100 30 C 10.038575 5.208144 12.127061 2.794186 9.791644 31 C 11.270395 6.619396 13.398724 4.229411 10.871983 32 H 4.832626 4.221261 4.845965 5.693921 5.970421 33 H 3.239213 3.840991 6.110762 4.615228 3.884415 34 H 2.644661 4.517353 5.147157 5.954868 4.136158 35 H 6.343082 4.880192 5.736284 4.917809 6.513314 36 H 6.020094 5.791849 4.338267 6.412944 6.495572 37 H 6.910553 4.657286 5.956001 5.393507 7.551894 38 H 3.705130 5.655940 5.087989 5.587571 3.185210 39 H 4.597529 7.261049 3.369265 7.389145 4.185248 40 H 4.720470 8.515669 2.161347 9.973196 6.024609 41 H 5.585726 9.420153 2.144185 9.811619 5.310987 42 H 1.080328 6.933988 4.875593 8.211522 3.150495 43 H 7.625578 1.079879 9.813999 2.942754 8.520076 44 H 3.135364 8.552925 5.900871 8.604931 1.080400 45 H 9.182655 2.744860 11.344055 2.162149 9.658320 46 H 7.219986 4.025242 8.806456 2.146489 6.912447 47 H 10.897039 5.075217 13.184308 3.404368 10.998769 48 H 9.324501 5.884777 11.092362 3.404938 8.705406 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073797 7.527297 8.390852 33 H 5.755562 4.825426 6.829813 6.063816 6.962693 34 H 7.021083 6.359826 8.228130 7.669770 8.514600 35 H 6.211734 4.761053 7.162926 5.941584 7.047781 36 H 7.669642 6.422045 8.738483 7.660636 8.735779 37 H 6.492809 5.654213 7.607132 6.900852 7.786325 38 H 6.947026 5.176131 7.788336 6.252197 7.487616 39 H 8.782172 6.970307 9.663037 8.043100 9.335707 40 H 11.150587 10.206550 12.381132 11.534268 12.557974 41 H 11.193355 9.448696 12.122113 10.523906 11.818876 42 H 9.268777 8.446153 10.381135 9.651296 10.555605 43 H 2.929749 4.299356 4.258229 5.300110 5.283169 44 H 9.811725 8.161126 10.523029 8.996840 10.151586 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276970 3.312126 0.000000 34 H 9.878840 2.593858 1.778320 0.000000 35 H 8.297129 3.058463 4.282401 4.730457 0.000000 36 H 10.023429 2.492838 4.743555 4.531044 1.775912 37 H 9.105238 2.474572 4.897821 4.856646 1.774434 38 H 8.654484 4.034882 2.571808 3.478964 3.480644 39 H 10.486095 4.305567 4.508527 4.617702 3.518805 40 H 13.917347 4.512083 6.141396 4.678341 6.463617 41 H 12.964223 5.796013 6.571735 6.158343 5.545971 42 H 11.835694 4.756156 3.632464 2.540782 6.741885 43 H 6.623138 5.156666 4.671489 5.291636 5.938293 44 H 11.136716 6.907491 4.774629 5.187816 7.120302 45 H 4.583693 6.828602 6.010740 7.074237 6.644188 46 H 4.597577 5.588901 4.280235 5.824800 3.959107 47 H 2.675653 8.947843 7.744592 9.086285 8.163123 48 H 2.675796 8.059322 6.514422 8.172825 6.186765 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815213 0.000000 39 H 3.149881 4.689413 2.394782 0.000000 40 H 4.973065 6.181347 6.023023 4.948314 0.000000 41 H 4.518757 6.285517 4.734765 2.494155 4.297952 42 H 6.246222 7.042828 4.522377 5.255231 4.316990 43 H 6.830495 5.623957 6.644423 8.318923 9.355305 44 H 7.183229 8.308082 3.709122 4.560063 6.823419 45 H 7.949834 6.655671 7.499258 9.293984 11.201528 46 H 5.630091 5.099274 4.217439 5.943329 9.439514 47 H 9.706601 8.493282 8.834676 10.723928 13.291032 48 H 7.930799 7.348375 6.307407 8.008309 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043181 0.000000 43 H 10.463362 7.604956 0.000000 44 H 5.541745 4.166383 9.360424 0.000000 45 H 11.636931 9.362774 2.295587 10.334137 0.000000 46 H 8.425455 7.825667 4.765780 7.322307 4.294798 47 H 13.175186 11.234737 4.715166 11.495801 2.454999 48 H 10.459437 10.012215 6.316042 8.902922 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272105601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850904412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000452 -0.000003357 -0.000002289 2 9 0.000000362 -0.000002219 -0.000000301 3 9 -0.000000330 0.000001938 0.000000410 4 8 -0.000000280 0.000001623 0.000000694 5 7 -0.000000068 -0.000000877 0.000002931 6 7 0.000000037 -0.000000423 -0.000001440 7 7 -0.000000039 0.000000404 0.000003908 8 7 0.000000417 -0.000000843 0.000005509 9 7 -0.000000487 0.000001848 -0.000000433 10 6 -0.000000002 0.000000106 0.000000180 11 6 0.000000014 -0.000000301 -0.000001797 12 6 0.000000375 -0.000001276 0.000001404 13 6 -0.000000128 0.000000699 0.000000139 14 6 -0.000000254 0.000001095 -0.000003040 15 6 0.000000230 -0.000001176 -0.000001766 16 6 0.000000196 -0.000000528 -0.000000006 17 6 -0.000000368 0.000002384 0.000000581 18 6 0.000000245 -0.000001445 -0.000001710 19 6 -0.000000085 -0.000000163 -0.000000086 20 6 -0.000000481 0.000002757 0.000000640 21 6 0.000000458 -0.000001528 0.000004163 22 6 0.000000538 -0.000003179 -0.000002123 23 6 -0.000000194 0.000001531 0.000000380 24 6 0.000000136 -0.000000811 -0.000001485 25 6 0.000000014 0.000000603 0.000005526 26 6 0.000000235 -0.000001685 -0.000002055 27 6 -0.000000170 0.000000923 -0.000000781 28 6 -0.000000009 -0.000001059 -0.000001718 29 6 -0.000000271 0.000001510 -0.000000408 30 6 -0.000000120 0.000000635 -0.000000997 31 6 -0.000000027 0.000001370 -0.000000810 32 1 0.000000172 -0.000001374 -0.000002059 33 1 0.000000306 -0.000001421 0.000001607 34 1 0.000000383 -0.000002510 0.000001051 35 1 -0.000000412 0.000002119 -0.000002628 36 1 -0.000000351 0.000001675 -0.000002975 37 1 -0.000000180 0.000000678 -0.000004341 38 1 -0.000000268 0.000001779 0.000001856 39 1 -0.000000565 0.000003254 0.000000736 40 1 0.000000212 -0.000001142 -0.000000195 41 1 -0.000000671 0.000004087 0.000000909 42 1 0.000000478 -0.000002751 0.000003618 43 1 0.000000696 -0.000004217 -0.000002250 44 1 -0.000000169 0.000001578 0.000006372 45 1 0.000000457 -0.000003012 -0.000002466 46 1 -0.000000293 0.000001605 -0.000000434 47 1 0.000000292 -0.000001778 -0.000002038 48 1 -0.000000482 0.000002873 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= -2.18D-11 DEPred=-6.18D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00312 0.00348 0.00499 0.00621 Eigenvalues --- 0.00885 0.01006 0.01162 0.01463 0.01531 Eigenvalues --- 0.01751 0.01880 0.01972 0.02101 0.02107 Eigenvalues --- 0.02144 0.02162 0.02175 0.02197 0.02209 Eigenvalues --- 0.02212 0.02222 0.02234 0.02248 0.02258 Eigenvalues --- 0.02273 0.02287 0.02301 0.02329 0.02470 Eigenvalues --- 0.02516 0.02717 0.03075 0.03537 0.03965 Eigenvalues --- 0.04955 0.05153 0.05284 0.05559 0.05614 Eigenvalues --- 0.05702 0.06050 0.06439 0.06535 0.06999 Eigenvalues --- 0.07775 0.08298 0.08497 0.09325 0.12286 Eigenvalues --- 0.14622 0.14900 0.15461 0.15947 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16035 0.16108 0.16185 0.16423 0.17098 Eigenvalues --- 0.17660 0.19409 0.20451 0.21973 0.22223 Eigenvalues --- 0.22856 0.23123 0.23373 0.23958 0.24169 Eigenvalues --- 0.24277 0.24746 0.24837 0.25022 0.25194 Eigenvalues --- 0.25489 0.25884 0.26264 0.26641 0.27539 Eigenvalues --- 0.28502 0.29417 0.29870 0.30739 0.32069 Eigenvalues --- 0.32505 0.32766 0.33890 0.34521 0.34535 Eigenvalues --- 0.34577 0.34654 0.34687 0.34956 0.35109 Eigenvalues --- 0.35448 0.35489 0.35566 0.35614 0.35654 Eigenvalues --- 0.35739 0.35787 0.36050 0.36067 0.36265 Eigenvalues --- 0.36393 0.40509 0.41419 0.42146 0.42618 Eigenvalues --- 0.42867 0.43554 0.44344 0.45959 0.46481 Eigenvalues --- 0.46659 0.46835 0.47539 0.47823 0.47949 Eigenvalues --- 0.48034 0.49223 0.50034 0.50530 0.52062 Eigenvalues --- 0.52552 0.53543 0.55349 0.56466 0.61008 Eigenvalues --- 0.63837 0.65363 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.02316962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80961 0.19039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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-0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.346825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702626 2.596024 2 9 0 -3.549742 -0.996934 1.767323 3 9 0 -6.992067 -0.956239 -1.398039 4 8 0 -0.814857 0.235609 -1.266424 5 7 0 -2.117999 2.018918 0.700423 6 7 0 1.555447 -1.053181 0.250005 7 7 0 -1.848174 2.725558 -0.421917 8 7 0 -3.657558 3.572039 0.624008 9 7 0 8.632066 0.992248 -1.669897 10 6 0 -1.513919 -0.222735 -0.135138 11 6 0 -0.878889 -1.581459 0.288207 12 6 0 -1.366040 0.817225 1.003274 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818768 -2.562047 -0.887496 15 6 0 0.489168 -1.409253 0.897560 16 6 0 -3.943089 -0.804524 0.487827 17 6 0 -3.470892 -0.248757 -1.767168 18 6 0 2.658562 -0.984792 1.075104 19 6 0 -5.286273 -0.986590 0.208975 20 6 0 -4.810129 -0.420900 -2.100110 21 6 0 -3.202413 2.529629 1.300679 22 6 0 2.416980 -1.301268 2.383376 23 6 0 -5.695603 -0.786904 -1.100038 24 6 0 3.953519 -0.574081 0.498793 25 6 0 -2.798466 3.644449 -0.421772 26 6 0 5.151758 -0.726290 1.207628 27 6 0 3.989673 -0.017045 -0.785383 28 6 0 6.357021 -0.323084 0.655864 29 6 0 5.189578 0.387659 -1.348645 30 6 0 6.378886 0.237060 -0.626874 31 6 0 7.624969 0.654441 -1.203886 32 1 0 -1.530682 -1.998300 1.060818 33 1 0 -0.311723 1.081036 1.105874 34 1 0 -1.733452 0.429158 1.952137 35 1 0 -0.159698 -2.178704 -1.667195 36 1 0 -1.814752 -2.714476 -1.309971 37 1 0 -0.436469 -3.527456 -0.547875 38 1 0 -1.011853 1.182606 -1.366718 39 1 0 -2.757870 0.030850 -2.532849 40 1 0 -5.983276 -1.271826 0.986470 41 1 0 -5.164108 -0.275469 -3.113363 42 1 0 -3.611541 2.120406 2.212961 43 1 0 3.101838 -1.308138 3.218278 44 1 0 -2.866365 4.390515 -1.200258 45 1 0 5.152421 -1.174092 2.195115 46 1 0 3.063257 0.096629 -1.335600 47 1 0 7.280158 -0.445702 1.210634 48 1 0 5.209130 0.820629 -2.342304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073537 3.504787 6.083720 2.957509 0.000000 6 N 2.560130 5.326196 8.705484 3.094975 4.809872 7 N 5.960929 4.641665 6.400632 2.825028 1.353436 8 N 7.158793 4.711084 5.976030 4.773515 2.188211 9 N 9.348245 12.812797 15.747510 9.485760 11.056055 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662978 2.939983 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117750 6.399133 2.823204 5.019435 15 C 1.745161 4.152022 7.838615 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734316 3.368677 17 C 6.250858 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246787 9.962525 4.363114 5.654927 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399411 4.108216 2.353794 4.133793 4.587294 21 C 5.942294 3.574219 5.813418 4.189626 1.340555 22 C 1.715644 6.006155 10.146345 5.111536 5.867026 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621476 11.115300 5.148689 6.605122 25 C 7.097828 5.186424 6.301248 4.033402 2.089188 26 C 4.705953 8.723680 12.422353 6.530442 7.787348 27 C 4.968843 8.019929 11.038843 4.835157 6.607300 28 C 6.079921 9.991665 13.521005 7.446016 8.792777 29 C 6.287150 9.380941 12.255651 6.006922 7.762755 30 C 6.759634 10.287496 13.446228 7.222116 8.782584 31 C 8.190717 11.680294 14.706792 8.450443 10.020659 32 H 2.775465 2.361882 6.079359 3.304361 4.075889 33 H 3.335174 3.903875 7.419371 2.568207 2.075246 34 H 3.345016 2.316636 6.387177 3.352672 2.059612 35 H 4.387737 4.968389 6.946088 2.533526 5.201979 36 H 4.787811 3.928088 5.468432 3.115234 5.151569 37 H 3.827761 4.632078 7.092941 3.849695 5.928580 38 H 5.213100 4.584047 6.351268 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328317 3.849142 40 H 6.948558 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821942 3.149638 5.825205 4.845619 2.128084 43 H 2.452565 6.815103 11.105005 6.151114 6.682484 44 H 8.044077 6.188550 6.756353 4.634254 3.130033 45 H 4.439709 8.714472 12.666760 7.041158 8.080125 46 H 4.897778 7.386187 10.110488 3.881219 5.889481 47 H 6.780733 10.858199 14.517652 8.492894 9.729338 48 H 7.108161 9.844308 12.366007 6.147210 8.023771 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695665 12.765272 0.000000 10 C 3.202965 2.981006 4.424002 10.333087 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549777 2.430094 3.603318 10.350778 1.548989 13 C 4.651897 3.361867 4.203085 11.779296 1.536036 14 C 3.034383 5.406959 6.926066 10.127361 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204496 4.387982 12.884825 2.574380 17 C 5.475414 3.645471 4.511213 12.166805 2.548321 18 C 1.379249 6.026478 7.801383 6.864872 4.410784 19 C 6.842167 5.098882 4.858607 14.183305 3.864265 20 C 6.814938 4.635700 4.969185 13.523117 3.842575 21 C 6.047948 2.199929 1.323503 12.298080 3.533849 22 C 2.314100 6.502040 7.984016 7.766373 4.791463 23 C 7.380463 5.253565 5.111394 14.448953 4.328487 24 C 2.458086 6.737579 8.668015 5.389379 5.515269 25 C 6.440153 1.321899 1.355336 11.800383 4.085013 26 C 3.735954 7.973061 9.819383 4.831777 6.818199 27 C 2.840961 6.460219 8.564347 4.832479 5.545688 28 C 4.873693 8.819357 10.745454 3.509287 7.911223 29 C 4.223578 7.473590 9.607468 3.509909 6.839740 30 C 5.069438 8.597624 10.649741 2.595193 7.921464 31 C 6.470616 9.728382 11.796142 1.159968 9.242885 32 H 3.327891 4.961263 5.978552 10.939910 2.140846 33 H 2.962045 2.720161 4.199036 9.365049 2.164533 34 H 3.988915 3.304957 3.917118 10.994552 2.197698 35 H 2.807878 5.334178 7.110252 9.346125 2.829652 36 H 4.068373 5.512143 6.830555 11.090778 2.771192 37 H 3.275115 6.411627 7.883626 10.194361 3.500348 38 H 3.768762 1.993184 4.083152 9.650561 1.934901 39 H 5.246341 3.541896 4.828581 11.462967 2.713067 40 H 7.577765 5.921292 5.385478 15.026328 4.725859 41 H 7.554436 5.219719 5.571441 13.929290 4.711314 42 H 6.373587 3.227732 2.152703 12.894001 3.924780 43 H 3.356631 7.350125 8.731312 7.731071 5.807643 44 H 7.161669 2.101098 2.150310 11.999279 4.923989 45 H 4.091002 8.429973 10.129652 5.633763 7.125675 46 H 2.471780 5.645195 7.815874 5.650268 4.742746 47 H 5.836450 9.800436 11.667047 3.491822 8.899247 48 H 4.855989 7.557922 9.746149 3.492574 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839503 4.492047 17 C 3.566391 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410198 5.889778 4.293176 2.217647 19 C 4.448055 4.387812 2.448925 4.862399 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168098 21 C 4.829587 2.528447 3.456230 6.032830 5.413416 22 C 3.915481 4.550157 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521589 7.020512 5.352433 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171635 26 C 6.159979 6.701185 8.326039 6.588378 4.722533 27 C 5.225216 5.707798 7.007965 5.441376 4.126024 28 C 7.353711 7.814516 9.423602 7.673778 5.972426 29 C 6.586577 6.977977 8.276339 6.709221 5.510733 30 C 7.537883 7.935858 9.402860 7.727169 6.302620 31 C 8.918586 9.259389 10.704543 9.041161 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190734 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714042 3.780127 3.754698 39 H 3.753461 3.880688 2.130288 3.631861 4.938103 40 H 5.161222 5.067868 3.424289 5.643453 6.474513 41 H 5.624891 5.706663 3.422490 5.391187 7.023710 42 H 4.987572 2.864246 3.752470 6.271984 5.568177 43 H 4.950374 5.420825 7.181149 5.813848 3.495997 44 H 6.467617 4.458131 4.880597 7.254557 7.021236 45 H 6.338686 6.919259 8.607017 6.861779 4.846119 46 H 4.581838 5.060460 6.146653 4.726465 3.725670 47 H 8.289201 8.740407 10.414997 8.629813 6.866147 48 H 7.053622 7.377381 8.512026 7.063605 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147673 6.837622 4.230613 4.780768 22 C 6.655098 7.280235 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142172 25 C 4.683044 4.173643 7.310928 5.294672 4.836390 26 C 9.123622 9.133867 2.510062 10.488926 10.501123 27 C 8.072788 7.528454 2.483908 9.379336 8.906634 28 C 10.312725 10.122474 3.780505 11.670744 11.502618 29 C 9.391461 8.693901 3.763538 10.679803 10.060448 30 C 10.434109 9.927457 4.269714 11.758907 11.304751 31 C 11.781784 11.146801 5.704916 13.091575 12.513642 32 H 2.751932 3.850041 4.310124 3.981666 4.820211 33 H 4.138133 4.472479 3.618174 5.461287 5.724492 34 H 2.923810 4.160708 4.696620 4.203033 5.158415 35 H 4.565801 3.833888 4.109527 5.587748 4.990371 36 H 3.377842 3.005262 5.356391 4.164643 3.854491 37 H 4.558884 4.630796 4.321853 5.527154 5.584714 38 H 3.997521 2.873331 4.912439 5.045680 4.187600 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411924 4.634020 7.088806 4.058831 5.147565 43 H 7.572317 8.317315 2.212293 8.917383 9.574533 44 H 5.567531 4.712715 8.037165 6.062602 5.266656 45 H 9.261734 9.535064 2.740363 10.627617 10.875140 46 H 7.295605 6.557487 2.672965 8.560007 7.927327 47 H 11.252221 11.157560 4.654904 12.617887 12.535417 48 H 9.716681 8.764539 4.630725 10.951190 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793623 8.843797 0.000000 24 C 7.841136 2.537994 9.783001 0.000000 25 C 2.091132 7.715559 5.337634 8.014533 0.000000 26 C 8.966707 3.031830 11.090276 1.400496 9.217611 27 C 7.909697 3.763460 9.720919 1.400251 7.721242 28 C 9.996826 4.411924 12.188686 2.421671 10.036212 29 C 9.057177 4.946490 10.951190 2.421943 8.676094 30 C 10.038557 5.208144 12.127063 2.794187 9.791637 31 C 11.270376 6.619396 13.398727 4.229412 10.871975 32 H 4.832635 4.221261 4.845962 5.693921 5.970424 33 H 3.239207 3.840989 6.110762 4.615219 3.884415 34 H 2.644659 4.517347 5.147156 5.954859 4.136157 35 H 6.343090 4.880193 5.736290 4.917811 6.513316 36 H 6.020111 5.791849 4.338273 6.412945 6.495577 37 H 6.910563 4.657286 5.956006 5.393509 7.551898 38 H 3.705136 5.655947 5.087986 5.587576 3.185213 39 H 4.597548 7.261052 3.369265 7.389150 4.185259 40 H 4.720485 8.515662 2.161347 9.973193 6.024609 41 H 5.585749 9.420154 2.144185 9.811624 5.310997 42 H 1.080328 6.933972 4.875625 8.211503 3.150495 43 H 7.625564 1.079879 9.813995 2.942754 8.520074 44 H 3.135364 8.552927 5.900872 8.604930 1.080400 45 H 9.182636 2.744859 11.344054 2.162149 9.658314 46 H 7.219977 4.025242 8.806460 2.146489 6.912445 47 H 10.897017 5.075216 13.184308 3.404368 10.998761 48 H 9.324487 5.884777 11.092367 3.404938 8.705401 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148832 8.073797 7.527297 8.390852 33 H 5.755554 4.825416 6.829803 6.063806 6.962683 34 H 7.021073 6.359817 8.228120 7.669761 8.514589 35 H 6.211736 4.761054 7.162929 5.941585 7.047784 36 H 7.669644 6.422046 8.738486 7.660638 8.735782 37 H 6.492811 5.654213 7.607135 6.900852 7.786327 38 H 6.947031 5.176136 7.788341 6.252201 7.487620 39 H 8.782177 6.970313 9.663043 8.043108 9.335715 40 H 11.150582 10.206549 12.381128 11.534267 12.557972 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268753 8.446137 10.381109 9.651277 10.555581 43 H 2.929749 4.299357 4.258228 5.300110 5.283169 44 H 9.811723 8.161126 10.523025 8.996838 10.151582 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312129 0.000000 34 H 9.878830 2.593861 1.778320 0.000000 35 H 8.297132 3.058463 4.282397 4.730455 0.000000 36 H 10.023431 2.492838 4.743554 4.531047 1.775912 37 H 9.105240 2.474573 4.897820 4.856647 1.774434 38 H 8.654488 4.034882 2.571811 3.478964 3.480641 39 H 10.486102 4.305564 4.508528 4.617702 3.518805 40 H 13.917344 4.512082 6.141395 4.678339 6.463624 41 H 12.964232 5.796009 6.571736 6.158343 5.545974 42 H 11.835669 4.756170 3.632456 2.540781 6.741897 43 H 6.623138 5.156665 4.671488 5.291630 5.938295 44 H 11.136712 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828602 6.010732 7.074227 6.644192 46 H 4.597578 5.588901 4.280226 5.824792 3.959107 47 H 2.675653 8.947843 7.744582 9.086274 8.163127 48 H 2.675796 8.059321 6.514411 8.172816 6.186766 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149876 4.689411 2.394781 0.000000 40 H 4.973075 6.181355 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734762 2.494155 4.297952 42 H 6.246245 7.042844 4.522383 5.255255 4.317017 43 H 6.830496 5.623957 6.644430 8.318926 9.355297 44 H 7.183232 8.308085 3.709124 4.560071 6.823416 45 H 7.949836 6.655675 7.499263 9.293989 11.201522 46 H 5.630092 5.099273 4.217444 5.943336 9.439514 47 H 9.706604 8.493285 8.834680 10.723934 13.291027 48 H 7.930800 7.348375 6.307411 8.008318 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043211 0.000000 43 H 10.463362 7.604936 0.000000 44 H 5.541751 4.166382 9.360425 0.000000 45 H 11.636934 9.362749 2.295586 10.334134 0.000000 46 H 8.425463 7.825656 4.765780 7.322308 4.294798 47 H 13.175192 11.234709 4.715165 11.495796 2.454999 48 H 10.459447 10.012198 6.316042 8.902920 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0270559941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849359150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1513 417. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003344 -0.000002254 2 9 0.000000351 -0.000002200 -0.000000393 3 9 -0.000000355 0.000001933 0.000000414 4 8 -0.000000265 0.000001605 0.000000603 5 7 0.000000209 -0.000000886 0.000003228 6 7 -0.000000098 -0.000000441 -0.000001561 7 7 0.000000037 0.000000585 0.000004256 8 7 0.000000102 -0.000000737 0.000005419 9 7 -0.000000397 0.000001863 -0.000000479 10 6 -0.000000073 0.000000159 0.000000212 11 6 0.000000037 -0.000000385 -0.000001699 12 6 0.000000238 -0.000001201 0.000001491 13 6 -0.000000182 0.000000621 0.000000135 14 6 -0.000000256 0.000001148 -0.000002990 15 6 0.000000244 -0.000001155 -0.000001856 16 6 0.000000123 -0.000000540 -0.000000147 17 6 -0.000000277 0.000002319 0.000000706 18 6 0.000000122 -0.000001488 -0.000001758 19 6 0.000000090 -0.000000176 0.000000057 20 6 -0.000000475 0.000002784 0.000000609 21 6 0.000000528 -0.000001796 0.000003996 22 6 0.000000511 -0.000003177 -0.000001977 23 6 -0.000000258 0.000001511 0.000000366 24 6 0.000000150 -0.000000757 -0.000001508 25 6 -0.000000016 0.000000668 0.000005288 26 6 0.000000336 -0.000001721 -0.000001912 27 6 -0.000000177 0.000000918 -0.000000852 28 6 0.000000133 -0.000001060 -0.000001687 29 6 -0.000000309 0.000001569 -0.000000508 30 6 -0.000000178 0.000000585 -0.000000937 31 6 -0.000000085 0.000001369 -0.000000778 32 1 0.000000215 -0.000001354 -0.000002135 33 1 0.000000256 -0.000001453 0.000001573 34 1 0.000000465 -0.000002466 0.000000996 35 1 -0.000000416 0.000002102 -0.000002640 36 1 -0.000000338 0.000001690 -0.000002969 37 1 -0.000000199 0.000000677 -0.000004320 38 1 -0.000000242 0.000001729 0.000001827 39 1 -0.000000563 0.000003293 0.000000757 40 1 0.000000181 -0.000001155 -0.000000213 41 1 -0.000000695 0.000004100 0.000000870 42 1 0.000000509 -0.000002781 0.000003594 43 1 0.000000691 -0.000004237 -0.000002240 44 1 -0.000000149 0.000001593 0.000006376 45 1 0.000000449 -0.000002994 -0.000002515 46 1 -0.000000289 0.000001612 -0.000000413 47 1 0.000000264 -0.000001783 -0.000002057 48 1 -0.000000485 0.000002853 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000060 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= -2.27D-11 DEPred=-9.35D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00298 0.00316 0.00524 0.00620 Eigenvalues --- 0.00900 0.00987 0.01225 0.01476 0.01521 Eigenvalues --- 0.01740 0.01877 0.01965 0.02099 0.02107 Eigenvalues --- 0.02150 0.02163 0.02183 0.02196 0.02208 Eigenvalues --- 0.02212 0.02219 0.02233 0.02247 0.02257 Eigenvalues --- 0.02275 0.02287 0.02299 0.02329 0.02484 Eigenvalues --- 0.02524 0.02721 0.03020 0.03546 0.03953 Eigenvalues --- 0.04955 0.05285 0.05342 0.05578 0.05614 Eigenvalues --- 0.05711 0.06039 0.06457 0.06537 0.07012 Eigenvalues --- 0.07758 0.08306 0.08510 0.09318 0.12352 Eigenvalues --- 0.14536 0.15221 0.15470 0.15943 0.15987 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16029 0.16098 0.16186 0.16453 0.17080 Eigenvalues --- 0.17592 0.19766 0.20817 0.21975 0.22211 Eigenvalues --- 0.22839 0.23073 0.23296 0.23959 0.24020 Eigenvalues --- 0.24258 0.24698 0.24853 0.25019 0.25278 Eigenvalues --- 0.25577 0.25871 0.26372 0.26592 0.27586 Eigenvalues --- 0.28680 0.29415 0.29911 0.30732 0.32061 Eigenvalues --- 0.32564 0.32779 0.34146 0.34519 0.34534 Eigenvalues --- 0.34635 0.34669 0.34779 0.34965 0.35074 Eigenvalues --- 0.35440 0.35489 0.35567 0.35617 0.35648 Eigenvalues --- 0.35731 0.35796 0.36047 0.36069 0.36239 Eigenvalues --- 0.36595 0.40510 0.41513 0.42111 0.42644 Eigenvalues --- 0.42938 0.43561 0.44291 0.45943 0.46510 Eigenvalues --- 0.46728 0.46903 0.47543 0.47838 0.47913 Eigenvalues --- 0.47991 0.49350 0.49874 0.50443 0.52038 Eigenvalues --- 0.52518 0.53544 0.55412 0.56471 0.61259 Eigenvalues --- 0.64338 0.65887 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.47969920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83644893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 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-0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.240925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762561 -1.702607 2.596038 2 9 0 -3.549748 -0.996940 1.767321 3 9 0 -6.992056 -0.956246 -1.398060 4 8 0 -0.814849 0.235617 -1.266406 5 7 0 -2.118007 2.018924 0.700431 6 7 0 1.555449 -1.053175 0.250012 7 7 0 -1.848162 2.725573 -0.421897 8 7 0 -3.657597 3.572013 0.623972 9 7 0 8.632068 0.992228 -1.669919 10 6 0 -1.513918 -0.222728 -0.135125 11 6 0 -0.878887 -1.581451 0.288225 12 6 0 -1.366048 0.817233 1.003288 13 6 0 -2.998716 -0.432968 -0.467661 14 6 0 -0.818768 -2.562043 -0.887474 15 6 0 0.489172 -1.409242 0.897573 16 6 0 -3.943090 -0.804528 0.487824 17 6 0 -3.470881 -0.248751 -1.767166 18 6 0 2.658567 -0.984786 1.075107 19 6 0 -5.286271 -0.986597 0.208964 20 6 0 -4.810116 -0.420896 -2.100117 21 6 0 -3.202453 2.529609 1.300653 22 6 0 2.416989 -1.301255 2.383382 23 6 0 -5.695594 -0.786908 -1.100051 24 6 0 3.953524 -0.574080 0.498790 25 6 0 -2.798473 3.644445 -0.421780 26 6 0 5.151768 -0.726324 1.207609 27 6 0 3.989670 -0.017016 -0.785373 28 6 0 6.357031 -0.323123 0.655839 29 6 0 5.189574 0.387683 -1.348640 30 6 0 6.378888 0.237050 -0.626887 31 6 0 7.624970 0.654425 -1.203904 32 1 0 -1.530679 -1.998288 1.060838 33 1 0 -0.311733 1.081046 1.105895 34 1 0 -1.733466 0.429165 1.952149 35 1 0 -0.159698 -2.178704 -1.667176 36 1 0 -1.814752 -2.714473 -1.309946 37 1 0 -0.436469 -3.527451 -0.547849 38 1 0 -1.011841 1.182615 -1.366700 39 1 0 -2.757856 0.030862 -2.532842 40 1 0 -5.983277 -1.271838 0.986453 41 1 0 -5.164090 -0.275463 -3.113371 42 1 0 -3.611601 2.120374 2.212921 43 1 0 3.101851 -1.308121 3.218281 44 1 0 -2.866362 4.390513 -1.200264 45 1 0 5.152435 -1.174149 2.195085 46 1 0 3.063249 0.096684 -1.335576 47 1 0 7.280172 -0.445768 1.210595 48 1 0 5.209121 0.820675 -2.342289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447556 0.000000 3 F 8.754654 4.676620 0.000000 4 O 4.600371 4.266424 6.292516 0.000000 5 N 5.073539 3.504793 6.083721 2.957508 0.000000 6 N 2.560131 5.326202 8.705480 3.094967 4.809880 7 N 5.960922 4.641679 6.400652 2.825034 1.353436 8 N 7.158803 4.711074 5.975982 4.773499 2.188211 9 N 9.348243 12.812808 15.747499 9.485754 11.056075 10 C 3.851189 2.891939 5.669485 1.406618 2.467404 11 C 2.834614 3.108518 6.372227 2.392219 3.829887 12 C 3.662980 2.939986 6.368961 2.406992 1.449561 13 C 5.014523 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117735 6.399122 2.823208 5.019435 15 C 1.745161 4.152027 7.838617 3.014770 4.311447 16 C 5.233953 1.352351 3.588283 3.734316 3.368681 17 C 6.250863 3.613670 3.610466 2.745883 3.614090 18 C 2.534430 6.246798 9.962525 4.363105 5.654938 19 C 6.542108 2.333259 2.343746 4.864580 4.394610 20 C 7.399418 4.108215 2.353794 4.133792 4.587291 21 C 5.942307 3.574205 5.813375 4.189612 1.340555 22 C 1.715644 6.006171 10.146352 5.111527 5.867035 23 C 7.497156 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621487 11.115296 5.148680 6.605136 25 C 7.097828 5.186428 6.301240 4.033394 2.089188 26 C 4.705954 8.723697 12.422352 6.530436 7.787378 27 C 4.968841 8.019933 11.038834 4.835144 6.607298 28 C 6.079921 9.991681 13.521001 7.446011 8.792807 29 C 6.287149 9.380946 12.255640 6.006911 7.762756 30 C 6.759633 10.287506 13.446220 7.222108 8.782601 31 C 8.190715 11.680305 14.706782 8.450436 10.020677 32 H 2.775467 2.361876 6.079365 3.304361 4.075885 33 H 3.335170 3.903877 7.419372 2.568207 2.075246 34 H 3.345026 2.316640 6.387177 3.352673 2.059613 35 H 4.387736 4.968377 6.946074 2.533531 5.201982 36 H 4.787811 3.928067 5.468419 3.115242 5.151566 37 H 3.827761 4.632063 7.092932 3.849698 5.928579 38 H 5.213089 4.584051 6.351274 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849136 40 H 6.948573 2.570484 2.608282 5.836133 5.084412 41 H 8.352202 5.191126 2.597541 4.752723 5.393321 42 H 5.821964 3.149608 5.825139 4.845601 2.128084 43 H 2.452566 6.815122 11.105016 6.151104 6.682493 44 H 8.044073 6.188557 6.756354 4.634247 3.130034 45 H 4.439710 8.714493 12.666761 7.041154 8.080164 46 H 4.897775 7.386184 10.110476 3.881202 5.889461 47 H 6.780734 10.858219 14.517651 8.492891 9.729376 48 H 7.108159 9.844309 12.365992 6.147198 8.023762 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979116 2.254853 0.000000 9 N 7.612381 10.695666 12.765309 0.000000 10 C 3.202965 2.981013 4.423986 10.333090 0.000000 11 C 2.491289 4.471490 5.864482 10.045716 1.558402 12 C 3.549788 2.430093 3.603317 10.350797 1.548989 13 C 4.651895 3.361882 4.203054 11.779293 1.536036 14 C 3.034380 5.406968 6.926043 10.127357 2.553754 15 C 1.297330 4.929587 6.487176 8.869376 2.546890 16 C 5.509292 4.204514 4.387956 12.884827 2.574380 17 C 5.475408 3.645486 4.511168 12.166793 2.548321 18 C 1.379249 6.026474 7.801402 6.864872 4.410785 19 C 6.842167 5.098901 4.858574 14.183304 3.864265 20 C 6.814932 4.635716 4.969134 13.523103 3.842576 21 C 6.047960 2.199929 1.323503 12.298119 3.533832 22 C 2.314101 6.502034 7.984038 7.766371 4.791464 23 C 7.380460 5.253585 5.111348 14.448944 4.328487 24 C 2.458086 6.737576 8.668040 5.389378 5.515271 25 C 6.440153 1.321899 1.355337 11.800397 4.085006 26 C 3.735952 7.973073 9.819432 4.831777 6.818204 27 C 2.840965 6.460201 8.564350 4.832479 5.545685 28 C 4.873691 8.819368 10.745505 3.509287 7.911229 29 C 4.223580 7.473574 9.607476 3.509909 6.839738 30 C 5.069438 8.597623 10.649773 2.595193 7.921465 31 C 6.470616 9.728382 11.796177 1.159968 9.242887 32 H 3.327891 4.961266 5.978536 10.939910 2.140846 33 H 2.962060 2.720153 4.199045 9.365073 2.164534 34 H 3.988930 3.304957 3.917120 10.994576 2.197699 35 H 2.807874 5.334188 7.110232 9.346121 2.829652 36 H 4.068370 5.512155 6.830522 11.090774 2.771192 37 H 3.275112 6.411634 7.883605 10.194356 3.500348 38 H 3.768752 1.993189 4.083139 9.650553 1.934902 39 H 5.246333 3.541906 4.828536 11.462951 2.713068 40 H 7.577767 5.921312 5.385451 15.026331 4.725859 41 H 7.554428 5.219734 5.571385 13.929270 4.711315 42 H 6.373604 3.227731 2.152703 12.894053 3.924757 43 H 3.356632 7.350117 8.731339 7.731067 5.807644 44 H 7.161666 2.101098 2.150310 11.999284 4.923984 45 H 4.090997 8.429994 10.129715 5.633763 7.125682 46 H 2.471786 5.645159 7.815850 5.650269 4.742738 47 H 5.836448 9.800455 11.667112 3.491821 8.899255 48 H 4.855993 7.557896 9.746141 3.492575 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910755 3.075935 0.000000 15 C 1.507496 2.900035 3.870702 2.495206 0.000000 16 C 3.167458 3.088196 1.393861 3.839491 4.492050 17 C 3.566392 3.638964 1.394844 3.627517 4.912188 18 C 3.672706 4.410211 5.889778 4.293172 2.217647 19 C 4.448053 4.387813 2.448925 4.862385 5.831685 20 C 4.744010 4.798509 2.438489 4.688909 6.168097 21 C 4.829574 2.528447 3.456198 6.032809 5.413420 22 C 3.915481 4.550167 6.181604 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194201 6.529099 24 C 4.940781 5.521604 7.020511 5.352429 3.585841 25 C 5.612388 3.475024 4.082585 6.531202 6.171633 26 C 6.159976 6.701212 8.326042 6.588364 4.722531 27 C 5.225219 5.707802 7.007959 5.441384 4.126026 28 C 7.353709 7.814543 9.423604 7.673765 5.972425 29 C 6.586579 6.977984 8.276333 6.709228 5.510735 30 C 7.537882 7.935876 9.402858 7.727166 6.302620 31 C 8.918586 9.259407 10.704541 9.041157 7.719751 32 H 1.093397 2.820916 2.634704 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183624 2.624191 34 H 2.746184 1.089004 2.863496 4.224626 3.071154 35 H 2.167379 4.190739 3.542097 1.090530 2.755185 36 H 2.171114 4.245626 2.704900 1.092567 3.447440 37 H 2.163717 4.705998 4.018378 1.092479 2.726328 38 H 3.224362 2.424007 2.714047 3.780132 3.754690 39 H 3.753464 3.880686 2.130288 3.631866 4.938101 40 H 5.161220 5.067870 3.424289 5.643438 6.474518 41 H 5.624893 5.706662 3.422490 5.391186 7.023709 42 H 4.987554 2.864244 3.752426 6.271953 5.568183 43 H 4.950375 5.420834 7.181154 5.813846 3.495998 44 H 6.467612 4.458130 4.880594 7.254552 7.021231 45 H 6.338679 6.919292 8.607022 6.861756 4.846115 46 H 4.581844 5.060449 6.146643 4.726487 3.725673 47 H 8.289197 8.740439 10.415001 8.629795 6.866145 48 H 7.053627 7.377381 8.512018 7.063620 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796352 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135186 2.424581 0.000000 21 C 3.510799 4.147632 6.837646 4.230578 4.780722 22 C 6.655109 7.280235 1.367515 8.010451 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899983 7.769310 1.475714 9.253539 9.142164 25 C 4.683043 4.173628 7.310933 5.294670 4.836375 26 C 9.123631 9.133862 2.510062 10.488932 10.501117 27 C 8.072786 7.528442 2.483908 9.379333 8.906622 28 C 10.312733 10.122467 3.780505 11.670749 11.502610 29 C 9.391460 8.693888 3.763538 10.679799 10.060433 30 C 10.434112 9.927446 4.269714 11.758908 11.304739 31 C 11.781787 11.146789 5.704916 13.091574 12.513628 32 H 2.751933 3.850048 4.310124 3.981669 4.820219 33 H 4.138134 4.472478 3.618189 5.461288 5.724491 34 H 2.923813 4.160707 4.696639 4.203035 5.158414 35 H 4.565789 3.833881 4.109523 5.587734 4.990362 36 H 3.377823 3.005262 5.356387 4.164623 3.854487 37 H 4.558872 4.630796 4.321849 5.527141 5.584712 38 H 3.997526 2.873335 4.912428 5.045686 4.187606 39 H 3.350683 1.082981 6.586841 3.865955 2.145485 40 H 2.151599 3.865393 8.647065 1.082437 3.409887 41 H 3.839187 2.163316 8.901710 3.399786 1.083112 42 H 3.411876 4.633966 7.088840 4.058773 5.147503 43 H 7.572330 8.317316 2.212293 8.917396 9.574536 44 H 5.567535 4.712705 8.037164 6.062607 5.266648 45 H 9.261745 9.535060 2.740362 10.627627 10.875136 46 H 7.295598 6.557472 2.672964 8.559999 7.927312 47 H 11.252232 11.157554 4.654904 12.617895 12.535410 48 H 9.716676 8.764524 4.630725 10.951182 10.098775 21 22 23 24 25 21 C 0.000000 22 C 6.886650 0.000000 23 C 4.793581 8.843804 0.000000 24 C 7.841165 2.537993 9.782999 0.000000 25 C 2.091132 7.715563 5.337626 8.014541 0.000000 26 C 8.966759 3.031832 11.090276 1.400497 9.217638 27 C 7.909705 3.763457 9.720911 1.400251 7.721229 28 C 9.996879 4.411925 12.188684 2.421671 10.036240 29 C 9.057192 4.946487 10.951180 2.421943 8.676086 30 C 10.038592 5.208143 12.127057 2.794186 9.791648 31 C 11.270413 6.619394 13.398719 4.229411 10.871987 32 H 4.832617 4.221262 4.845968 5.693921 5.970418 33 H 3.239217 3.840996 6.110762 4.615239 3.884415 34 H 2.644662 4.517365 5.147156 5.954881 4.136158 35 H 6.343073 4.880190 5.736277 4.917807 6.513310 36 H 6.020079 5.791847 4.338260 6.412941 6.495567 37 H 6.910543 4.657283 5.955997 5.393504 7.551890 38 H 3.705124 5.655935 5.087992 5.587565 3.185205 39 H 4.597509 7.261048 3.369265 7.389139 4.185238 40 H 4.720456 8.515676 2.161347 9.973199 6.024611 41 H 5.585701 9.420154 2.144185 9.811613 5.310978 42 H 1.080328 6.934010 4.875561 8.211543 3.150495 43 H 7.625596 1.079879 9.814005 2.942752 8.520081 44 H 3.135364 8.552926 5.900872 8.604930 1.080400 45 H 9.182701 2.744864 11.344057 2.162148 9.658352 46 H 7.219962 4.025238 8.806449 2.146489 6.912410 47 H 10.897083 5.075219 13.184308 3.404368 10.998799 48 H 9.324487 5.884774 11.092353 3.404938 8.705377 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804008 6.148836 8.073795 7.527299 8.390852 33 H 5.755586 4.825422 6.829835 6.063816 6.962706 34 H 7.021107 6.359826 8.228153 7.669773 8.514612 35 H 6.211720 4.761064 7.162914 5.941592 7.047779 36 H 7.669630 6.422053 8.738473 7.660644 8.735777 37 H 6.492791 5.654226 7.607117 6.900863 7.786322 38 H 6.947027 5.176115 7.788337 6.252183 7.487610 39 H 8.782167 6.970298 9.663031 8.043090 9.335699 40 H 11.150593 10.206548 12.381138 11.534266 12.557976 41 H 11.193349 9.448687 12.122105 10.523896 11.818867 42 H 9.268818 8.446155 10.381176 9.651301 10.555629 43 H 2.929753 4.299351 4.258230 5.300105 5.283166 44 H 9.811742 8.161105 10.523044 8.996820 10.151585 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276982 3.312123 0.000000 34 H 9.878853 2.593855 1.778320 0.000000 35 H 8.297127 3.058463 4.282406 4.730458 0.000000 36 H 10.023427 2.492837 4.743556 4.531042 1.775913 37 H 9.105235 2.474572 4.897823 4.856645 1.774434 38 H 8.654479 4.034882 2.571807 3.478963 3.480646 39 H 10.486086 4.305572 4.508526 4.617701 3.518804 40 H 13.917348 4.512084 6.141397 4.678341 6.463608 41 H 12.964213 5.796018 6.571734 6.158342 5.545966 42 H 11.835719 4.756144 3.632470 2.540784 6.741873 43 H 6.623135 5.156667 4.671493 5.291648 5.938291 44 H 11.136715 6.907489 4.774628 5.187817 7.120298 45 H 4.583693 6.828596 6.010771 7.074268 6.644167 46 H 4.597578 5.588906 4.280216 5.824788 3.959133 47 H 2.675653 8.947840 7.744620 9.086313 8.163107 48 H 2.675797 8.059326 6.514414 8.172821 6.186782 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815215 0.000000 39 H 3.149887 4.689417 2.394784 0.000000 40 H 4.973053 6.181339 6.023026 4.948314 0.000000 41 H 4.518758 6.285517 4.734767 2.494155 4.297952 42 H 6.246200 7.042815 4.522369 5.255207 4.316964 43 H 6.830494 5.623954 6.644417 8.318921 9.355315 44 H 7.183227 8.308080 3.709119 4.560054 6.823425 45 H 7.949814 6.655641 7.499263 9.293979 11.201537 46 H 5.630111 5.099303 4.217413 5.943319 9.439508 47 H 9.706586 8.493259 8.834680 10.723922 13.291040 48 H 7.930814 7.348395 6.307389 8.008298 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043148 0.000000 43 H 10.463363 7.604983 0.000000 44 H 5.541739 4.166383 9.360424 0.000000 45 H 11.636925 9.362827 2.295599 10.334165 0.000000 46 H 8.425446 7.825648 4.765772 7.322265 4.294798 47 H 13.175179 11.234789 4.715170 11.495826 2.455000 48 H 10.459426 10.012208 6.316035 8.902887 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627301 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 3103.0274500233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853298638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2445 948. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000404 -0.000003377 -0.000002299 2 9 0.000000346 -0.000002227 -0.000000246 3 9 -0.000000369 0.000001942 0.000000391 4 8 -0.000000302 0.000001650 0.000000669 5 7 -0.000000197 -0.000000849 0.000002882 6 7 0.000000038 -0.000000456 -0.000001349 7 7 -0.000000056 0.000000378 0.000003777 8 7 0.000000489 -0.000000869 0.000005482 9 7 -0.000000564 0.000001817 -0.000000403 10 6 0.000000020 0.000000068 0.000000254 11 6 0.000000002 -0.000000237 -0.000001841 12 6 0.000000434 -0.000001360 0.000001336 13 6 -0.000000121 0.000000715 0.000000177 14 6 -0.000000251 0.000001068 -0.000003049 15 6 0.000000265 -0.000001161 -0.000001784 16 6 0.000000296 -0.000000508 0.000000017 17 6 -0.000000441 0.000002422 0.000000496 18 6 0.000000340 -0.000001390 -0.000001679 19 6 -0.000000275 -0.000000166 -0.000000235 20 6 -0.000000471 0.000002745 0.000000644 21 6 0.000000502 -0.000001462 0.000004217 22 6 0.000000559 -0.000003182 -0.000002187 23 6 -0.000000078 0.000001518 0.000000495 24 6 0.000000126 -0.000000844 -0.000001478 25 6 0.000000029 0.000000576 0.000005628 26 6 0.000000173 -0.000001639 -0.000002125 27 6 -0.000000188 0.000000885 -0.000000716 28 6 -0.000000093 -0.000001054 -0.000001722 29 6 -0.000000225 0.000001471 -0.000000366 30 6 -0.000000147 0.000000635 -0.000000999 31 6 0.000000109 0.000001426 -0.000000866 32 1 0.000000181 -0.000001406 -0.000002030 33 1 0.000000317 -0.000001404 0.000001605 34 1 0.000000362 -0.000002519 0.000001060 35 1 -0.000000417 0.000002121 -0.000002614 36 1 -0.000000361 0.000001662 -0.000002981 37 1 -0.000000168 0.000000669 -0.000004357 38 1 -0.000000258 0.000001806 0.000001866 39 1 -0.000000546 0.000003267 0.000000736 40 1 0.000000251 -0.000001147 -0.000000182 41 1 -0.000000665 0.000004091 0.000000927 42 1 0.000000437 -0.000002741 0.000003639 43 1 0.000000693 -0.000004211 -0.000002261 44 1 -0.000000180 0.000001582 0.000006382 45 1 0.000000459 -0.000002996 -0.000002431 46 1 -0.000000296 0.000001586 -0.000000454 47 1 0.000000309 -0.000001757 -0.000002020 48 1 -0.000000474 0.000002862 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000070 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= 7.73D-11 DEPred=-2.24D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00312 0.00363 0.00519 0.00616 Eigenvalues --- 0.00895 0.00994 0.01205 0.01484 0.01523 Eigenvalues --- 0.01742 0.01877 0.01971 0.02099 0.02106 Eigenvalues --- 0.02149 0.02163 0.02181 0.02197 0.02209 Eigenvalues --- 0.02213 0.02221 0.02233 0.02246 0.02257 Eigenvalues --- 0.02274 0.02287 0.02301 0.02328 0.02477 Eigenvalues --- 0.02520 0.02717 0.03044 0.03520 0.03962 Eigenvalues --- 0.04968 0.05287 0.05335 0.05573 0.05614 Eigenvalues --- 0.05709 0.06033 0.06491 0.06535 0.06973 Eigenvalues --- 0.07785 0.08310 0.08498 0.09317 0.12336 Eigenvalues --- 0.14618 0.15214 0.15485 0.15963 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16034 0.16110 0.16201 0.16444 0.17101 Eigenvalues --- 0.17608 0.19721 0.20542 0.21992 0.22191 Eigenvalues --- 0.22866 0.23104 0.23323 0.23981 0.24100 Eigenvalues --- 0.24252 0.24737 0.24855 0.25025 0.25250 Eigenvalues --- 0.25650 0.25863 0.26386 0.26644 0.27565 Eigenvalues --- 0.28646 0.29354 0.29926 0.30830 0.32081 Eigenvalues --- 0.32516 0.32917 0.33993 0.34519 0.34534 Eigenvalues --- 0.34640 0.34672 0.34754 0.34950 0.35113 Eigenvalues --- 0.35452 0.35489 0.35571 0.35630 0.35657 Eigenvalues --- 0.35743 0.35811 0.36051 0.36076 0.36244 Eigenvalues --- 0.36487 0.40513 0.41508 0.42136 0.42650 Eigenvalues --- 0.42982 0.43556 0.44375 0.46009 0.46537 Eigenvalues --- 0.46629 0.46828 0.47577 0.47819 0.47942 Eigenvalues --- 0.48061 0.49389 0.50036 0.50465 0.52114 Eigenvalues --- 0.52598 0.53549 0.55420 0.56462 0.61232 Eigenvalues --- 0.64356 0.65601 1.29107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.18116680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82159587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 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0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000023 0.000004 NO Predicted change in Energy=-2.696457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702624 2.596025 2 9 0 -3.549740 -0.996930 1.767325 3 9 0 -6.992068 -0.956242 -1.398035 4 8 0 -0.814857 0.235608 -1.266426 5 7 0 -2.117999 2.018919 0.700419 6 7 0 1.555447 -1.053180 0.250005 7 7 0 -1.848178 2.725556 -0.421922 8 7 0 -3.657558 3.572040 0.624007 9 7 0 8.632068 0.992246 -1.669894 10 6 0 -1.513919 -0.222735 -0.135140 11 6 0 -0.878888 -1.581459 0.288206 12 6 0 -1.366039 0.817226 1.003271 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818767 -2.562047 -0.887496 15 6 0 0.489168 -1.409252 0.897560 16 6 0 -3.943089 -0.804523 0.487829 17 6 0 -3.470893 -0.248760 -1.767168 18 6 0 2.658562 -0.984791 1.075104 19 6 0 -5.286273 -0.986589 0.208978 20 6 0 -4.810131 -0.420904 -2.100109 21 6 0 -3.202411 2.529631 1.300679 22 6 0 2.416979 -1.301266 2.383377 23 6 0 -5.695604 -0.786906 -1.100035 24 6 0 3.953520 -0.574081 0.498794 25 6 0 -2.798470 3.644448 -0.421776 26 6 0 5.151759 -0.726301 1.207625 27 6 0 3.989672 -0.017034 -0.785377 28 6 0 6.357023 -0.323096 0.655861 29 6 0 5.189577 0.387670 -1.348639 30 6 0 6.378887 0.237060 -0.626872 31 6 0 7.624970 0.654440 -1.203884 32 1 0 -1.530682 -1.998299 1.060817 33 1 0 -0.311722 1.081038 1.105869 34 1 0 -1.733450 0.429160 1.952135 35 1 0 -0.159695 -2.178704 -1.667195 36 1 0 -1.814750 -2.714477 -1.309971 37 1 0 -0.436467 -3.527456 -0.547874 38 1 0 -1.011857 1.182604 -1.366723 39 1 0 -2.757872 0.030846 -2.532850 40 1 0 -5.983275 -1.271824 0.986474 41 1 0 -5.164110 -0.275475 -3.113362 42 1 0 -3.611536 2.120410 2.212962 43 1 0 3.101838 -1.308135 3.218279 44 1 0 -2.866372 4.390512 -1.200263 45 1 0 5.152422 -1.174112 2.195108 46 1 0 3.063255 0.096649 -1.335591 47 1 0 7.280160 -0.445723 1.210628 48 1 0 5.209129 0.820648 -2.342294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073537 3.504785 6.083719 2.957508 0.000000 6 N 2.560130 5.326195 8.705484 3.094976 4.809872 7 N 5.960930 4.641661 6.400628 2.825027 1.353436 8 N 7.158792 4.711082 5.976031 4.773517 2.188211 9 N 9.348244 12.812796 15.747512 9.485762 11.056056 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662978 2.939982 6.368961 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117752 6.399134 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014777 4.311443 16 C 5.233940 1.352351 3.588283 3.734316 3.368675 17 C 6.250858 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246786 9.962525 4.363116 5.654927 19 C 6.542093 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133793 4.587294 21 C 5.942292 3.574218 5.813422 4.189628 1.340555 22 C 1.715644 6.006153 10.146343 5.111537 5.867027 23 C 7.497144 3.587561 1.341007 4.989480 4.890148 24 C 3.981741 7.621475 11.115300 5.148690 6.605122 25 C 7.097829 5.186421 6.301245 4.033403 2.089188 26 C 4.705953 8.723680 12.422354 6.530444 7.787353 27 C 4.968842 8.019926 11.038844 4.835157 6.607295 28 C 6.079921 9.991664 13.521005 7.446019 8.792782 29 C 6.287150 9.380939 12.255653 6.006922 7.762750 30 C 6.759634 10.287494 13.446230 7.222117 8.782584 31 C 8.190716 11.680293 14.706794 8.450445 10.020659 32 H 2.775465 2.361882 6.079356 3.304361 4.075888 33 H 3.335176 3.903875 7.419372 2.568206 2.075247 34 H 3.345015 2.316635 6.387178 3.352672 2.059612 35 H 4.387736 4.968391 6.946091 2.533526 5.201979 36 H 4.787811 3.928092 5.468434 3.115233 5.151569 37 H 3.827761 4.632080 7.092941 3.849694 5.928580 38 H 5.213102 4.584046 6.351265 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328318 3.849143 40 H 6.948555 2.570484 2.608282 5.836133 5.084405 41 H 8.352196 5.191126 2.597541 4.752724 5.393326 42 H 5.821939 3.149638 5.825211 4.845620 2.128084 43 H 2.452566 6.815101 11.105004 6.151115 6.682484 44 H 8.044078 6.188546 6.756350 4.634255 3.130033 45 H 4.439709 8.714471 12.666759 7.041161 8.080134 46 H 4.897777 7.386183 10.110489 3.881217 5.889469 47 H 6.780733 10.858199 14.517653 8.492898 9.729346 48 H 7.108160 9.844305 12.366009 6.147209 8.023762 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612381 10.695670 12.765274 0.000000 10 C 3.202965 2.981005 4.424003 10.333088 0.000000 11 C 2.491290 4.471485 5.864496 10.045716 1.558402 12 C 3.549776 2.430094 3.603318 10.350777 1.548989 13 C 4.651897 3.361865 4.203086 11.779297 1.536036 14 C 3.034383 5.406958 6.926067 10.127360 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509291 4.204492 4.387981 12.884825 2.574380 17 C 5.475415 3.645469 4.511216 12.166808 2.548321 18 C 1.379249 6.026481 7.801383 6.864872 4.410785 19 C 6.842167 5.098878 4.858607 14.183306 3.864265 20 C 6.814939 4.635697 4.969188 13.523120 3.842576 21 C 6.047947 2.199929 1.323503 12.298079 3.533850 22 C 2.314100 6.502043 7.984015 7.766372 4.791463 23 C 7.380464 5.253562 5.111395 14.448955 4.328487 24 C 2.458086 6.737582 8.668016 5.389379 5.515270 25 C 6.440154 1.321899 1.355336 11.800389 4.085013 26 C 3.735953 7.973071 9.819390 4.831777 6.818201 27 C 2.840963 6.460216 8.564341 4.832479 5.545686 28 C 4.873692 8.819366 10.745461 3.509287 7.911225 29 C 4.223578 7.473588 9.607463 3.509909 6.839740 30 C 5.069438 8.597628 10.649742 2.595193 7.921464 31 C 6.470616 9.728387 11.796144 1.159968 9.242886 32 H 3.327890 4.961262 5.978552 10.939910 2.140846 33 H 2.962045 2.720163 4.199036 9.365048 2.164533 34 H 3.988913 3.304957 3.917117 10.994550 2.197698 35 H 2.807877 5.334177 7.110253 9.346124 2.829652 36 H 4.068373 5.512141 6.830557 11.090777 2.771192 37 H 3.275114 6.411626 7.883627 10.194360 3.500348 38 H 3.768765 1.993184 4.083153 9.650567 1.934901 39 H 5.246343 3.541895 4.828585 11.462972 2.713068 40 H 7.577764 5.921288 5.385477 15.026328 4.725859 41 H 7.554436 5.219717 5.571445 13.929295 4.711314 42 H 6.373585 3.227732 2.152703 12.893998 3.924781 43 H 3.356631 7.350128 8.731310 7.731069 5.807643 44 H 7.161672 2.101098 2.150310 11.999287 4.923988 45 H 4.091000 8.429986 10.129663 5.633763 7.125677 46 H 2.471782 5.645185 7.815861 5.650269 4.742743 47 H 5.836449 9.800449 11.667057 3.491821 8.899250 48 H 4.855990 7.557916 9.746140 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410197 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831682 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829588 2.528447 3.456232 6.032832 5.413415 22 C 3.915481 4.550157 6.181599 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521588 7.020512 5.352432 3.585841 25 C 5.612394 3.475025 4.082591 6.531210 6.171636 26 C 6.159978 6.701188 8.326040 6.588374 4.722532 27 C 5.225216 5.707792 7.007965 5.441379 4.126024 28 C 7.353710 7.814519 9.423604 7.673774 5.972426 29 C 6.586578 6.977972 8.276339 6.709224 5.510733 30 C 7.537882 7.935857 9.402861 7.727169 6.302620 31 C 8.918586 9.259388 10.704545 9.041160 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714040 3.780127 3.754700 39 H 3.753460 3.880689 2.130288 3.631861 4.938104 40 H 5.161222 5.067868 3.424289 5.643455 6.474512 41 H 5.624890 5.706664 3.422490 5.391187 7.023710 42 H 4.987573 2.864245 3.752474 6.271986 5.568175 43 H 4.950375 5.420824 7.181148 5.813847 3.495998 44 H 6.467617 4.458131 4.880595 7.254557 7.021238 45 H 6.338683 6.919265 8.607018 6.861771 4.846117 46 H 4.581840 5.060449 6.146652 4.726473 3.725671 47 H 8.289199 8.740411 10.414999 8.629807 6.866147 48 H 7.053624 7.377374 8.512026 7.063611 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510828 4.147677 6.837621 4.230615 4.780772 22 C 6.655097 7.280235 1.367515 8.010438 8.550310 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769319 1.475714 9.253536 9.142173 25 C 4.683041 4.173643 7.310930 5.294669 4.836389 26 C 9.123622 9.133869 2.510061 10.488925 10.501125 27 C 8.072787 7.528455 2.483908 9.379336 8.906636 28 C 10.312725 10.122476 3.780505 11.670744 11.502619 29 C 9.391460 8.693903 3.763538 10.679803 10.060450 30 C 10.434109 9.927459 4.269714 11.758908 11.304753 31 C 11.781784 11.146803 5.704916 13.091575 12.513645 32 H 2.751931 3.850039 4.310124 3.981664 4.820209 33 H 4.138132 4.472479 3.618174 5.461287 5.724492 34 H 2.923811 4.160708 4.696617 4.203034 5.158416 35 H 4.565804 3.833889 4.109526 5.587750 4.990373 36 H 3.377845 3.005262 5.356390 4.164646 3.854491 37 H 4.558885 4.630795 4.321852 5.527155 5.584714 38 H 3.997519 2.873328 4.912443 5.045678 4.187598 39 H 3.350684 1.082981 6.586851 3.865955 2.145485 40 H 2.151598 3.865393 8.647057 1.082437 3.409886 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411927 4.634024 7.088803 4.058835 5.147571 43 H 7.572316 8.317315 2.212293 8.917381 9.574532 44 H 5.567528 4.712713 8.037169 6.062598 5.266654 45 H 9.261734 9.535065 2.740363 10.627616 10.875140 46 H 7.295603 6.557488 2.672965 8.560006 7.927329 47 H 11.252222 11.157563 4.654904 12.617887 12.535419 48 H 9.716680 8.764542 4.630725 10.951190 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793627 8.843796 0.000000 24 C 7.841134 2.537993 9.783002 0.000000 25 C 2.091132 7.715561 5.337632 8.014536 0.000000 26 C 8.966711 3.031831 11.090277 1.400496 9.217621 27 C 7.909690 3.763458 9.720920 1.400251 7.721239 28 C 9.996830 4.411924 12.188687 2.421671 10.036222 29 C 9.057171 4.946489 10.951192 2.421943 8.676092 30 C 10.038556 5.208144 12.127065 2.794186 9.791641 31 C 11.270375 6.619396 13.398729 4.229411 10.871979 32 H 4.832635 4.221261 4.845960 5.693921 5.970423 33 H 3.239206 3.840990 6.110762 4.615218 3.884416 34 H 2.644658 4.517345 5.147156 5.954857 4.136157 35 H 6.343091 4.880193 5.736292 4.917810 6.513316 36 H 6.020113 5.791849 4.338275 6.412944 6.495576 37 H 6.910564 4.657285 5.956006 5.393507 7.551898 38 H 3.705137 5.655951 5.087983 5.587581 3.185213 39 H 4.597552 7.261053 3.369265 7.389153 4.185260 40 H 4.720486 8.515660 2.161347 9.973192 6.024606 41 H 5.585753 9.420154 2.144185 9.811626 5.310996 42 H 1.080328 6.933967 4.875631 8.211500 3.150495 43 H 7.625561 1.079879 9.813994 2.942753 8.520076 44 H 3.135364 8.552930 5.900869 8.604935 1.080400 45 H 9.182644 2.744861 11.344054 2.162149 9.658327 46 H 7.219964 4.025241 8.806461 2.146489 6.912434 47 H 10.897024 5.075217 13.184309 3.404368 10.998774 48 H 9.324477 5.884776 11.092369 3.404938 8.705394 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148833 8.073796 7.527297 8.390852 33 H 5.755558 4.825408 6.829806 6.063799 6.962681 34 H 7.021075 6.359811 8.228120 7.669755 8.514587 35 H 6.211731 4.761058 7.162924 5.941588 7.047782 36 H 7.669640 6.422049 8.738482 7.660640 8.735781 37 H 6.492805 5.654218 7.607129 6.900856 7.786326 38 H 6.947039 5.176137 7.788348 6.252203 7.487625 39 H 8.782180 6.970316 9.663046 8.043111 9.335718 40 H 11.150582 10.206548 12.381128 11.534266 12.557971 41 H 11.193361 9.448706 12.122121 10.523918 11.818887 42 H 9.268755 8.446128 10.381110 9.651269 10.555578 43 H 2.929750 4.299355 4.258229 5.300108 5.283168 44 H 9.811734 8.161123 10.523037 8.996837 10.151589 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276957 3.312130 0.000000 34 H 9.878827 2.593862 1.778320 0.000000 35 H 8.297131 3.058463 4.282395 4.730455 0.000000 36 H 10.023430 2.492838 4.743554 4.531048 1.775913 37 H 9.105239 2.474573 4.897820 4.856647 1.774434 38 H 8.654493 4.034882 2.571812 3.478964 3.480640 39 H 10.486106 4.305562 4.508529 4.617703 3.518805 40 H 13.917345 4.512081 6.141395 4.678339 6.463626 41 H 12.964236 5.796007 6.571736 6.158344 5.545976 42 H 11.835666 4.756170 3.632455 2.540780 6.741899 43 H 6.623137 5.156666 4.671489 5.291628 5.938294 44 H 11.136719 6.907493 4.774631 5.187816 7.120303 45 H 4.583693 6.828600 6.010741 7.074232 6.644183 46 H 4.597578 5.588902 4.280212 5.824782 3.959116 47 H 2.675653 8.947842 7.744588 9.086277 8.163120 48 H 2.675796 8.059322 6.514401 8.172808 6.186772 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149874 4.689410 2.394779 0.000000 40 H 4.973078 6.181357 6.023018 4.948314 0.000000 41 H 4.518757 6.285516 4.734760 2.494155 4.297952 42 H 6.246249 7.042845 4.522384 5.255260 4.317021 43 H 6.830496 5.623957 6.644434 8.318927 9.355294 44 H 7.183231 8.308084 3.709125 4.560071 6.823412 45 H 7.949829 6.655663 7.499272 9.293990 11.201521 46 H 5.630099 5.099283 4.217440 5.943339 9.439513 47 H 9.706598 8.493276 8.834689 10.723937 13.291027 48 H 7.930806 7.348382 6.307410 8.008321 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043218 0.000000 43 H 10.463362 7.604930 0.000000 44 H 5.541749 4.166382 9.360428 0.000000 45 H 11.636934 9.362754 2.295591 10.334150 0.000000 46 H 8.425466 7.825642 4.765777 7.322298 4.294798 47 H 13.175194 11.234713 4.715167 11.495812 2.454999 48 H 10.459452 10.012187 6.316040 8.902914 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270782295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849581503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2790. 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 2790. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3051 365. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000597 -0.000003312 -0.000002230 2 9 0.000000338 -0.000002202 -0.000000426 3 9 -0.000000475 0.000001921 0.000000361 4 8 -0.000000301 0.000001633 0.000000487 5 7 0.000000228 -0.000000937 0.000003400 6 7 -0.000000050 -0.000000430 -0.000001645 7 7 0.000000146 0.000000590 0.000004353 8 7 0.000000072 -0.000000706 0.000005239 9 7 -0.000000256 0.000001909 -0.000000549 10 6 -0.000000130 0.000000156 0.000000275 11 6 0.000000017 -0.000000405 -0.000001668 12 6 0.000000179 -0.000001163 0.000001429 13 6 -0.000000280 0.000000544 0.000000242 14 6 -0.000000282 0.000001186 -0.000002955 15 6 0.000000131 -0.000001179 -0.000001852 16 6 0.000000246 -0.000000486 -0.000000295 17 6 -0.000000240 0.000002308 0.000000737 18 6 0.000000205 -0.000001479 -0.000001560 19 6 0.000000049 -0.000000180 0.000000024 20 6 -0.000000430 0.000002807 0.000000540 21 6 0.000000605 -0.000001878 0.000003884 22 6 0.000000488 -0.000003196 -0.000002059 23 6 -0.000000157 0.000001492 0.000000550 24 6 0.000000042 -0.000000762 -0.000001587 25 6 -0.000000160 0.000000771 0.000005371 26 6 0.000000387 -0.000001716 -0.000001896 27 6 -0.000000139 0.000000921 -0.000000849 28 6 0.000000223 -0.000000986 -0.000001903 29 6 -0.000000177 0.000001583 -0.000000441 30 6 -0.000000025 0.000000607 -0.000000948 31 6 -0.000000526 0.000001232 -0.000000581 32 1 0.000000251 -0.000001376 -0.000002145 33 1 0.000000257 -0.000001448 0.000001568 34 1 0.000000473 -0.000002447 0.000000987 35 1 -0.000000415 0.000002095 -0.000002654 36 1 -0.000000345 0.000001694 -0.000002973 37 1 -0.000000197 0.000000667 -0.000004319 38 1 -0.000000181 0.000001714 0.000001831 39 1 -0.000000550 0.000003306 0.000000768 40 1 0.000000196 -0.000001157 -0.000000203 41 1 -0.000000710 0.000004106 0.000000851 42 1 0.000000491 -0.000002798 0.000003620 43 1 0.000000671 -0.000004245 -0.000002259 44 1 -0.000000136 0.000001575 0.000006387 45 1 0.000000451 -0.000003031 -0.000002499 46 1 -0.000000283 0.000001651 -0.000000405 47 1 0.000000209 -0.000001819 -0.000002067 48 1 -0.000000510 0.000002869 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000109 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= -4.14D-11 DEPred=-2.70D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00287 0.00322 0.00531 0.00636 Eigenvalues --- 0.00898 0.01013 0.01200 0.01492 0.01521 Eigenvalues --- 0.01746 0.01876 0.01970 0.02100 0.02107 Eigenvalues --- 0.02149 0.02163 0.02183 0.02198 0.02208 Eigenvalues --- 0.02213 0.02220 0.02232 0.02248 0.02257 Eigenvalues --- 0.02275 0.02287 0.02301 0.02330 0.02483 Eigenvalues --- 0.02522 0.02720 0.03056 0.03598 0.03945 Eigenvalues --- 0.04961 0.05289 0.05439 0.05580 0.05614 Eigenvalues --- 0.05722 0.06057 0.06514 0.06565 0.07031 Eigenvalues --- 0.07761 0.08318 0.08487 0.09328 0.12390 Eigenvalues --- 0.14607 0.15061 0.15444 0.15955 0.15984 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16035 0.16100 0.16195 0.16465 0.17091 Eigenvalues --- 0.17551 0.19804 0.20840 0.21978 0.22237 Eigenvalues --- 0.22850 0.23145 0.23303 0.23915 0.24018 Eigenvalues --- 0.24287 0.24696 0.24852 0.25017 0.25315 Eigenvalues --- 0.25704 0.25883 0.26385 0.26583 0.27646 Eigenvalues --- 0.28659 0.29451 0.29967 0.30682 0.32040 Eigenvalues --- 0.32596 0.32863 0.34248 0.34518 0.34539 Eigenvalues --- 0.34648 0.34680 0.34746 0.34939 0.35089 Eigenvalues --- 0.35463 0.35490 0.35569 0.35643 0.35653 Eigenvalues --- 0.35739 0.35804 0.36050 0.36065 0.36251 Eigenvalues --- 0.36628 0.40438 0.41551 0.42137 0.42633 Eigenvalues --- 0.42970 0.43545 0.44224 0.45975 0.46597 Eigenvalues --- 0.46793 0.46912 0.47569 0.47815 0.47982 Eigenvalues --- 0.48044 0.49434 0.50162 0.50428 0.52129 Eigenvalues --- 0.52538 0.53544 0.55510 0.56458 0.61237 Eigenvalues --- 0.64279 0.66023 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.22423651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38165 0.61835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 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2.10742 A73 2.07761 0.00000 -0.00000 0.00000 0.00000 2.07761 A74 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 -0.00000 0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 0.00000 2.09547 A78 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 0.00000 2.09720 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 0.00000 -0.00000 2.09352 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00001 0.00000 0.00001 -2.84255 D6 -0.75685 0.00000 0.00001 0.00000 0.00001 -0.75684 D7 1.35650 0.00000 0.00001 0.00000 0.00001 1.35651 D8 3.03736 -0.00000 -0.00001 0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 -0.00001 0.00000 -0.00001 -1.02819 D11 1.05800 -0.00000 -0.00001 0.00000 -0.00001 1.05799 D12 3.12130 -0.00000 -0.00001 0.00000 -0.00001 3.12129 D13 1.97291 -0.00000 -0.00003 0.00001 -0.00002 1.97289 D14 -2.22410 -0.00000 -0.00003 0.00001 -0.00002 -2.22412 D15 -0.16080 -0.00000 -0.00003 0.00001 -0.00002 -0.16082 D16 -0.01610 0.00000 -0.00000 0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00001 -0.00001 0.00001 -3.02890 D19 0.11911 0.00000 0.00002 -0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D25 3.13544 0.00000 -0.00000 0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 0.00000 0.01443 D27 -3.13393 0.00000 -0.00000 0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13862 0.00000 0.00000 -0.00000 0.00000 3.13862 D30 -0.92016 0.00000 -0.00001 0.00000 -0.00000 -0.92016 D31 1.25127 -0.00000 -0.00001 0.00000 -0.00000 1.25127 D32 -2.98623 0.00000 -0.00001 0.00000 -0.00000 -2.98623 D33 -2.99093 -0.00000 -0.00001 0.00000 -0.00000 -2.99093 D34 -0.81950 -0.00000 -0.00001 0.00000 -0.00000 -0.81951 D35 1.22619 -0.00000 -0.00001 0.00000 -0.00000 1.22618 D36 1.17585 -0.00000 -0.00001 0.00000 -0.00000 1.17584 D37 -2.93591 -0.00000 -0.00001 0.00000 -0.00000 -2.93592 D38 -0.89022 0.00000 -0.00001 0.00000 -0.00000 -0.89023 D39 1.23061 0.00000 -0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 -0.00000 -0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 -0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 0.00000 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-0.00000 0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13059 -0.00000 -0.00000 0.00000 0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000021 0.000004 NO Predicted change in Energy=-4.234482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702618 2.596032 2 9 0 -3.549741 -0.996934 1.767326 3 9 0 -6.992066 -0.956247 -1.398037 4 8 0 -0.814855 0.235605 -1.266421 5 7 0 -2.118000 2.018922 0.700414 6 7 0 1.555447 -1.053177 0.250010 7 7 0 -1.848166 2.725560 -0.421924 8 7 0 -3.657566 3.572035 0.623978 9 7 0 8.632066 0.992248 -1.669899 10 6 0 -1.513919 -0.222734 -0.135135 11 6 0 -0.878888 -1.581457 0.288216 12 6 0 -1.366042 0.817230 1.003273 13 6 0 -2.998719 -0.432973 -0.467662 14 6 0 -0.818768 -2.562050 -0.887482 15 6 0 0.489169 -1.409248 0.897568 16 6 0 -3.943088 -0.804527 0.487830 17 6 0 -3.470891 -0.248760 -1.767165 18 6 0 2.658564 -0.984789 1.075107 19 6 0 -5.286272 -0.986594 0.208977 20 6 0 -4.810128 -0.420905 -2.100108 21 6 0 -3.202424 2.529629 1.300657 22 6 0 2.416984 -1.301263 2.383380 23 6 0 -5.695602 -0.786910 -1.100036 24 6 0 3.953520 -0.574080 0.498794 25 6 0 -2.798463 3.644447 -0.421792 26 6 0 5.151765 -0.726335 1.207608 27 6 0 3.989667 -0.016998 -0.785362 28 6 0 6.357028 -0.323129 0.655844 29 6 0 5.189571 0.387707 -1.348625 30 6 0 6.378886 0.237061 -0.626875 31 6 0 7.624968 0.654442 -1.203888 32 1 0 -1.530681 -1.998294 1.060830 33 1 0 -0.311726 1.081042 1.105875 34 1 0 -1.733458 0.429167 1.952137 35 1 0 -0.159699 -2.178710 -1.667183 36 1 0 -1.814752 -2.714482 -1.309954 37 1 0 -0.436468 -3.527457 -0.547856 38 1 0 -1.011849 1.182603 -1.366718 39 1 0 -2.757869 0.030847 -2.532846 40 1 0 -5.983274 -1.271830 0.986472 41 1 0 -5.164107 -0.275476 -3.113361 42 1 0 -3.611561 2.120406 2.212935 43 1 0 3.101844 -1.308130 3.218280 44 1 0 -2.866357 4.390511 -1.200280 45 1 0 5.152432 -1.174175 2.195078 46 1 0 3.063245 0.096711 -1.335563 47 1 0 7.280170 -0.445784 1.210597 48 1 0 5.209118 0.820712 -2.342268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073543 3.504793 6.083719 2.957507 0.000000 6 N 2.560130 5.326195 8.705483 3.094973 4.809873 7 N 5.960931 4.641674 6.400641 2.825028 1.353436 8 N 7.158803 4.711088 5.976016 4.773508 2.188211 9 N 9.348243 12.812798 15.747509 9.485759 11.056056 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662984 2.939985 6.368960 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117743 6.399130 2.823204 5.019435 15 C 1.745161 4.152021 7.838615 3.014775 4.311445 16 C 5.233945 1.352351 3.588283 3.734316 3.368680 17 C 6.250861 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246789 9.962525 4.363113 5.654931 19 C 6.542098 2.333259 2.343746 4.864580 4.394609 20 C 7.399414 4.108215 2.353794 4.133793 4.587290 21 C 5.942305 3.574221 5.813404 4.189620 1.340555 22 C 1.715644 6.006159 10.146347 5.111536 5.867034 23 C 7.497149 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115299 5.148687 6.605125 25 C 7.097833 5.186432 6.301249 4.033398 2.089188 26 C 4.705954 8.723687 12.422354 6.530445 7.787373 27 C 4.968841 8.019923 11.038841 4.835148 6.607276 28 C 6.079921 9.991671 13.521005 7.446019 8.792798 29 C 6.287148 9.380936 12.255649 6.006915 7.762733 30 C 6.759633 10.287496 13.446227 7.222114 8.782585 31 C 8.190715 11.680295 14.706791 8.450441 10.020659 32 H 2.775465 2.361877 6.079360 3.304361 4.075889 33 H 3.335178 3.903876 7.419371 2.568208 2.075246 34 H 3.345026 2.316636 6.387174 3.352672 2.059612 35 H 4.387735 4.968383 6.946084 2.533526 5.201978 36 H 4.787809 3.928080 5.468430 3.115237 5.151568 37 H 3.827758 4.632072 7.092940 3.849695 5.928580 38 H 5.213099 4.584050 6.351272 0.972456 2.489184 39 H 6.457839 4.491645 4.493391 2.328317 3.849136 40 H 6.948560 2.570483 2.608283 5.836133 5.084410 41 H 8.352200 5.191126 2.597541 4.752723 5.393321 42 H 5.821957 3.149635 5.825180 4.845612 2.128084 43 H 2.452566 6.815108 11.105009 6.151114 6.682493 44 H 8.044080 6.188559 6.756360 4.634251 3.130033 45 H 4.439710 8.714482 12.666760 7.041163 8.080166 46 H 4.897774 7.386174 10.110484 3.881203 5.889431 47 H 6.780734 10.858208 14.517653 8.492900 9.729371 48 H 7.108158 9.844299 12.366004 6.147199 8.023733 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695657 12.765275 0.000000 10 C 3.202964 2.981008 4.423997 10.333087 0.000000 11 C 2.491290 4.471487 5.864492 10.045716 1.558402 12 C 3.549779 2.430093 3.603318 10.350780 1.548989 13 C 4.651896 3.361874 4.203076 11.779295 1.536036 14 C 3.034384 5.406961 6.926059 10.127363 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509290 4.204505 4.387978 12.884824 2.574380 17 C 5.475413 3.645475 4.511196 12.166804 2.548321 18 C 1.379249 6.026476 7.801389 6.864871 4.410785 19 C 6.842166 5.098892 4.858602 14.183305 3.864265 20 C 6.814937 4.635705 4.969167 13.523116 3.842575 21 C 6.047950 2.199929 1.323503 12.298085 3.533844 22 C 2.314101 6.502041 7.984027 7.766371 4.791465 23 C 7.380462 5.253574 5.111381 14.448952 4.328487 24 C 2.458086 6.737575 8.668021 5.389378 5.515270 25 C 6.440149 1.321899 1.355336 11.800378 4.085011 26 C 3.735950 7.973079 9.819416 4.831777 6.818205 27 C 2.840966 6.460186 8.564320 4.832479 5.545681 28 C 4.873690 8.819371 10.745484 3.509287 7.911228 29 C 4.223581 7.473559 9.607442 3.509909 6.839735 30 C 5.069438 8.597617 10.649744 2.595193 7.921464 31 C 6.470616 9.728375 11.796145 1.159968 9.242885 32 H 3.327891 4.961265 5.978549 10.939910 2.140846 33 H 2.962048 2.720158 4.199039 9.365053 2.164534 34 H 3.988920 3.304957 3.917119 10.994557 2.197698 35 H 2.807878 5.334178 7.110243 9.346128 2.829651 36 H 4.068373 5.512148 6.830546 11.090781 2.771192 37 H 3.275115 6.411629 7.883620 10.194362 3.500348 38 H 3.768757 1.993184 4.083146 9.650557 1.934901 39 H 5.246341 3.541897 4.828561 11.462966 2.713068 40 H 7.577764 5.921303 5.385476 15.026328 4.725859 41 H 7.554435 5.219723 5.571419 13.929289 4.711315 42 H 6.373592 3.227732 2.152703 12.894012 3.924773 43 H 3.356631 7.350126 8.731326 7.731066 5.807645 44 H 7.161664 2.101098 2.150310 11.999269 4.923988 45 H 4.090994 8.430007 10.129706 5.633764 7.125684 46 H 2.471789 5.645134 7.815816 5.650269 4.742732 47 H 5.836447 9.800463 11.667093 3.491821 8.899255 48 H 4.855994 7.557872 9.746101 3.492574 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839498 4.492047 17 C 3.566392 3.638963 1.394844 3.627521 4.912190 18 C 3.672707 4.410203 5.889778 4.293174 2.217647 19 C 4.448053 4.387812 2.448925 4.862394 5.831682 20 C 4.744009 4.798508 2.438489 4.688914 6.168098 21 C 4.829584 2.528447 3.456220 6.032824 5.413418 22 C 3.915481 4.550164 6.181602 4.770557 2.436343 23 C 5.075360 5.073683 2.792551 5.194209 6.529098 24 C 4.940782 5.521593 7.020512 5.352432 3.585841 25 C 5.612393 3.475025 4.082592 6.531207 6.171634 26 C 6.159975 6.701206 8.326043 6.588363 4.722530 27 C 5.225220 5.707782 7.007960 5.441394 4.126026 28 C 7.353708 7.814534 9.423606 7.673766 5.972424 29 C 6.586581 6.977964 8.276334 6.709237 5.510735 30 C 7.537883 7.935861 9.402860 7.727171 6.302620 31 C 8.918587 9.259391 10.704543 9.041163 7.719751 32 H 1.093397 2.820921 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746185 1.089004 2.863493 4.224627 3.071150 35 H 2.167379 4.190735 3.542102 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780128 3.754695 39 H 3.753464 3.880686 2.130288 3.631866 4.938104 40 H 5.161220 5.067868 3.424289 5.643447 6.474513 41 H 5.624893 5.706661 3.422489 5.391190 7.023711 42 H 4.987568 2.864246 3.752454 6.271975 5.568181 43 H 4.950375 5.420832 7.181152 5.813846 3.495998 44 H 6.467616 4.458131 4.880599 7.254555 7.021234 45 H 6.338677 6.919292 8.607022 6.861750 4.846113 46 H 4.581847 5.060424 6.146644 4.726502 3.725675 47 H 8.289196 8.740433 10.415003 8.629793 6.866144 48 H 7.053629 7.377357 8.512019 7.063632 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147656 6.837631 4.230604 4.780749 22 C 6.655101 7.280237 1.367515 8.010443 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384980 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683049 4.173637 7.310929 5.294677 4.836386 26 C 9.123626 9.133868 2.510061 10.488929 10.501123 27 C 8.072783 7.528450 2.483908 9.379332 8.906631 28 C 10.312729 10.122475 3.780504 11.670746 11.502617 29 C 9.391456 8.693898 3.763538 10.679800 10.060445 30 C 10.434109 9.927456 4.269713 11.758907 11.304750 31 C 11.781784 11.146800 5.704916 13.091574 12.513641 32 H 2.751930 3.850044 4.310123 3.981665 4.820214 33 H 4.138133 4.472478 3.618180 5.461287 5.724491 34 H 2.923809 4.160705 4.696628 4.203031 5.158412 35 H 4.565796 3.833887 4.109526 5.587743 4.990370 36 H 3.377835 3.005265 5.356390 4.164637 3.854493 37 H 4.558880 4.630798 4.321850 5.527150 5.584716 38 H 3.997524 2.873333 4.912436 5.045684 4.187604 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411910 4.633998 7.088819 4.058812 5.147540 43 H 7.572321 8.317318 2.212293 8.917387 9.574535 44 H 5.567538 4.712712 8.037163 6.062611 5.266655 45 H 9.261740 9.535065 2.740362 10.627621 10.875139 46 H 7.295594 6.557481 2.672965 8.560000 7.927323 47 H 11.252227 11.157562 4.654903 12.617892 12.535417 48 H 9.716673 8.764535 4.630725 10.951184 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793609 8.843799 0.000000 24 C 7.841144 2.537993 9.783001 0.000000 25 C 2.091132 7.715564 5.337635 8.014532 0.000000 26 C 8.966740 3.031833 11.090277 1.400496 9.217636 27 C 7.909675 3.763455 9.720916 1.400251 7.721209 28 C 9.996857 4.411925 12.188687 2.421671 10.036233 29 C 9.057158 4.946486 10.951187 2.421943 8.676062 30 C 10.038563 5.208142 12.127062 2.794186 9.791632 31 C 11.270381 6.619394 13.398726 4.229411 10.871970 32 H 4.832631 4.221261 4.845963 5.693921 5.970424 33 H 3.239210 3.840996 6.110761 4.615225 3.884415 34 H 2.644660 4.517359 5.147153 5.954867 4.136157 35 H 6.343083 4.880192 5.736286 4.917812 6.513311 36 H 6.020101 5.791847 4.338271 6.412945 6.495575 37 H 6.910558 4.657282 5.956005 5.393507 7.551895 38 H 3.705130 5.655945 5.087990 5.587572 3.185208 39 H 4.597530 7.261054 3.369265 7.389149 4.185248 40 H 4.720480 8.515665 2.161347 9.973193 6.024618 41 H 5.585728 9.420156 2.144185 9.811623 5.310989 42 H 1.080328 6.933991 4.875601 8.211516 3.150495 43 H 7.625581 1.079879 9.813999 2.942752 8.520081 44 H 3.135364 8.552930 5.900878 8.604925 1.080400 45 H 9.182689 2.744866 11.344055 2.162148 9.658357 46 H 7.219927 4.025236 8.806455 2.146489 6.912382 47 H 10.897063 5.075219 13.184310 3.404368 10.998796 48 H 9.324448 5.884772 11.092362 3.404938 8.705346 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804006 6.148836 8.073793 7.527300 8.390852 33 H 5.755579 4.825396 6.829824 6.063790 6.962687 34 H 7.021097 6.359805 8.228140 7.669751 8.514595 35 H 6.211721 4.761076 7.162916 5.941605 7.047786 36 H 7.669629 6.422063 8.738474 7.660654 8.735783 37 H 6.492787 5.654237 7.607115 6.900873 7.786327 38 H 6.947038 5.176116 7.788346 6.252183 7.487614 39 H 8.782177 6.970311 9.663043 8.043105 9.335713 40 H 11.150586 10.206545 12.381131 11.534263 12.557971 41 H 11.193358 9.448701 12.122117 10.523913 11.818882 42 H 9.268792 8.446120 10.381145 9.651263 10.555593 43 H 2.929754 4.299349 4.258231 5.300102 5.283165 44 H 9.811744 8.161088 10.523043 8.996801 10.151574 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276962 3.312127 0.000000 34 H 9.878835 2.593861 1.778320 0.000000 35 H 8.297134 3.058463 4.282399 4.730456 0.000000 36 H 10.023434 2.492837 4.743556 4.531046 1.775913 37 H 9.105241 2.474573 4.897821 4.856648 1.774434 38 H 8.654483 4.034882 2.571809 3.478963 3.480640 39 H 10.486101 4.305567 4.508528 4.617699 3.518807 40 H 13.917344 4.512080 6.141395 4.678337 6.463617 41 H 12.964231 5.796012 6.571735 6.158339 5.545974 42 H 11.835680 4.756164 3.632461 2.540782 6.741889 43 H 6.623134 5.156666 4.671494 5.291642 5.938293 44 H 11.136702 6.907494 4.774629 5.187816 7.120299 45 H 4.583693 6.828593 6.010772 7.074264 6.644163 46 H 4.597578 5.588908 4.280181 5.824762 3.959152 47 H 2.675653 8.947838 7.744614 9.086304 8.163106 48 H 2.675796 8.059327 6.514382 8.172795 6.186798 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149883 4.689416 2.394783 0.000000 40 H 4.973067 6.181349 6.023024 4.948314 0.000000 41 H 4.518761 6.285521 4.734765 2.494155 4.297952 42 H 6.246232 7.042837 4.522377 5.255234 4.317001 43 H 6.830494 5.623953 6.644428 8.318928 9.355301 44 H 7.183232 8.308083 3.709121 4.560062 6.823428 45 H 7.949809 6.655632 7.499277 9.293988 11.201528 46 H 5.630126 5.099321 4.217406 5.943332 9.439506 47 H 9.706584 8.493254 8.834691 10.723935 13.291032 48 H 7.930828 7.348410 6.307384 8.008314 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043184 0.000000 43 H 10.463365 7.604959 0.000000 44 H 5.541747 4.166382 9.360428 0.000000 45 H 11.636931 9.362807 2.295603 10.334175 0.000000 46 H 8.425462 7.825613 4.765769 7.322240 4.294798 47 H 13.175190 11.234760 4.715171 11.495829 2.455000 48 H 10.459446 10.012166 6.316032 8.902859 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0271772649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850571624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2.89D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000506 -0.000003392 -0.000002235 2 9 0.000000376 -0.000002206 -0.000000371 3 9 -0.000000256 0.000001945 0.000000444 4 8 -0.000000266 0.000001567 0.000000598 5 7 0.000000209 -0.000000836 0.000003130 6 7 0.000000039 -0.000000384 -0.000001565 7 7 -0.000000053 0.000000617 0.000003852 8 7 0.000000289 -0.000000814 0.000005586 9 7 -0.000000311 0.000001900 -0.000000507 10 6 0.000000040 0.000000178 0.000000119 11 6 0.000000036 -0.000000365 -0.000001723 12 6 0.000000292 -0.000001373 0.000001490 13 6 -0.000000007 0.000000679 0.000000171 14 6 -0.000000244 0.000001110 -0.000003019 15 6 0.000000190 -0.000001187 -0.000001783 16 6 -0.000000002 -0.000000597 0.000000077 17 6 -0.000000452 0.000002321 0.000000458 18 6 0.000000216 -0.000001466 -0.000001794 19 6 0.000000009 -0.000000160 -0.000000012 20 6 -0.000000494 0.000002765 0.000000681 21 6 0.000000191 -0.000001502 0.000004150 22 6 0.000000494 -0.000003158 -0.000002076 23 6 -0.000000277 0.000001541 0.000000252 24 6 0.000000125 -0.000000788 -0.000001440 25 6 0.000000093 0.000000506 0.000005418 26 6 0.000000224 -0.000001704 -0.000001947 27 6 -0.000000168 0.000000862 -0.000000791 28 6 0.000000113 -0.000001029 -0.000001665 29 6 -0.000000241 0.000001549 -0.000000523 30 6 -0.000000078 0.000000644 -0.000001032 31 6 -0.000000312 0.000001289 -0.000000675 32 1 0.000000176 -0.000001356 -0.000002101 33 1 0.000000299 -0.000001439 0.000001571 34 1 0.000000426 -0.000002505 0.000001072 35 1 -0.000000411 0.000002115 -0.000002640 36 1 -0.000000349 0.000001695 -0.000002967 37 1 -0.000000206 0.000000691 -0.000004311 38 1 -0.000000285 0.000001775 0.000001857 39 1 -0.000000520 0.000003290 0.000000765 40 1 0.000000194 -0.000001144 -0.000000206 41 1 -0.000000666 0.000004090 0.000000910 42 1 0.000000571 -0.000002771 0.000003611 43 1 0.000000685 -0.000004237 -0.000002224 44 1 -0.000000147 0.000001580 0.000006364 45 1 0.000000459 -0.000002951 -0.000002521 46 1 -0.000000288 0.000001587 -0.000000443 47 1 0.000000269 -0.000001753 -0.000002033 48 1 -0.000000488 0.000002824 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 9.09D-13 DEPred=-4.23D-11 R=-2.15D-02 Trust test=-2.15D-02 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00311 0.00366 0.00520 0.00613 Eigenvalues --- 0.00895 0.00993 0.01210 0.01488 0.01532 Eigenvalues --- 0.01747 0.01879 0.01971 0.02098 0.02105 Eigenvalues --- 0.02149 0.02163 0.02178 0.02197 0.02209 Eigenvalues --- 0.02213 0.02221 0.02233 0.02247 0.02258 Eigenvalues --- 0.02275 0.02287 0.02304 0.02329 0.02478 Eigenvalues --- 0.02521 0.02717 0.03069 0.03532 0.03968 Eigenvalues --- 0.04969 0.05286 0.05378 0.05565 0.05615 Eigenvalues --- 0.05710 0.06032 0.06504 0.06546 0.06968 Eigenvalues --- 0.07778 0.08302 0.08536 0.09317 0.12356 Eigenvalues --- 0.14586 0.15252 0.15521 0.15961 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16037 0.16100 0.16192 0.16430 0.17102 Eigenvalues --- 0.17625 0.19774 0.20563 0.21996 0.22165 Eigenvalues --- 0.22861 0.23067 0.23306 0.23954 0.24117 Eigenvalues --- 0.24264 0.24731 0.24862 0.25023 0.25256 Eigenvalues --- 0.25698 0.25861 0.26446 0.26676 0.27506 Eigenvalues --- 0.28697 0.29325 0.30039 0.30815 0.32124 Eigenvalues --- 0.32517 0.32930 0.33787 0.34517 0.34535 Eigenvalues --- 0.34639 0.34679 0.34804 0.34972 0.35113 Eigenvalues --- 0.35456 0.35490 0.35570 0.35619 0.35660 Eigenvalues --- 0.35746 0.35824 0.36051 0.36080 0.36245 Eigenvalues --- 0.36439 0.40464 0.41495 0.42153 0.42655 Eigenvalues --- 0.42997 0.43560 0.44408 0.46023 0.46505 Eigenvalues --- 0.46618 0.46820 0.47606 0.47811 0.47896 Eigenvalues --- 0.48101 0.49410 0.49885 0.50485 0.52195 Eigenvalues --- 0.52608 0.53554 0.55428 0.56506 0.61389 Eigenvalues --- 0.64547 0.65481 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.92632977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68999 0.31001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 -0.00000 0.00000 0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 0.00000 -0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 0.00000 1.89223 A36 1.98578 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.661572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702614 2.596032 2 9 0 -3.549744 -0.996938 1.767323 3 9 0 -6.992063 -0.956246 -1.398046 4 8 0 -0.814854 0.235611 -1.266417 5 7 0 -2.118004 2.018922 0.700422 6 7 0 1.555448 -1.053177 0.250009 7 7 0 -1.848169 2.725564 -0.421912 8 7 0 -3.657576 3.572029 0.623985 9 7 0 8.632069 0.992236 -1.669906 10 6 0 -1.513919 -0.222732 -0.135133 11 6 0 -0.878887 -1.581455 0.288216 12 6 0 -1.366045 0.817230 1.003279 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818767 -2.562046 -0.887484 15 6 0 0.489170 -1.409246 0.897567 16 6 0 -3.943089 -0.804528 0.487827 17 6 0 -3.470888 -0.248755 -1.767166 18 6 0 2.658565 -0.984788 1.075106 19 6 0 -5.286272 -0.986596 0.208972 20 6 0 -4.810125 -0.420901 -2.100112 21 6 0 -3.202433 2.529622 1.300662 22 6 0 2.416984 -1.301259 2.383380 23 6 0 -5.695600 -0.786909 -1.100042 24 6 0 3.953522 -0.574080 0.498792 25 6 0 -2.798468 3.644448 -0.421781 26 6 0 5.151764 -0.726318 1.207614 27 6 0 3.989671 -0.017018 -0.785372 28 6 0 6.357028 -0.323115 0.655848 29 6 0 5.189575 0.387683 -1.348636 30 6 0 6.378888 0.237055 -0.626879 31 6 0 7.624971 0.654433 -1.203893 32 1 0 -1.530679 -1.998293 1.060829 33 1 0 -0.311729 1.081042 1.105882 34 1 0 -1.733461 0.429164 1.952141 35 1 0 -0.159698 -2.178704 -1.667185 36 1 0 -1.814751 -2.714477 -1.309956 37 1 0 -0.436466 -3.527453 -0.547860 38 1 0 -1.011848 1.182609 -1.366711 39 1 0 -2.757866 0.030855 -2.532845 40 1 0 -5.983275 -1.271835 0.986465 41 1 0 -5.164102 -0.275469 -3.113365 42 1 0 -3.611571 2.120395 2.212937 43 1 0 3.101845 -1.308126 3.218280 44 1 0 -2.866362 4.390514 -1.200267 45 1 0 5.152430 -1.174142 2.195092 46 1 0 3.063251 0.096678 -1.335579 47 1 0 7.280168 -0.445757 1.210607 48 1 0 5.209124 0.820674 -2.342286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600375 4.266424 6.292516 0.000000 5 N 5.073539 3.504792 6.083719 2.957508 0.000000 6 N 2.560130 5.326198 8.705482 3.094973 4.809877 7 N 5.960926 4.641674 6.400642 2.825030 1.353436 8 N 7.158799 4.711084 5.976010 4.773507 2.188211 9 N 9.348244 12.812803 15.747507 9.485760 11.056066 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662980 2.939985 6.368960 2.406992 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117742 6.399129 2.823205 5.019435 15 C 1.745161 4.152024 7.838616 3.014774 4.311445 16 C 5.233946 1.352351 3.588283 3.734315 3.368679 17 C 6.250861 3.613670 3.610466 2.745883 3.614090 18 C 2.534430 6.246792 9.962526 4.363112 5.654933 19 C 6.542100 2.333259 2.343746 4.864580 4.394608 20 C 7.399414 4.108216 2.353794 4.133792 4.587291 21 C 5.942301 3.574217 5.813398 4.189619 1.340555 22 C 1.715644 6.006162 10.146348 5.111533 5.867032 23 C 7.497150 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621481 11.115299 5.148687 6.605130 25 C 7.097828 5.186430 6.301247 4.033398 2.089188 26 C 4.705954 8.723689 12.422354 6.530442 7.787369 27 C 4.968842 8.019929 11.038840 4.835151 6.607294 28 C 6.079921 9.991673 13.521004 7.446017 8.792798 29 C 6.287149 9.380942 12.255648 6.006918 7.762751 30 C 6.759633 10.287501 13.446226 7.222115 8.782594 31 C 8.190716 11.680299 14.706789 8.450442 10.020669 32 H 2.775465 2.361878 6.079362 3.304361 4.075888 33 H 3.335173 3.903876 7.419371 2.568208 2.075246 34 H 3.345023 2.316637 6.387175 3.352672 2.059612 35 H 4.387737 4.968383 6.946081 2.533527 5.201979 36 H 4.787810 3.928078 5.468427 3.115238 5.151568 37 H 3.827761 4.632071 7.092939 3.849696 5.928580 38 H 5.213095 4.584050 6.351272 0.972456 2.489185 39 H 6.457838 4.491645 4.493391 2.328317 3.849136 40 H 6.948563 2.570483 2.608283 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752723 5.393321 42 H 5.821954 3.149628 5.825173 4.845610 2.128084 43 H 2.452566 6.815111 11.105010 6.151111 6.682491 44 H 8.044075 6.188558 6.756357 4.634251 3.130033 45 H 4.439710 8.714483 12.666761 7.041159 8.080155 46 H 4.897776 7.386183 10.110484 3.881209 5.889459 47 H 6.780733 10.858210 14.517653 8.492897 9.729366 48 H 7.108159 9.844307 12.366002 6.147204 8.023758 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612381 10.695667 12.765290 0.000000 10 C 3.202965 2.981009 4.423996 10.333090 0.000000 11 C 2.491290 4.471488 5.864490 10.045716 1.558402 12 C 3.549783 2.430093 3.603318 10.350788 1.548989 13 C 4.651896 3.361875 4.203072 11.779296 1.536036 14 C 3.034382 5.406963 6.926056 10.127359 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509292 4.204506 4.387973 12.884827 2.574380 17 C 5.475413 3.645477 4.511192 12.166802 2.548321 18 C 1.379249 6.026477 7.801392 6.864872 4.410786 19 C 6.842167 5.098893 4.858596 14.183306 3.864265 20 C 6.814936 4.635707 4.969161 13.523113 3.842575 21 C 6.047954 2.199929 1.323503 12.298099 3.533842 22 C 2.314101 6.502038 7.984027 7.766372 4.791464 23 C 7.380463 5.253575 5.111374 14.448951 4.328487 24 C 2.458086 6.737578 8.668028 5.389378 5.515271 25 C 6.440153 1.321899 1.355337 11.800391 4.085011 26 C 3.735952 7.973074 9.819414 4.831777 6.818204 27 C 2.840964 6.460204 8.564340 4.832479 5.545686 28 C 4.873691 8.819369 10.745485 3.509287 7.911228 29 C 4.223580 7.473576 9.607465 3.509908 6.839739 30 C 5.069438 8.597625 10.649757 2.595193 7.921466 31 C 6.470616 9.728384 11.796159 1.159968 9.242888 32 H 3.327891 4.961265 5.978546 10.939910 2.140846 33 H 2.962053 2.720157 4.199040 9.365063 2.164534 34 H 3.988923 3.304957 3.917119 10.994566 2.197698 35 H 2.807876 5.334180 7.110242 9.346124 2.829651 36 H 4.068372 5.512150 6.830542 11.090777 2.771192 37 H 3.275112 6.411630 7.883618 10.194356 3.500348 38 H 3.768757 1.993186 4.083145 9.650560 1.934902 39 H 5.246339 3.541899 4.828558 11.462963 2.713067 40 H 7.577765 5.921303 5.385470 15.026330 4.725859 41 H 7.554433 5.219725 5.571413 13.929284 4.711314 42 H 6.373597 3.227732 2.152703 12.894027 3.924770 43 H 3.356631 7.350122 8.731326 7.731068 5.807644 44 H 7.161667 2.101098 2.150310 11.999282 4.923988 45 H 4.090997 8.429994 10.129695 5.633763 7.125681 46 H 2.471786 5.645163 7.815847 5.650268 4.742739 47 H 5.836448 9.800455 11.667089 3.491821 8.899254 48 H 4.855992 7.557898 9.746132 3.492574 7.152589 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839497 4.492048 17 C 3.566392 3.638963 1.394844 3.627520 4.912189 18 C 3.672707 4.410205 5.889779 4.293174 2.217647 19 C 4.448054 4.387812 2.448925 4.862393 5.831684 20 C 4.744009 4.798508 2.438489 4.688913 6.168098 21 C 4.829582 2.528447 3.456216 6.032821 5.413418 22 C 3.915481 4.550163 6.181602 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194207 6.529098 24 C 4.940782 5.521598 7.020512 5.352431 3.585841 25 C 5.612392 3.475024 4.082591 6.531207 6.171634 26 C 6.159976 6.701204 8.326042 6.588367 4.722531 27 C 5.225219 5.707795 7.007963 5.441385 4.126025 28 C 7.353709 7.814534 9.423605 7.673768 5.972425 29 C 6.586579 6.977978 8.276337 6.709228 5.510734 30 C 7.537883 7.935868 9.402861 7.727167 6.302620 31 C 8.918586 9.259399 10.704544 9.041159 7.719751 32 H 1.093397 2.820919 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183622 2.624190 34 H 2.746184 1.089004 2.863494 4.224627 3.071150 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780129 3.754694 39 H 3.753463 3.880686 2.130288 3.631866 4.938103 40 H 5.161220 5.067868 3.424289 5.643446 6.474515 41 H 5.624893 5.706661 3.422489 5.391188 7.023711 42 H 4.987565 2.864246 3.752450 6.271971 5.568181 43 H 4.950375 5.420831 7.181152 5.813847 3.495998 44 H 6.467616 4.458131 4.880598 7.254555 7.021234 45 H 6.338680 6.919284 8.607021 6.861760 4.846115 46 H 4.581844 5.060445 6.146648 4.726486 3.725673 47 H 8.289197 8.740430 10.415002 8.629798 6.866145 48 H 7.053627 7.377375 8.512023 7.063619 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796356 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510816 4.147653 6.837634 4.230599 4.780745 22 C 6.655103 7.280236 1.367515 8.010445 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899980 7.769316 1.475714 9.253538 9.142170 25 C 4.683047 4.173636 7.310931 5.294675 4.836384 26 C 9.123627 9.133867 2.510061 10.488929 10.501122 27 C 8.072787 7.528450 2.483908 9.379335 8.906630 28 C 10.312730 10.122473 3.780505 11.670747 11.502616 29 C 9.391460 8.693897 3.763538 10.679802 10.060444 30 C 10.434111 9.927454 4.269714 11.758908 11.304748 31 C 11.781786 11.146798 5.704916 13.091576 12.513638 32 H 2.751932 3.850045 4.310124 3.981667 4.820215 33 H 4.138133 4.472478 3.618183 5.461287 5.724491 34 H 2.923810 4.160706 4.696631 4.203032 5.158412 35 H 4.565795 3.833885 4.109526 5.587741 4.990367 36 H 3.377833 3.005265 5.356389 4.164634 3.854491 37 H 4.558879 4.630798 4.321850 5.527149 5.584715 38 H 3.997524 2.873333 4.912435 5.045684 4.187603 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411903 4.633993 7.088824 4.058804 5.147534 43 H 7.572323 8.317317 2.212293 8.917389 9.574535 44 H 5.567537 4.712711 8.037165 6.062609 5.266654 45 H 9.261740 9.535064 2.740362 10.627622 10.875138 46 H 7.295600 6.557481 2.672965 8.560003 7.927322 47 H 11.252227 11.157560 4.654904 12.617892 12.535416 48 H 9.716678 8.764534 4.630725 10.951187 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793604 8.843800 0.000000 24 C 7.841151 2.537993 9.783001 0.000000 25 C 2.091132 7.715562 5.337633 8.014537 0.000000 26 C 8.966739 3.031832 11.090277 1.400496 9.217631 27 C 7.909694 3.763457 9.720916 1.400251 7.721228 28 C 9.996858 4.411924 12.188687 2.421671 10.036232 29 C 9.057178 4.946487 10.951187 2.421943 8.676083 30 C 10.038575 5.208143 12.127062 2.794186 9.791642 31 C 11.270395 6.619395 13.398725 4.229411 10.871981 32 H 4.832629 4.221261 4.845965 5.693921 5.970423 33 H 3.239211 3.840994 6.110762 4.615230 3.884415 34 H 2.644660 4.517358 5.147154 5.954871 4.136157 35 H 6.343081 4.880192 5.736284 4.917810 6.513312 36 H 6.020097 5.791848 4.338268 6.412943 6.495574 37 H 6.910555 4.657283 5.956004 5.393504 7.551895 38 H 3.705130 5.655942 5.087990 5.587572 3.185209 39 H 4.597527 7.261051 3.369265 7.389147 4.185247 40 H 4.720475 8.515668 2.161347 9.973195 6.024615 41 H 5.585724 9.420155 2.144185 9.811621 5.310988 42 H 1.080328 6.933992 4.875594 8.211524 3.150495 43 H 7.625581 1.079879 9.814000 2.942752 8.520078 44 H 3.135364 8.552927 5.900876 8.604930 1.080400 45 H 9.182679 2.744863 11.344056 2.162148 9.658344 46 H 7.219956 4.025239 8.806456 2.146489 6.912412 47 H 10.897059 5.075218 13.184310 3.404368 10.998790 48 H 9.324477 5.884774 11.092362 3.404938 8.705377 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755576 4.825414 6.829825 6.063807 6.962695 34 H 7.021096 6.359818 8.228141 7.669764 8.514602 35 H 6.211725 4.761065 7.162919 5.941594 7.047782 36 H 7.669633 6.422055 8.738476 7.660645 8.735780 37 H 6.492793 5.654224 7.607118 6.900861 7.786322 38 H 6.947034 5.176123 7.788343 6.252191 7.487617 39 H 8.782175 6.970308 9.663040 8.043102 9.335710 40 H 11.150588 10.206548 12.381133 11.534266 12.557974 41 H 11.193356 9.448698 12.122115 10.523909 11.818879 42 H 9.268792 8.446140 10.381148 9.651284 10.555605 43 H 2.929752 4.299352 4.258230 5.300105 5.283166 44 H 9.811739 8.161107 10.523041 8.996822 10.151584 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276971 3.312126 0.000000 34 H 9.878843 2.593859 1.778320 0.000000 35 H 8.297130 3.058463 4.282401 4.730457 0.000000 36 H 10.023430 2.492837 4.743556 4.531045 1.775913 37 H 9.105235 2.474573 4.897822 4.856647 1.774434 38 H 8.654486 4.034882 2.571809 3.478963 3.480642 39 H 10.486098 4.305568 4.508527 4.617700 3.518805 40 H 13.917347 4.512082 6.141395 4.678338 6.463615 41 H 12.964227 5.796014 6.571734 6.158340 5.545971 42 H 11.835694 4.756160 3.632463 2.540783 6.741886 43 H 6.623136 5.156666 4.671492 5.291641 5.938294 44 H 11.136714 6.907493 4.774629 5.187816 7.120300 45 H 4.583693 6.828596 6.010762 7.074257 6.644173 46 H 4.597578 5.588906 4.280209 5.824782 3.959132 47 H 2.675653 8.947839 7.744609 9.086301 8.163112 48 H 2.675796 8.059325 6.514405 8.172813 6.186783 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815212 0.000000 39 H 3.149884 4.689416 2.394782 0.000000 40 H 4.973064 6.181348 6.023024 4.948314 0.000000 41 H 4.518760 6.285520 4.734765 2.494155 4.297952 42 H 6.246226 7.042832 4.522376 5.255230 4.316994 43 H 6.830495 5.623955 6.644424 8.318925 9.355304 44 H 7.183232 8.308083 3.709121 4.560062 6.823425 45 H 7.949818 6.655646 7.499269 9.293986 11.201529 46 H 5.630111 5.099299 4.217422 5.943330 9.439510 47 H 9.706589 8.493262 8.834686 10.723931 13.291033 48 H 7.930815 7.348392 6.307396 8.008312 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043179 0.000000 43 H 10.463364 7.604960 0.000000 44 H 5.541746 4.166382 9.360425 0.000000 45 H 11.636930 9.362799 2.295597 10.334161 0.000000 46 H 8.425458 7.825640 4.765773 7.322270 4.294798 47 H 13.175188 11.234758 4.715169 11.495821 2.455000 48 H 10.459441 10.012193 6.316036 8.902890 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0271325057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850123948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2310 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 948. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000521 -0.000003398 -0.000002244 2 9 0.000000364 -0.000002204 -0.000000378 3 9 -0.000000324 0.000001941 0.000000422 4 8 -0.000000220 0.000001620 0.000000635 5 7 0.000000210 -0.000000930 0.000003114 6 7 0.000000066 -0.000000366 -0.000001546 7 7 -0.000000077 0.000000458 0.000003948 8 7 0.000000326 -0.000000689 0.000005521 9 7 -0.000000440 0.000001870 -0.000000440 10 6 -0.000000041 0.000000171 0.000000169 11 6 0.000000018 -0.000000363 -0.000001749 12 6 0.000000272 -0.000001288 0.000001451 13 6 -0.000000132 0.000000657 0.000000207 14 6 -0.000000249 0.000001118 -0.000003002 15 6 0.000000174 -0.000001196 -0.000001785 16 6 0.000000094 -0.000000556 -0.000000053 17 6 -0.000000376 0.000002326 0.000000568 18 6 0.000000212 -0.000001499 -0.000001742 19 6 0.000000029 -0.000000154 -0.000000001 20 6 -0.000000470 0.000002773 0.000000630 21 6 0.000000396 -0.000001552 0.000004064 22 6 0.000000514 -0.000003139 -0.000002099 23 6 -0.000000247 0.000001527 0.000000351 24 6 0.000000117 -0.000000776 -0.000001492 25 6 -0.000000061 0.000000580 0.000005447 26 6 0.000000209 -0.000001750 -0.000001984 27 6 -0.000000187 0.000000896 -0.000000731 28 6 0.000000116 -0.000001138 -0.000001576 29 6 -0.000000433 0.000001617 -0.000000542 30 6 -0.000000226 0.000000584 -0.000000916 31 6 0.000000110 0.000001422 -0.000000884 32 1 0.000000189 -0.000001356 -0.000002110 33 1 0.000000280 -0.000001438 0.000001575 34 1 0.000000441 -0.000002494 0.000001037 35 1 -0.000000409 0.000002113 -0.000002644 36 1 -0.000000342 0.000001692 -0.000002967 37 1 -0.000000197 0.000000680 -0.000004318 38 1 -0.000000275 0.000001744 0.000001860 39 1 -0.000000558 0.000003265 0.000000751 40 1 0.000000190 -0.000001139 -0.000000208 41 1 -0.000000679 0.000004087 0.000000887 42 1 0.000000546 -0.000002765 0.000003643 43 1 0.000000673 -0.000004236 -0.000002248 44 1 -0.000000148 0.000001571 0.000006374 45 1 0.000000473 -0.000003031 -0.000002545 46 1 -0.000000275 0.000001647 -0.000000409 47 1 0.000000299 -0.000001814 -0.000002071 48 1 -0.000000473 0.000002910 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000080 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= 1.64D-11 DEPred=-4.66D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00141 0.00316 0.00391 0.00533 0.00632 Eigenvalues --- 0.00893 0.01019 0.01175 0.01495 0.01530 Eigenvalues --- 0.01752 0.01884 0.01974 0.02100 0.02106 Eigenvalues --- 0.02150 0.02162 0.02183 0.02198 0.02209 Eigenvalues --- 0.02212 0.02221 0.02232 0.02249 0.02257 Eigenvalues --- 0.02275 0.02287 0.02308 0.02333 0.02481 Eigenvalues --- 0.02522 0.02724 0.03082 0.03653 0.03970 Eigenvalues --- 0.04967 0.05283 0.05385 0.05579 0.05614 Eigenvalues --- 0.05709 0.06067 0.06509 0.06574 0.07034 Eigenvalues --- 0.07757 0.08347 0.08494 0.09319 0.12346 Eigenvalues --- 0.14611 0.15089 0.15439 0.15949 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16038 0.16101 0.16186 0.16457 0.17108 Eigenvalues --- 0.17598 0.19739 0.20814 0.21978 0.22232 Eigenvalues --- 0.22840 0.23163 0.23373 0.24017 0.24034 Eigenvalues --- 0.24299 0.24743 0.24853 0.25031 0.25210 Eigenvalues --- 0.25680 0.25880 0.26357 0.26628 0.27607 Eigenvalues --- 0.28664 0.29464 0.30039 0.30577 0.32098 Eigenvalues --- 0.32514 0.32891 0.34024 0.34520 0.34533 Eigenvalues --- 0.34636 0.34671 0.34745 0.34985 0.35104 Eigenvalues --- 0.35434 0.35490 0.35570 0.35612 0.35657 Eigenvalues --- 0.35741 0.35801 0.36047 0.36061 0.36247 Eigenvalues --- 0.36495 0.40629 0.41515 0.42183 0.42653 Eigenvalues --- 0.43010 0.43549 0.44288 0.45992 0.46482 Eigenvalues --- 0.46600 0.46823 0.47553 0.47804 0.47922 Eigenvalues --- 0.48042 0.49423 0.50214 0.50418 0.52091 Eigenvalues --- 0.52530 0.53551 0.55413 0.56475 0.61258 Eigenvalues --- 0.64281 0.65804 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.83369494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25347 0.74653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-2.858432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702627 2.596026 2 9 0 -3.549738 -0.996921 1.767329 3 9 0 -6.992070 -0.956242 -1.398026 4 8 0 -0.814858 0.235599 -1.266431 5 7 0 -2.117994 2.018920 0.700409 6 7 0 1.555446 -1.053181 0.250006 7 7 0 -1.848173 2.725553 -0.421935 8 7 0 -3.657552 3.572042 0.623992 9 7 0 8.632065 0.992261 -1.669886 10 6 0 -1.513918 -0.222738 -0.135142 11 6 0 -0.878889 -1.581461 0.288209 12 6 0 -1.366035 0.817228 1.003265 13 6 0 -2.998720 -0.432973 -0.467663 14 6 0 -0.818769 -2.562053 -0.887491 15 6 0 0.489168 -1.409254 0.897562 16 6 0 -3.943088 -0.804519 0.487833 17 6 0 -3.470894 -0.248767 -1.767167 18 6 0 2.658561 -0.984793 1.075105 19 6 0 -5.286273 -0.986585 0.208984 20 6 0 -4.810133 -0.420911 -2.100106 21 6 0 -3.202405 2.529636 1.300667 22 6 0 2.416979 -1.301270 2.383378 23 6 0 -5.695605 -0.786907 -1.100029 24 6 0 3.953518 -0.574080 0.498795 25 6 0 -2.798465 3.644445 -0.421792 26 6 0 5.151761 -0.726330 1.207614 27 6 0 3.989666 -0.017001 -0.785362 28 6 0 6.357025 -0.323121 0.655852 29 6 0 5.189571 0.387707 -1.348622 30 6 0 6.378884 0.237067 -0.626868 31 6 0 7.624967 0.654451 -1.203877 32 1 0 -1.530683 -1.998298 1.060821 33 1 0 -0.311717 1.081038 1.105860 34 1 0 -1.733446 0.429166 1.952131 35 1 0 -0.159698 -2.178713 -1.667190 36 1 0 -1.814752 -2.714483 -1.309965 37 1 0 -0.436470 -3.527461 -0.547865 38 1 0 -1.011856 1.182596 -1.366731 39 1 0 -2.757874 0.030833 -2.532851 40 1 0 -5.983274 -1.271814 0.986483 41 1 0 -5.164114 -0.275487 -3.113359 42 1 0 -3.611530 2.120419 2.212953 43 1 0 3.101839 -1.308138 3.218278 44 1 0 -2.866367 4.390506 -1.200282 45 1 0 5.152427 -1.174168 2.195085 46 1 0 3.063246 0.096704 -1.335566 47 1 0 7.280165 -0.445771 1.210608 48 1 0 5.209120 0.820711 -2.342266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073542 3.504784 6.083719 2.957509 0.000000 6 N 2.560131 5.326194 8.705483 3.094976 4.809868 7 N 5.960936 4.641660 6.400628 2.825028 1.353436 8 N 7.158797 4.711079 5.976030 4.773516 2.188211 9 N 9.348243 12.812791 15.747513 9.485761 11.056043 10 C 3.851191 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372227 2.392219 3.829887 12 C 3.662982 2.939981 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920979 4.117755 6.399135 2.823202 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311443 16 C 5.233940 1.352351 3.588283 3.734316 3.368675 17 C 6.250858 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246784 9.962524 4.363117 5.654925 19 C 6.542093 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133793 4.587295 21 C 5.942297 3.574215 5.813420 4.189628 1.340555 22 C 1.715644 6.006152 10.146343 5.111540 5.867029 23 C 7.497144 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621472 11.115300 5.148690 6.605116 25 C 7.097834 5.186419 6.301245 4.033403 2.089188 26 C 4.705953 8.723680 12.422353 6.530448 7.787361 27 C 4.968841 8.019919 11.038844 4.835151 6.607269 28 C 6.079920 9.991663 13.521006 7.446021 8.792786 29 C 6.287148 9.380931 12.255653 6.006917 7.762724 30 C 6.759633 10.287490 13.446230 7.222116 8.782574 31 C 8.190715 11.680288 14.706795 8.450443 10.020647 32 H 2.775465 2.361884 6.079355 3.304361 4.075889 33 H 3.335182 3.903874 7.419372 2.568206 2.075247 34 H 3.345019 2.316634 6.387178 3.352672 2.059612 35 H 4.387734 4.968393 6.946093 2.533524 5.201978 36 H 4.787809 3.928096 5.468436 3.115231 5.151569 37 H 3.827757 4.632083 7.092942 3.849693 5.928580 38 H 5.213106 4.584046 6.351265 0.972456 2.489186 39 H 6.457838 4.491646 4.493391 2.328317 3.849144 40 H 6.948554 2.570484 2.608282 5.836133 5.084404 41 H 8.352196 5.191126 2.597541 4.752723 5.393327 42 H 5.821943 3.149636 5.825210 4.845620 2.128084 43 H 2.452566 6.815100 11.105003 6.151118 6.682487 44 H 8.044084 6.188545 6.756349 4.634255 3.130033 45 H 4.439710 8.714475 12.666758 7.041166 8.080154 46 H 4.897775 7.386172 10.110489 3.881206 5.889428 47 H 6.780733 10.858200 14.517653 8.492902 9.729358 48 H 7.108158 9.844295 12.366009 6.147201 8.023726 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695657 12.765258 0.000000 10 C 3.202963 2.981005 4.424003 10.333085 0.000000 11 C 2.491290 4.471485 5.864496 10.045717 1.558402 12 C 3.549771 2.430094 3.603318 10.350767 1.548989 13 C 4.651896 3.361865 4.203085 11.779295 1.536036 14 C 3.034385 5.406958 6.926066 10.127366 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509289 4.204492 4.387979 12.884822 2.574380 17 C 5.475414 3.645470 4.511216 12.166809 2.548321 18 C 1.379249 6.026479 7.801381 6.864871 4.410784 19 C 6.842166 5.098878 4.858605 14.183304 3.864265 20 C 6.814938 4.635698 4.969188 13.523122 3.842576 21 C 6.047942 2.199929 1.323503 12.298064 3.533850 22 C 2.314101 6.502046 7.984018 7.766371 4.791464 23 C 7.380463 5.253562 5.111394 14.448955 4.328487 24 C 2.458086 6.737577 8.668010 5.389378 5.515268 25 C 6.440150 1.321899 1.355336 11.800374 4.085013 26 C 3.735951 7.973080 9.819400 4.831777 6.818202 27 C 2.840966 6.460190 8.564313 4.832479 5.545679 28 C 4.873690 8.819371 10.745466 3.509287 7.911226 29 C 4.223581 7.473561 9.607433 3.509909 6.839733 30 C 5.069438 8.597618 10.649730 2.595193 7.921461 31 C 6.470616 9.728375 11.796129 1.159968 9.242883 32 H 3.327891 4.961263 5.978552 10.939910 2.140846 33 H 2.962039 2.720163 4.199036 9.365035 2.164533 34 H 3.988908 3.304957 3.917117 10.994539 2.197698 35 H 2.807878 5.334176 7.110252 9.346131 2.829651 36 H 4.068374 5.512141 6.830556 11.090783 2.771192 37 H 3.275117 6.411626 7.883626 10.194369 3.500348 38 H 3.768763 1.993184 4.083153 9.650562 1.934901 39 H 5.246342 3.541897 4.828586 11.462973 2.713067 40 H 7.577764 5.921287 5.385474 15.026326 4.725859 41 H 7.554436 5.219718 5.571445 13.929298 4.711314 42 H 6.373581 3.227732 2.152703 12.893983 3.924781 43 H 3.356631 7.350132 8.731314 7.731066 5.807645 44 H 7.161668 2.101098 2.150310 11.999272 4.923988 45 H 4.090995 8.430007 10.129687 5.633763 7.125681 46 H 2.471788 5.645140 7.815815 5.650269 4.742731 47 H 5.836447 9.800462 11.667073 3.491821 8.899252 48 H 4.855994 7.557875 9.746095 3.492575 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393862 3.839507 4.492046 17 C 3.566389 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410194 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862402 5.831681 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829587 2.528447 3.456231 6.032831 5.413414 22 C 3.915481 4.550158 6.181600 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521582 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082591 6.531209 6.171636 26 C 6.159975 6.701193 8.326041 6.588366 4.722530 27 C 5.225220 5.707772 7.007961 5.441394 4.126026 28 C 7.353708 7.814521 9.423604 7.673769 5.972424 29 C 6.586581 6.977953 8.276335 6.709238 5.510735 30 C 7.537883 7.935848 9.402859 7.727173 6.302620 31 C 8.918587 9.259378 10.704543 9.041166 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863496 4.224627 3.071142 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714041 3.780125 3.754701 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161222 5.067867 3.424289 5.643457 6.474512 41 H 5.624889 5.706664 3.422489 5.391187 7.023710 42 H 4.987573 2.864245 3.752473 6.271986 5.568174 43 H 4.950375 5.420826 7.181149 5.813846 3.495998 44 H 6.467617 4.458131 4.880595 7.254556 7.021238 45 H 6.338678 6.919280 8.607020 6.861755 4.846114 46 H 4.581846 5.060416 6.146645 4.726500 3.725674 47 H 8.289196 8.740419 10.415001 8.629797 6.866145 48 H 7.053628 7.377347 8.512021 7.063632 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510826 4.147677 6.837618 4.230613 4.780771 22 C 6.655097 7.280236 1.367515 8.010438 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769319 1.475714 9.253534 9.142173 25 C 4.683040 4.173643 7.310929 5.294668 4.836390 26 C 9.123622 9.133870 2.510061 10.488925 10.501125 27 C 8.072782 7.528454 2.483908 9.379332 8.906636 28 C 10.312725 10.122477 3.780504 11.670744 11.502620 29 C 9.391455 8.693903 3.763538 10.679800 10.060451 30 C 10.434106 9.927460 4.269713 11.758906 11.304754 31 C 11.781782 11.146804 5.704916 13.091574 12.513646 32 H 2.751931 3.850038 4.310123 3.981664 4.820207 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160709 4.696614 4.203034 5.158416 35 H 4.565805 3.833890 4.109527 5.587753 4.990374 36 H 3.377847 3.005261 5.356390 4.164649 3.854491 37 H 4.558887 4.630795 4.321853 5.527157 5.584714 38 H 3.997519 2.873329 4.912444 5.045678 4.187598 39 H 3.350684 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411925 4.634024 7.088800 4.058833 5.147571 43 H 7.572316 8.317316 2.212293 8.917380 9.574533 44 H 5.567526 4.712714 8.037168 6.062597 5.266654 45 H 9.261735 9.535065 2.740362 10.627617 10.875139 46 H 7.295595 6.557486 2.672965 8.560001 7.927329 47 H 11.252223 11.157564 4.654903 12.617888 12.535420 48 H 9.716673 8.764540 4.630725 10.951186 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793626 8.843795 0.000000 24 C 7.841128 2.537993 9.783001 0.000000 25 C 2.091132 7.715564 5.337631 8.014531 0.000000 26 C 8.966720 3.031832 11.090277 1.400496 9.217631 27 C 7.909663 3.763456 9.720918 1.400251 7.721210 28 C 9.996835 4.411924 12.188687 2.421671 10.036228 29 C 9.057144 4.946486 10.951191 2.421943 8.676063 30 C 10.038544 5.208142 12.127065 2.794186 9.791629 31 C 11.270361 6.619394 13.398729 4.229411 10.871966 32 H 4.832635 4.221261 4.845959 5.693921 5.970424 33 H 3.239207 3.840993 6.110762 4.615212 3.884416 34 H 2.644659 4.517346 5.147156 5.954851 4.136157 35 H 6.343090 4.880192 5.736294 4.917813 6.513315 36 H 6.020113 5.791848 4.338276 6.412946 6.495576 37 H 6.910564 4.657283 5.956007 5.393511 7.551897 38 H 3.705137 5.655954 5.087984 5.587579 3.185213 39 H 4.597552 7.261054 3.369265 7.389153 4.185261 40 H 4.720484 8.515659 2.161347 9.973190 6.024604 41 H 5.585753 9.420155 2.144185 9.811627 5.310997 42 H 1.080328 6.933969 4.875629 8.211493 3.150494 43 H 7.625564 1.079879 9.813994 2.942752 8.520080 44 H 3.135364 8.552934 5.900868 8.604930 1.080400 45 H 9.182666 2.744865 11.344053 2.162148 9.658351 46 H 7.219921 4.025237 8.806459 2.146489 6.912387 47 H 10.897038 5.075218 13.184310 3.404368 10.998790 48 H 9.324437 5.884773 11.092367 3.404938 8.705349 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755565 4.825382 6.829809 6.063775 6.962670 34 H 7.021079 6.359791 8.228122 7.669736 8.514577 35 H 6.211723 4.761076 7.162919 5.941605 7.047788 36 H 7.669632 6.422063 8.738477 7.660654 8.735785 37 H 6.492794 5.654239 7.607122 6.900876 7.786332 38 H 6.947044 5.176123 7.788352 6.252189 7.487620 39 H 8.782181 6.970316 9.663047 8.043111 9.335719 40 H 11.150582 10.206544 12.381127 11.534262 12.557969 41 H 11.193361 9.448707 12.122122 10.523921 11.818889 42 H 9.268762 8.446102 10.381114 9.651243 10.555566 43 H 2.929753 4.299349 4.258230 5.300103 5.283165 44 H 9.811746 8.161095 10.523044 8.996807 10.151577 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276945 3.312132 0.000000 34 H 9.878817 2.593863 1.778320 0.000000 35 H 8.297137 3.058463 4.282394 4.730455 0.000000 36 H 10.023436 2.492838 4.743554 4.531049 1.775913 37 H 9.105247 2.474573 4.897820 4.856647 1.774434 38 H 8.654488 4.034882 2.571812 3.478964 3.480639 39 H 10.486108 4.305560 4.508529 4.617703 3.518804 40 H 13.917342 4.512081 6.141394 4.678339 6.463629 41 H 12.964239 5.796005 6.571736 6.158344 5.545976 42 H 11.835652 4.756171 3.632455 2.540780 6.741898 43 H 6.623134 5.156666 4.671492 5.291629 5.938293 44 H 11.136705 6.907493 4.774632 5.187816 7.120302 45 H 4.583693 6.828594 6.010760 7.074245 6.644166 46 H 4.597578 5.588907 4.280170 5.824752 3.959149 47 H 2.675653 8.947839 7.744598 9.086284 8.163110 48 H 2.675797 8.059327 6.514368 8.172782 6.186798 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149871 4.689408 2.394780 0.000000 40 H 4.973082 6.181359 6.023018 4.948314 0.000000 41 H 4.518756 6.285516 4.734760 2.494155 4.297952 42 H 6.246250 7.042845 4.522384 5.255260 4.317018 43 H 6.830495 5.623955 6.644438 8.318928 9.355293 44 H 7.183230 8.308084 3.709125 4.560072 6.823410 45 H 7.949813 6.655640 7.499283 9.293991 11.201522 46 H 5.630124 5.099320 4.217415 5.943338 9.439506 47 H 9.706588 8.493262 8.834697 10.723939 13.291027 48 H 7.930827 7.348412 6.307390 8.008322 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463363 7.604932 0.000000 44 H 5.541750 4.166382 9.360433 0.000000 45 H 11.636933 9.362775 2.295601 10.334175 0.000000 46 H 8.425468 7.825602 4.765770 7.322250 4.294798 47 H 13.175195 11.234725 4.715170 11.495829 2.455000 48 H 10.459455 10.012149 6.316033 8.902868 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0272849632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851648751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003343 -0.000002231 2 9 0.000000362 -0.000002232 -0.000000419 3 9 -0.000000390 0.000001929 0.000000381 4 8 -0.000000299 0.000001654 0.000000531 5 7 0.000000236 -0.000000888 0.000003306 6 7 -0.000000023 -0.000000444 -0.000001578 7 7 0.000000126 0.000000739 0.000004209 8 7 0.000000109 -0.000000818 0.000005345 9 7 -0.000000264 0.000001884 -0.000000558 10 6 -0.000000065 0.000000187 0.000000198 11 6 0.000000053 -0.000000402 -0.000001684 12 6 0.000000223 -0.000001252 0.000001417 13 6 -0.000000151 0.000000600 0.000000281 14 6 -0.000000265 0.000001142 -0.000002967 15 6 0.000000158 -0.000001185 -0.000001849 16 6 0.000000183 -0.000000534 -0.000000134 17 6 -0.000000393 0.000002348 0.000000555 18 6 0.000000251 -0.000001436 -0.000001654 19 6 -0.000000014 -0.000000198 -0.000000039 20 6 -0.000000437 0.000002807 0.000000604 21 6 0.000000344 -0.000001755 0.000003957 22 6 0.000000498 -0.000003171 -0.000002089 23 6 -0.000000187 0.000001494 0.000000462 24 6 0.000000058 -0.000000779 -0.000001519 25 6 0.000000022 0.000000637 0.000005373 26 6 0.000000300 -0.000001646 -0.000001910 27 6 -0.000000149 0.000000841 -0.000000809 28 6 0.000000173 -0.000000951 -0.000001818 29 6 -0.000000152 0.000001514 -0.000000486 30 6 -0.000000036 0.000000609 -0.000000999 31 6 -0.000000481 0.000001264 -0.000000578 32 1 0.000000208 -0.000001375 -0.000002118 33 1 0.000000263 -0.000001442 0.000001562 34 1 0.000000445 -0.000002486 0.000001033 35 1 -0.000000420 0.000002105 -0.000002641 36 1 -0.000000358 0.000001693 -0.000002975 37 1 -0.000000201 0.000000674 -0.000004315 38 1 -0.000000204 0.000001744 0.000001853 39 1 -0.000000538 0.000003326 0.000000785 40 1 0.000000209 -0.000001170 -0.000000206 41 1 -0.000000693 0.000004113 0.000000888 42 1 0.000000503 -0.000002824 0.000003613 43 1 0.000000678 -0.000004248 -0.000002244 44 1 -0.000000129 0.000001597 0.000006392 45 1 0.000000448 -0.000002949 -0.000002480 46 1 -0.000000282 0.000001585 -0.000000437 47 1 0.000000222 -0.000001750 -0.000002039 48 1 -0.000000494 0.000002792 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000105 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -2.77D-11 DEPred=-2.86D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00169 0.00282 0.00310 0.00566 0.00718 Eigenvalues --- 0.00907 0.00982 0.01282 0.01481 0.01549 Eigenvalues --- 0.01749 0.01874 0.01977 0.02094 0.02105 Eigenvalues --- 0.02150 0.02163 0.02177 0.02196 0.02207 Eigenvalues --- 0.02213 0.02220 0.02232 0.02247 0.02259 Eigenvalues --- 0.02274 0.02286 0.02317 0.02329 0.02484 Eigenvalues --- 0.02525 0.02730 0.03033 0.03483 0.03948 Eigenvalues --- 0.04962 0.05284 0.05434 0.05576 0.05617 Eigenvalues --- 0.05720 0.06018 0.06500 0.06542 0.07149 Eigenvalues --- 0.07778 0.08283 0.08640 0.09324 0.12437 Eigenvalues --- 0.14437 0.15259 0.15558 0.15956 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16035 0.16095 0.16191 0.16440 0.17102 Eigenvalues --- 0.17516 0.19847 0.20563 0.21969 0.22129 Eigenvalues --- 0.22869 0.22923 0.23257 0.23897 0.24050 Eigenvalues --- 0.24233 0.24693 0.24858 0.25014 0.25272 Eigenvalues --- 0.25693 0.25882 0.26504 0.26621 0.27478 Eigenvalues --- 0.28769 0.29325 0.30026 0.30968 0.32084 Eigenvalues --- 0.32542 0.32834 0.34090 0.34517 0.34535 Eigenvalues --- 0.34640 0.34676 0.34893 0.35027 0.35079 Eigenvalues --- 0.35485 0.35491 0.35568 0.35648 0.35653 Eigenvalues --- 0.35734 0.35821 0.36052 0.36085 0.36243 Eigenvalues --- 0.36603 0.40383 0.41549 0.42148 0.42614 Eigenvalues --- 0.42923 0.43560 0.44231 0.45909 0.46567 Eigenvalues --- 0.46699 0.46904 0.47593 0.47770 0.47885 Eigenvalues --- 0.48154 0.49349 0.49684 0.50450 0.52221 Eigenvalues --- 0.52590 0.53543 0.55477 0.56470 0.61417 Eigenvalues --- 0.64537 0.65676 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.00216614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50253 0.49747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13919 0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 0.00000 3.12248 D5 -2.84256 0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75685 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35650 -0.00000 0.00000 0.00001 0.00001 1.35652 D8 3.03736 -0.00000 -0.00000 -0.00001 -0.00001 3.03734 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00993 D10 -1.02818 -0.00000 -0.00001 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 -0.00001 -0.00001 -0.00002 1.05798 D12 3.12130 -0.00000 -0.00001 -0.00001 -0.00002 3.12128 D13 1.97291 -0.00000 -0.00001 -0.00002 -0.00003 1.97287 D14 -2.22410 -0.00000 -0.00001 -0.00002 -0.00003 -2.22413 D15 -0.16080 -0.00000 -0.00001 -0.00002 -0.00003 -0.16084 D16 -0.01610 0.00000 -0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 -0.00000 0.00000 0.00001 0.00002 0.11913 D20 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 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-0.00000 -0.00000 3.13841 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 -0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92651 -0.00000 -0.00000 0.00002 0.00001 -2.92650 D90 0.21673 -0.00000 -0.00000 0.00002 0.00001 0.21674 D91 0.22981 -0.00000 -0.00001 0.00002 0.00001 0.22983 D92 -2.91014 -0.00000 -0.00001 0.00002 0.00001 -2.91013 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.074585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762560 -1.702609 2.596037 2 9 0 -3.549745 -0.996940 1.767324 3 9 0 -6.992060 -0.956253 -1.398050 4 8 0 -0.814852 0.235611 -1.266413 5 7 0 -2.118005 2.018925 0.700421 6 7 0 1.555448 -1.053174 0.250012 7 7 0 -1.848163 2.725569 -0.421912 8 7 0 -3.657585 3.572024 0.623968 9 7 0 8.632068 0.992232 -1.669912 10 6 0 -1.513919 -0.222730 -0.135129 11 6 0 -0.878887 -1.581452 0.288223 12 6 0 -1.366047 0.817233 1.003281 13 6 0 -2.998718 -0.432971 -0.467660 14 6 0 -0.818768 -2.562047 -0.887474 15 6 0 0.489171 -1.409242 0.897573 16 6 0 -3.943089 -0.804530 0.487827 17 6 0 -3.470886 -0.248755 -1.767165 18 6 0 2.658566 -0.984785 1.075108 19 6 0 -5.286271 -0.986600 0.208970 20 6 0 -4.810122 -0.420902 -2.100113 21 6 0 -3.202443 2.529620 1.300650 22 6 0 2.416987 -1.301255 2.383383 23 6 0 -5.695597 -0.786913 -1.100044 24 6 0 3.953522 -0.574079 0.498793 25 6 0 -2.798468 3.644447 -0.421790 26 6 0 5.151769 -0.726341 1.207603 27 6 0 3.989667 -0.016994 -0.785362 28 6 0 6.357032 -0.323139 0.655836 29 6 0 5.189571 0.387707 -1.348628 30 6 0 6.378887 0.237054 -0.626882 31 6 0 7.624970 0.654430 -1.203898 32 1 0 -1.530679 -1.998288 1.060837 33 1 0 -0.311731 1.081046 1.105886 34 1 0 -1.733465 0.429169 1.952143 35 1 0 -0.159698 -2.178707 -1.667176 36 1 0 -1.814752 -2.714479 -1.309946 37 1 0 -0.436467 -3.527453 -0.547847 38 1 0 -1.011845 1.182609 -1.366708 39 1 0 -2.757863 0.030856 -2.532843 40 1 0 -5.983275 -1.271841 0.986462 41 1 0 -5.164098 -0.275471 -3.113366 42 1 0 -3.611587 2.120390 2.212921 43 1 0 3.101849 -1.308121 3.218282 44 1 0 -2.866358 4.390512 -1.200277 45 1 0 5.152437 -1.174183 2.195072 46 1 0 3.063244 0.096721 -1.335560 47 1 0 7.280175 -0.445800 1.210585 48 1 0 5.209117 0.820714 -2.342270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447550 0.000000 3 F 8.754651 4.676620 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073542 3.504797 6.083722 2.957507 0.000000 6 N 2.560131 5.326198 8.705481 3.094969 4.809877 7 N 5.960926 4.641681 6.400651 2.825031 1.353436 8 N 7.158805 4.711085 5.975999 4.773502 2.188211 9 N 9.348243 12.812804 15.747504 9.485757 11.056068 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108516 6.372227 2.392219 3.829887 12 C 3.662983 2.939987 6.368961 2.406992 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855147 14 C 3.920980 4.117736 6.399125 2.823207 5.019435 15 C 1.745161 4.152024 7.838616 3.014772 4.311446 16 C 5.233949 1.352351 3.588283 3.734316 3.368683 17 C 6.250863 3.613670 3.610466 2.745884 3.614089 18 C 2.534430 6.246794 9.962525 4.363109 5.654936 19 C 6.542103 2.333259 2.343746 4.864580 4.394612 20 C 7.399417 4.108215 2.353794 4.133793 4.587291 21 C 5.942308 3.574217 5.813388 4.189614 1.340555 22 C 1.715644 6.006165 10.146350 5.111531 5.867036 23 C 7.497153 3.587561 1.341007 4.989480 4.890150 24 C 3.981740 7.621483 11.115298 5.148684 6.605132 25 C 7.097831 5.186435 6.301248 4.033395 2.089188 26 C 4.705954 8.723694 12.422353 6.530442 7.787383 27 C 4.968841 8.019927 11.038837 4.835145 6.607282 28 C 6.079921 9.991678 13.521003 7.446017 8.792810 29 C 6.287148 9.380940 12.255644 6.006912 7.762741 30 C 6.759633 10.287502 13.446223 7.222111 8.782595 31 C 8.190715 11.680301 14.706786 8.450439 10.020671 32 H 2.775466 2.361874 6.079362 3.304361 4.075887 33 H 3.335174 3.903877 7.419372 2.568208 2.075246 34 H 3.345028 2.316639 6.387175 3.352673 2.059613 35 H 4.387735 4.968378 6.946077 2.533529 5.201980 36 H 4.787810 3.928070 5.468423 3.115241 5.151568 37 H 3.827758 4.632064 7.092934 3.849697 5.928580 38 H 5.213094 4.584051 6.351274 0.972456 2.489184 39 H 6.457839 4.491645 4.493391 2.328317 3.849134 40 H 6.948567 2.570484 2.608282 5.836133 5.084415 41 H 8.352202 5.191126 2.597541 4.752723 5.393320 42 H 5.821964 3.149624 5.825156 4.845604 2.128084 43 H 2.452566 6.815116 11.105013 6.151109 6.682494 44 H 8.044077 6.188563 6.756362 4.634248 3.130034 45 H 4.439710 8.714491 12.666760 7.041160 8.080176 46 H 4.897774 7.386176 10.110479 3.881199 5.889434 47 H 6.780734 10.858217 14.517652 8.492897 9.729385 48 H 7.108158 9.844302 12.365997 6.147196 8.023740 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612381 10.695663 12.765296 0.000000 10 C 3.202965 2.981011 4.423991 10.333090 0.000000 11 C 2.491290 4.471489 5.864487 10.045716 1.558402 12 C 3.549784 2.430093 3.603318 10.350792 1.548989 13 C 4.651895 3.361881 4.203064 11.779295 1.536036 14 C 3.034382 5.406966 6.926050 10.127359 2.553754 15 C 1.297330 4.929587 6.487176 8.869376 2.546891 16 C 5.509291 4.204514 4.387969 12.884827 2.574380 17 C 5.475411 3.645482 4.511178 12.166799 2.548321 18 C 1.379249 6.026475 7.801397 6.864871 4.410786 19 C 6.842166 5.098902 4.858590 14.183305 3.864265 20 C 6.814935 4.635713 4.969147 13.523110 3.842576 21 C 6.047956 2.199929 1.323503 12.298107 3.533837 22 C 2.314101 6.502037 7.984035 7.766371 4.791465 23 C 7.380461 5.253584 5.111364 14.448948 4.328487 24 C 2.458086 6.737575 8.668033 5.389378 5.515271 25 C 6.440151 1.321899 1.355337 11.800390 4.085009 26 C 3.735950 7.973082 9.819434 4.831777 6.818207 27 C 2.840966 6.460186 8.564329 4.832479 5.545682 28 C 4.873690 8.819375 10.745504 3.509287 7.911231 29 C 4.223581 7.473560 9.607454 3.509909 6.839736 30 C 5.069438 8.597620 10.649762 2.595193 7.921465 31 C 6.470615 9.728379 11.796165 1.159968 9.242887 32 H 3.327891 4.961266 5.978542 10.939910 2.140846 33 H 2.962055 2.720155 4.199042 9.365067 2.164534 34 H 3.988927 3.304958 3.917120 10.994571 2.197698 35 H 2.807876 5.334184 7.110236 9.346123 2.829652 36 H 4.068372 5.512153 6.830533 11.090776 2.771192 37 H 3.275113 6.411632 7.883612 10.194357 3.500348 38 H 3.768754 1.993186 4.083140 9.650556 1.934902 39 H 5.246337 3.541900 4.828543 11.462959 2.713068 40 H 7.577765 5.921313 5.385468 15.026330 4.725859 41 H 7.554431 5.219731 5.571397 13.929279 4.711315 42 H 6.373600 3.227732 2.152703 12.894039 3.924763 43 H 3.356631 7.350120 8.731336 7.731066 5.807645 44 H 7.161664 2.101098 2.150310 11.999278 4.923986 45 H 4.090994 8.430010 10.129725 5.633763 7.125686 46 H 2.471790 5.645132 7.815819 5.650269 4.742731 47 H 5.836446 9.800468 11.667117 3.491821 8.899258 48 H 4.855995 7.557873 9.746111 3.492575 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910755 3.075937 0.000000 15 C 1.507497 2.900034 3.870702 2.495206 0.000000 16 C 3.167457 3.088196 1.393861 3.839493 4.492048 17 C 3.566393 3.638963 1.394844 3.627520 4.912190 18 C 3.672706 4.410208 5.889779 4.293173 2.217647 19 C 4.448052 4.387813 2.448925 4.862387 5.831684 20 C 4.744010 4.798508 2.438489 4.688912 6.168098 21 C 4.829578 2.528447 3.456207 6.032815 5.413420 22 C 3.915481 4.550167 6.181604 4.770556 2.436343 23 C 5.075360 5.073684 2.792551 5.194204 6.529098 24 C 4.940781 5.521601 7.020512 5.352430 3.585841 25 C 5.612390 3.475024 4.082589 6.531204 6.171633 26 C 6.159974 6.701215 8.326044 6.588358 4.722530 27 C 5.225221 5.707789 7.007959 5.441393 4.126027 28 C 7.353707 7.814545 9.423606 7.673761 5.972424 29 C 6.586581 6.977972 8.276333 6.709235 5.510735 30 C 7.537882 7.935871 9.402859 7.727167 6.302620 31 C 8.918586 9.259402 10.704542 9.041159 7.719751 32 H 1.093397 2.820918 2.634703 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183622 2.624190 34 H 2.746184 1.089004 2.863494 4.224626 3.071153 35 H 2.167379 4.190737 3.542099 1.090530 2.755185 36 H 2.171114 4.245627 2.704903 1.092567 3.447440 37 H 2.163717 4.705998 4.018380 1.092479 2.726328 38 H 3.224362 2.424006 2.714047 3.780131 3.754692 39 H 3.753465 3.880685 2.130288 3.631869 4.938103 40 H 5.161218 5.067870 3.424289 5.643439 6.474515 41 H 5.624893 5.706661 3.422490 5.391189 7.023711 42 H 4.987560 2.864245 3.752437 6.271962 5.568183 43 H 4.950375 5.420835 7.181154 5.813845 3.495998 44 H 6.467614 4.458130 4.880598 7.254554 7.021232 45 H 6.338676 6.919302 8.607024 6.861745 4.846112 46 H 4.581848 5.060428 6.146641 4.726504 3.725675 47 H 8.289195 8.740445 10.415004 8.629787 6.866144 48 H 7.053630 7.377364 8.512017 7.063632 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796355 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510811 4.147640 6.837641 4.230592 4.780732 22 C 6.655106 7.280237 1.367515 8.010447 8.550313 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899981 7.769314 1.475714 9.253538 9.142168 25 C 4.683050 4.173632 7.310931 5.294678 4.836381 26 C 9.123630 9.133866 2.510061 10.488931 10.501121 27 C 8.072784 7.528446 2.483908 9.379332 8.906626 28 C 10.312733 10.122472 3.780504 11.670749 11.502614 29 C 9.391458 8.693893 3.763538 10.679799 10.060439 30 C 10.434111 9.927451 4.269713 11.758908 11.304744 31 C 11.781786 11.146795 5.704916 13.091575 12.513635 32 H 2.751930 3.850047 4.310124 3.981666 4.820217 33 H 4.138134 4.472477 3.618186 5.461288 5.724491 34 H 2.923811 4.160705 4.696636 4.203033 5.158412 35 H 4.565791 3.833885 4.109524 5.587736 4.990366 36 H 3.377827 3.005266 5.356388 4.164627 3.854491 37 H 4.558874 4.630798 4.321848 5.527143 5.584715 38 H 3.997526 2.873335 4.912431 5.045687 4.187605 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411891 4.633976 7.088833 4.058790 5.147515 43 H 7.572327 8.317318 2.212293 8.917393 9.574537 44 H 5.567541 4.712708 8.037163 6.062615 5.266653 45 H 9.261745 9.535063 2.740362 10.627625 10.875138 46 H 7.295594 6.557476 2.672964 8.559998 7.927317 47 H 11.252232 11.157559 4.654904 12.617895 12.535414 48 H 9.716674 8.764529 4.630725 10.951182 10.098782 21 22 23 24 25 21 C 0.000000 22 C 6.886646 0.000000 23 C 4.793593 8.843802 0.000000 24 C 7.841158 2.537993 9.783000 0.000000 25 C 2.091132 7.715564 5.337634 8.014537 0.000000 26 C 8.966760 3.031833 11.090277 1.400496 9.217644 27 C 7.909686 3.763455 9.720913 1.400251 7.721211 28 C 9.996878 4.411925 12.188686 2.421671 10.036244 29 C 9.057172 4.946485 10.951184 2.421943 8.676068 30 C 10.038582 5.208142 12.127060 2.794186 9.791641 31 C 11.270402 6.619394 13.398723 4.229411 10.871980 32 H 4.832624 4.221262 4.845965 5.693921 5.970421 33 H 3.239215 3.840997 6.110762 4.615234 3.884415 34 H 2.644661 4.517365 5.147154 5.954877 4.136158 35 H 6.343077 4.880190 5.736280 4.917808 6.513310 36 H 6.020088 5.791847 4.338264 6.412943 6.495572 37 H 6.910549 4.657281 5.956000 5.393504 7.551893 38 H 3.705125 5.655939 5.087992 5.587568 3.185206 39 H 4.597514 7.261051 3.369265 7.389144 4.185239 40 H 4.720471 8.515671 2.161347 9.973196 6.024621 41 H 5.585710 9.420155 2.144185 9.811618 5.310983 42 H 1.080328 6.934005 4.875577 8.211534 3.150495 43 H 7.625592 1.079879 9.814003 2.942751 8.520081 44 H 3.135364 8.552927 5.900879 8.604927 1.080400 45 H 9.182710 2.744867 11.344056 2.162148 9.658367 46 H 7.219932 4.025235 8.806451 2.146489 6.912380 47 H 10.897087 5.075220 13.184310 3.404368 10.998809 48 H 9.324460 5.884772 11.092357 3.404938 8.705350 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755590 4.825405 6.829837 6.063801 6.962699 34 H 7.021110 6.359814 8.228154 7.669761 8.514607 35 H 6.211715 4.761075 7.162911 5.941602 7.047781 36 H 7.669625 6.422062 8.738469 7.660652 8.735779 37 H 6.492782 5.654237 7.607109 6.900872 7.786323 38 H 6.947035 5.176112 7.788344 6.252180 7.487613 39 H 8.782173 6.970304 9.663037 8.043097 9.335706 40 H 11.150591 10.206546 12.381136 11.534264 12.557974 41 H 11.193353 9.448694 12.122111 10.523904 11.818874 42 H 9.268816 8.446134 10.381171 9.651280 10.555616 43 H 2.929755 4.299348 4.258231 5.300102 5.283165 44 H 9.811749 8.161087 10.523050 8.996802 10.151579 45 H 1.084277 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276976 3.312124 0.000000 34 H 9.878848 2.593858 1.778320 0.000000 35 H 8.297129 3.058463 4.282404 4.730458 0.000000 36 H 10.023429 2.492837 4.743556 4.531043 1.775913 37 H 9.105236 2.474573 4.897822 4.856646 1.774434 38 H 8.654482 4.034882 2.571808 3.478963 3.480644 39 H 10.486094 4.305571 4.508526 4.617699 3.518808 40 H 13.917347 4.512081 6.141397 4.678340 6.463610 41 H 12.964222 5.796016 6.571734 6.158339 5.545970 42 H 11.835705 4.756153 3.632467 2.540783 6.741879 43 H 6.623134 5.156667 4.671494 5.291648 5.938292 44 H 11.136709 6.907492 4.774628 5.187817 7.120298 45 H 4.583693 6.828593 6.010783 7.074277 6.644156 46 H 4.597578 5.588909 4.280188 5.824768 3.959154 47 H 2.675652 8.947837 7.744628 9.086318 8.163100 48 H 2.675797 8.059328 6.514393 8.172805 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979344 4.815214 0.000000 39 H 3.149889 4.689420 2.394783 0.000000 40 H 4.973056 6.181341 6.023027 4.948314 0.000000 41 H 4.518761 6.285521 4.734767 2.494155 4.297952 42 H 6.246213 7.042824 4.522371 5.255214 4.316982 43 H 6.830494 5.623952 6.644422 8.318925 9.355309 44 H 7.183231 8.308081 3.709119 4.560055 6.823433 45 H 7.949803 6.655624 7.499274 9.293984 11.201534 46 H 5.630128 5.099324 4.217401 5.943325 9.439505 47 H 9.706579 8.493246 8.834690 10.723929 13.291038 48 H 7.930827 7.348410 6.307381 8.008306 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043159 0.000000 43 H 10.463365 7.604976 0.000000 44 H 5.541743 4.166383 9.360426 0.000000 45 H 11.636928 9.362834 2.295606 10.334181 0.000000 46 H 8.425454 7.825620 4.765768 7.322235 4.294797 47 H 13.175185 11.234789 4.715173 11.495838 2.455000 48 H 10.459436 10.012180 6.316031 8.902859 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0272106140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850904829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 2225. 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 3.66D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3420 3117. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000437 -0.000003359 -0.000002302 2 9 0.000000356 -0.000002212 -0.000000311 3 9 -0.000000367 0.000001942 0.000000396 4 8 -0.000000309 0.000001613 0.000000625 5 7 -0.000000084 -0.000000891 0.000003065 6 7 -0.000000045 -0.000000447 -0.000001400 7 7 -0.000000036 0.000000439 0.000003796 8 7 0.000000449 -0.000000863 0.000005497 9 7 -0.000000522 0.000001841 -0.000000414 10 6 0.000000017 0.000000099 0.000000238 11 6 0.000000026 -0.000000293 -0.000001759 12 6 0.000000389 -0.000001338 0.000001373 13 6 -0.000000128 0.000000684 0.000000137 14 6 -0.000000255 0.000001100 -0.000003041 15 6 0.000000282 -0.000001171 -0.000001828 16 6 0.000000241 -0.000000526 0.000000014 17 6 -0.000000403 0.000002382 0.000000532 18 6 0.000000234 -0.000001419 -0.000001716 19 6 -0.000000166 -0.000000152 -0.000000149 20 6 -0.000000460 0.000002753 0.000000640 21 6 0.000000426 -0.000001483 0.000004164 22 6 0.000000556 -0.000003203 -0.000002094 23 6 -0.000000130 0.000001527 0.000000444 24 6 0.000000149 -0.000000822 -0.000001489 25 6 0.000000000 0.000000601 0.000005568 26 6 0.000000254 -0.000001661 -0.000002054 27 6 -0.000000175 0.000000912 -0.000000798 28 6 -0.000000031 -0.000001047 -0.000001696 29 6 -0.000000258 0.000001487 -0.000000412 30 6 -0.000000162 0.000000624 -0.000000983 31 6 0.000000054 0.000001402 -0.000000840 32 1 0.000000184 -0.000001381 -0.000002061 33 1 0.000000304 -0.000001416 0.000001603 34 1 0.000000378 -0.000002492 0.000001041 35 1 -0.000000418 0.000002115 -0.000002623 36 1 -0.000000360 0.000001676 -0.000002985 37 1 -0.000000183 0.000000675 -0.000004349 38 1 -0.000000253 0.000001801 0.000001847 39 1 -0.000000538 0.000003264 0.000000751 40 1 0.000000227 -0.000001140 -0.000000188 41 1 -0.000000676 0.000004090 0.000000906 42 1 0.000000485 -0.000002747 0.000003635 43 1 0.000000703 -0.000004222 -0.000002248 44 1 -0.000000168 0.000001568 0.000006378 45 1 0.000000452 -0.000002995 -0.000002447 46 1 -0.000000287 0.000001585 -0.000000443 47 1 0.000000291 -0.000001757 -0.000002026 48 1 -0.000000478 0.000002857 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001756 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 0.000000055 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 3.68D-11 DEPred=-4.07D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00176 0.00312 0.00359 0.00513 0.00639 Eigenvalues --- 0.00887 0.01012 0.01176 0.01474 0.01525 Eigenvalues --- 0.01759 0.01880 0.01985 0.02097 0.02105 Eigenvalues --- 0.02146 0.02161 0.02171 0.02196 0.02208 Eigenvalues --- 0.02213 0.02224 0.02233 0.02246 0.02258 Eigenvalues --- 0.02273 0.02286 0.02305 0.02328 0.02474 Eigenvalues --- 0.02518 0.02724 0.03094 0.03540 0.03960 Eigenvalues --- 0.04967 0.05276 0.05306 0.05552 0.05615 Eigenvalues --- 0.05708 0.06060 0.06461 0.06540 0.07090 Eigenvalues --- 0.07774 0.08407 0.08518 0.09327 0.12337 Eigenvalues --- 0.14742 0.15048 0.15455 0.15955 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16042 0.16105 0.16191 0.16420 0.17087 Eigenvalues --- 0.17574 0.19505 0.20398 0.21996 0.22198 Eigenvalues --- 0.22864 0.23154 0.23355 0.23977 0.24156 Eigenvalues --- 0.24251 0.24762 0.24846 0.25036 0.25181 Eigenvalues --- 0.25736 0.25890 0.26366 0.26689 0.27342 Eigenvalues --- 0.28619 0.29362 0.29860 0.30822 0.32049 Eigenvalues --- 0.32465 0.33005 0.33470 0.34517 0.34537 Eigenvalues --- 0.34569 0.34654 0.34688 0.34952 0.35134 Eigenvalues --- 0.35456 0.35490 0.35573 0.35619 0.35665 Eigenvalues --- 0.35756 0.35824 0.36051 0.36085 0.36247 Eigenvalues --- 0.36284 0.40590 0.41504 0.42174 0.42640 Eigenvalues --- 0.42951 0.43555 0.44385 0.46057 0.46492 Eigenvalues --- 0.46606 0.46842 0.47574 0.47826 0.47916 Eigenvalues --- 0.48115 0.49298 0.50220 0.50494 0.52114 Eigenvalues --- 0.52617 0.53556 0.55454 0.56478 0.60876 Eigenvalues --- 0.63932 0.65185 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.44948418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93497 0.06503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 -0.00000 0.00000 0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 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1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 -0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 -0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 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0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000023 0.000004 NO Predicted change in Energy=-1.757890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702619 2.596027 2 9 0 -3.549741 -0.996935 1.767324 3 9 0 -6.992066 -0.956246 -1.398039 4 8 0 -0.814857 0.235609 -1.266424 5 7 0 -2.118001 2.018920 0.700419 6 7 0 1.555447 -1.053179 0.250006 7 7 0 -1.848176 2.725558 -0.421920 8 7 0 -3.657561 3.572040 0.624003 9 7 0 8.632069 0.992241 -1.669898 10 6 0 -1.513919 -0.222734 -0.135138 11 6 0 -0.878888 -1.581457 0.288209 12 6 0 -1.366041 0.817227 1.003273 13 6 0 -2.998720 -0.432972 -0.467664 14 6 0 -0.818766 -2.562047 -0.887492 15 6 0 0.489169 -1.409250 0.897562 16 6 0 -3.943089 -0.804526 0.487828 17 6 0 -3.470892 -0.248759 -1.767168 18 6 0 2.658563 -0.984789 1.075105 19 6 0 -5.286273 -0.986593 0.208975 20 6 0 -4.810129 -0.420903 -2.100110 21 6 0 -3.202416 2.529631 1.300675 22 6 0 2.416980 -1.301262 2.383378 23 6 0 -5.695602 -0.786908 -1.100038 24 6 0 3.953520 -0.574080 0.498793 25 6 0 -2.798468 3.644449 -0.421776 26 6 0 5.151760 -0.726307 1.207621 27 6 0 3.989672 -0.017028 -0.785375 28 6 0 6.357024 -0.323103 0.655857 29 6 0 5.189577 0.387675 -1.348638 30 6 0 6.378887 0.237058 -0.626875 31 6 0 7.624971 0.654436 -1.203887 32 1 0 -1.530681 -1.998297 1.060820 33 1 0 -0.311725 1.081039 1.105874 34 1 0 -1.733455 0.429161 1.952136 35 1 0 -0.159696 -2.178704 -1.667191 36 1 0 -1.814750 -2.714478 -1.309966 37 1 0 -0.436466 -3.527455 -0.547869 38 1 0 -1.011856 1.182605 -1.366720 39 1 0 -2.757870 0.030849 -2.532849 40 1 0 -5.983275 -1.271830 0.986470 41 1 0 -5.164108 -0.275474 -3.113363 42 1 0 -3.611545 2.120408 2.212957 43 1 0 3.101839 -1.308129 3.218279 44 1 0 -2.866368 4.390515 -1.200263 45 1 0 5.152424 -1.174122 2.195102 46 1 0 3.063254 0.096660 -1.335587 47 1 0 7.280163 -0.445736 1.210621 48 1 0 5.209128 0.820657 -2.342291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073536 3.504788 6.083720 2.957508 0.000000 6 N 2.560130 5.326196 8.705483 3.094976 4.809874 7 N 5.960928 4.641666 6.400632 2.825028 1.353436 8 N 7.158792 4.711087 5.976031 4.773515 2.188211 9 N 9.348244 12.812799 15.747511 9.485762 11.056061 10 C 3.851188 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662977 2.939983 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920982 4.117748 6.399132 2.823204 5.019435 15 C 1.745161 4.152021 7.838615 3.014776 4.311444 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246787 9.962525 4.363115 5.654929 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399411 4.108216 2.353794 4.133793 4.587293 21 C 5.942293 3.574222 5.813419 4.189627 1.340555 22 C 1.715644 6.006155 10.146345 5.111536 5.867028 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115300 5.148690 6.605125 25 C 7.097827 5.186426 6.301250 4.033403 2.089188 26 C 4.705953 8.723683 12.422354 6.530444 7.787359 27 C 4.968842 8.019928 11.038843 4.835155 6.607294 28 C 6.079920 9.991667 13.521005 7.446019 8.792788 29 C 6.287149 9.380940 12.255652 6.006922 7.762751 30 C 6.759634 10.287496 13.446229 7.222117 8.782588 31 C 8.190716 11.680295 14.706793 8.450445 10.020664 32 H 2.775465 2.361880 6.079358 3.304361 4.075888 33 H 3.335173 3.903875 7.419372 2.568207 2.075247 34 H 3.345017 2.316636 6.387176 3.352672 2.059612 35 H 4.387737 4.968388 6.946088 2.533527 5.201979 36 H 4.787811 3.928086 5.468432 3.115235 5.151569 37 H 3.827762 4.632076 7.092940 3.849695 5.928580 38 H 5.213100 4.584047 6.351267 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328317 3.849140 40 H 6.948557 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393324 42 H 5.821942 3.149640 5.825205 4.845619 2.128084 43 H 2.452566 6.815104 11.105006 6.151113 6.682485 44 H 8.044076 6.188552 6.756356 4.634255 3.130033 45 H 4.439709 8.714475 12.666759 7.041161 8.080141 46 H 4.897777 7.386183 10.110488 3.881215 5.889465 47 H 6.780733 10.858202 14.517653 8.492898 9.729353 48 H 7.108160 9.844306 12.366008 6.147208 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695671 12.765279 0.000000 10 C 3.202965 2.981006 4.424003 10.333089 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549778 2.430094 3.603318 10.350782 1.548989 13 C 4.651897 3.361868 4.203085 11.779297 1.536036 14 C 3.034382 5.406960 6.926066 10.127359 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509291 4.204497 4.387984 12.884826 2.574380 17 C 5.475415 3.645471 4.511213 12.166807 2.548321 18 C 1.379249 6.026480 7.801385 6.864872 4.410785 19 C 6.842167 5.098883 4.858610 14.183306 3.864265 20 C 6.814938 4.635699 4.969185 13.523119 3.842576 21 C 6.047949 2.199929 1.323503 12.298085 3.533849 22 C 2.314101 6.502041 7.984016 7.766372 4.791463 23 C 7.380463 5.253566 5.111395 14.448954 4.328487 24 C 2.458086 6.737581 8.668018 5.389379 5.515270 25 C 6.440154 1.321899 1.355336 11.800390 4.085013 26 C 3.735952 7.973073 9.819396 4.831777 6.818202 27 C 2.840963 6.460212 8.564340 4.832479 5.545686 28 C 4.873691 8.819368 10.745467 3.509287 7.911226 29 C 4.223579 7.473585 9.607463 3.509909 6.839740 30 C 5.069438 8.597628 10.649746 2.595193 7.921465 31 C 6.470616 9.728388 11.796148 1.159968 9.242887 32 H 3.327890 4.961263 5.978552 10.939910 2.140846 33 H 2.962048 2.720162 4.199036 9.365054 2.164534 34 H 3.988917 3.304957 3.917117 10.994557 2.197698 35 H 2.807877 5.334178 7.110252 9.346124 2.829652 36 H 4.068373 5.512144 6.830556 11.090777 2.771193 37 H 3.275113 6.411627 7.883626 10.194358 3.500348 38 H 3.768764 1.993184 4.083152 9.650566 1.934901 39 H 5.246342 3.541895 4.828580 11.462970 2.713067 40 H 7.577765 5.921293 5.385481 15.026329 4.725859 41 H 7.554436 5.219719 5.571440 13.929292 4.711314 42 H 6.373589 3.227732 2.152703 12.894006 3.924780 43 H 3.356631 7.350125 8.731312 7.731069 5.807643 44 H 7.161671 2.101098 2.150310 11.999286 4.923989 45 H 4.090999 8.429989 10.129671 5.633763 7.125678 46 H 2.471784 5.645178 7.815856 5.650268 4.742742 47 H 5.836449 9.800452 11.667066 3.491821 8.899251 48 H 4.855991 7.557911 9.746137 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839502 4.492046 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410200 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829587 2.528447 3.456230 6.032831 5.413416 22 C 3.915481 4.550158 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194210 6.529097 24 C 4.940782 5.521591 7.020512 5.352431 3.585841 25 C 5.612394 3.475025 4.082593 6.531211 6.171636 26 C 6.159977 6.701194 8.326041 6.588371 4.722532 27 C 5.225217 5.707793 7.007965 5.441381 4.126025 28 C 7.353710 7.814525 9.423605 7.673772 5.972425 29 C 6.586578 6.977975 8.276339 6.709225 5.510734 30 C 7.537883 7.935861 9.402861 7.727168 6.302620 31 C 8.918586 9.259392 10.704545 9.041160 7.719751 32 H 1.093397 2.820921 2.634700 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863494 4.224627 3.071146 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753462 3.880687 2.130288 3.631864 4.938104 40 H 5.161221 5.067868 3.424289 5.643451 6.474513 41 H 5.624891 5.706663 3.422490 5.391188 7.023711 42 H 4.987572 2.864245 3.752470 6.271984 5.568177 43 H 4.950375 5.420825 7.181149 5.813847 3.495998 44 H 6.467617 4.458131 4.880598 7.254558 7.021236 45 H 6.338682 6.919272 8.607019 6.861767 4.846116 46 H 4.581841 5.060448 6.146651 4.726478 3.725672 47 H 8.289199 8.740418 10.415000 8.629803 6.866146 48 H 7.053625 7.377375 8.512026 7.063614 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510829 4.147672 6.837624 4.230615 4.780767 22 C 6.655099 7.280236 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769318 1.475714 9.253536 9.142172 25 C 4.683046 4.173643 7.310930 5.294674 4.836391 26 C 9.123623 9.133868 2.510061 10.488927 10.501124 27 C 8.072787 7.528454 2.483908 9.379336 8.906635 28 C 10.312727 10.122475 3.780505 11.670745 11.502619 29 C 9.391461 8.693902 3.763538 10.679803 10.060449 30 C 10.434110 9.927458 4.269714 11.758908 11.304752 31 C 11.781785 11.146802 5.704916 13.091576 12.513644 32 H 2.751930 3.850041 4.310124 3.981665 4.820211 33 H 4.138133 4.472479 3.618176 5.461287 5.724492 34 H 2.923810 4.160707 4.696622 4.203033 5.158414 35 H 4.565800 3.833889 4.109526 5.587747 4.990372 36 H 3.377840 3.005264 5.356390 4.164642 3.854492 37 H 4.558883 4.630797 4.321851 5.527153 5.584715 38 H 3.997520 2.873329 4.912441 5.045680 4.187599 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411925 4.634018 7.088809 4.058831 5.147564 43 H 7.572318 8.317316 2.212293 8.917383 9.574533 44 H 5.567533 4.712715 8.037167 6.062605 5.266657 45 H 9.261735 9.535065 2.740362 10.627618 10.875139 46 H 7.295602 6.557487 2.672965 8.560006 7.927328 47 H 11.252224 11.157562 4.654904 12.617889 12.535418 48 H 9.716680 8.764540 4.630725 10.951190 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793624 8.843797 0.000000 24 C 7.841139 2.537993 9.783002 0.000000 25 C 2.091132 7.715559 5.337636 8.014536 0.000000 26 C 8.966719 3.031831 11.090277 1.400496 9.217624 27 C 7.909690 3.763458 9.720919 1.400251 7.721235 28 C 9.996838 4.411924 12.188687 2.421671 10.036225 29 C 9.057173 4.946488 10.951191 2.421943 8.676089 30 C 10.038561 5.208143 12.127064 2.794186 9.791641 31 C 11.270381 6.619395 13.398728 4.229411 10.871980 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239207 3.840990 6.110762 4.615222 3.884415 34 H 2.644659 4.517349 5.147155 5.954862 4.136157 35 H 6.343090 4.880193 5.736290 4.917810 6.513317 36 H 6.020111 5.791849 4.338273 6.412944 6.495578 37 H 6.910563 4.657285 5.956006 5.393506 7.551899 38 H 3.705136 5.655948 5.087985 5.587579 3.185213 39 H 4.597547 7.261053 3.369265 7.389151 4.185258 40 H 4.720488 8.515662 2.161347 9.973193 6.024612 41 H 5.585748 9.420154 2.144185 9.811625 5.310997 42 H 1.080328 6.933973 4.875625 8.211506 3.150495 43 H 7.625565 1.079879 9.813996 2.942753 8.520074 44 H 3.135364 8.552928 5.900875 8.604932 1.080400 45 H 9.182654 2.744862 11.344054 2.162148 9.658332 46 H 7.219961 4.025240 8.806460 2.146489 6.912426 47 H 10.897035 5.075217 13.184310 3.404368 10.998779 48 H 9.324477 5.884775 11.092367 3.404938 8.705388 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148834 8.073795 7.527298 8.390852 33 H 5.755564 4.825410 6.829813 6.063802 6.962687 34 H 7.021083 6.359814 8.228128 7.669759 8.514593 35 H 6.211729 4.761061 7.162922 5.941591 7.047782 36 H 7.669637 6.422051 8.738480 7.660642 8.735780 37 H 6.492800 5.654221 7.607125 6.900858 7.786324 38 H 6.947039 5.176133 7.788348 6.252200 7.487624 39 H 8.782179 6.970314 9.663045 8.043109 9.335716 40 H 11.150583 10.206548 12.381130 11.534266 12.557972 41 H 11.193360 9.448704 12.122119 10.523916 11.818885 42 H 9.268765 8.446130 10.381121 9.651273 10.555585 43 H 2.929751 4.299353 4.258229 5.300107 5.283167 44 H 9.811735 8.161118 10.523038 8.996832 10.151587 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276963 3.312128 0.000000 34 H 9.878834 2.593860 1.778320 0.000000 35 H 8.297130 3.058463 4.282398 4.730455 0.000000 36 H 10.023430 2.492838 4.743555 4.531047 1.775913 37 H 9.105237 2.474573 4.897820 4.856647 1.774434 38 H 8.654493 4.034882 2.571813 3.478964 3.480641 39 H 10.486104 4.305564 4.508528 4.617701 3.518806 40 H 13.917345 4.512081 6.141395 4.678338 6.463622 41 H 12.964234 5.796009 6.571736 6.158342 5.545975 42 H 11.835674 4.756169 3.632456 2.540780 6.741897 43 H 6.623136 5.156666 4.671488 5.291632 5.938294 44 H 11.136718 6.907494 4.774630 5.187816 7.120304 45 H 4.583693 6.828598 6.010748 7.074241 6.644179 46 H 4.597578 5.588904 4.280211 5.824782 3.959122 47 H 2.675653 8.947841 7.744596 9.086286 8.163117 48 H 2.675796 8.059324 6.514404 8.172811 6.186776 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149879 4.689413 2.394779 0.000000 40 H 4.973073 6.181353 6.023020 4.948314 0.000000 41 H 4.518759 6.285519 4.734760 2.494155 4.297952 42 H 6.246245 7.042843 4.522383 5.255253 4.317019 43 H 6.830496 5.623957 6.644431 8.318926 9.355297 44 H 7.183234 8.308086 3.709125 4.560070 6.823420 45 H 7.949825 6.655656 7.499273 9.293989 11.201523 46 H 5.630104 5.099289 4.217435 5.943337 9.439512 47 H 9.706595 8.493270 8.834690 10.723936 13.291029 48 H 7.930809 7.348386 6.307407 8.008319 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043210 0.000000 43 H 10.463363 7.604937 0.000000 44 H 5.541751 4.166382 9.360425 0.000000 45 H 11.636933 9.362767 2.295593 10.334153 0.000000 46 H 8.425464 7.825640 4.765776 7.322288 4.294798 47 H 13.175192 11.234726 4.715167 11.495815 2.454999 48 H 10.459450 10.012188 6.316038 8.902907 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0269551433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848350658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.77D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1358 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3339 2794. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000586 -0.000003343 -0.000002255 2 9 0.000000342 -0.000002189 -0.000000441 3 9 -0.000000479 0.000001923 0.000000371 4 8 -0.000000261 0.000001655 0.000000556 5 7 0.000000277 -0.000000748 0.000003226 6 7 0.000000108 -0.000000371 -0.000001643 7 7 -0.000000030 0.000000445 0.000004517 8 7 -0.000000040 -0.000000489 0.000005368 9 7 -0.000000365 0.000001876 -0.000000482 10 6 -0.000000204 0.000000150 0.000000311 11 6 0.000000023 -0.000000386 -0.000001752 12 6 0.000000092 -0.000001063 0.000001397 13 6 -0.000000270 0.000000554 0.000000200 14 6 -0.000000274 0.000001177 -0.000002952 15 6 0.000000048 -0.000001230 -0.000001744 16 6 0.000000260 -0.000000497 -0.000000276 17 6 -0.000000201 0.000002309 0.000000802 18 6 0.000000276 -0.000001479 -0.000001601 19 6 0.000000051 -0.000000177 0.000000037 20 6 -0.000000468 0.000002799 0.000000545 21 6 0.000000789 -0.000002125 0.000003884 22 6 0.000000490 -0.000003153 -0.000002128 23 6 -0.000000143 0.000001502 0.000000500 24 6 0.000000043 -0.000000768 -0.000001579 25 6 0.000000023 0.000000618 0.000005204 26 6 0.000000228 -0.000001721 -0.000001964 27 6 -0.000000176 0.000000851 -0.000000676 28 6 0.000000194 -0.000001089 -0.000001726 29 6 -0.000000352 0.000001631 -0.000000523 30 6 -0.000000175 0.000000560 -0.000000869 31 6 -0.000000079 0.000001380 -0.000000806 32 1 0.000000241 -0.000001383 -0.000002139 33 1 0.000000242 -0.000001469 0.000001558 34 1 0.000000492 -0.000002470 0.000000993 35 1 -0.000000413 0.000002101 -0.000002654 36 1 -0.000000344 0.000001700 -0.000002972 37 1 -0.000000191 0.000000663 -0.000004318 38 1 -0.000000183 0.000001710 0.000001844 39 1 -0.000000582 0.000003284 0.000000754 40 1 0.000000187 -0.000001153 -0.000000211 41 1 -0.000000703 0.000004100 0.000000861 42 1 0.000000478 -0.000002761 0.000003656 43 1 0.000000648 -0.000004250 -0.000002269 44 1 -0.000000168 0.000001623 0.000006373 45 1 0.000000472 -0.000003041 -0.000002532 46 1 -0.000000279 0.000001668 -0.000000407 47 1 0.000000264 -0.000001824 -0.000002083 48 1 -0.000000477 0.000002900 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000115 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -2.86D-11 DEPred=-1.76D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00160 0.00320 0.00330 0.00532 0.00644 Eigenvalues --- 0.00894 0.01010 0.01180 0.01493 0.01525 Eigenvalues --- 0.01750 0.01886 0.01979 0.02099 0.02107 Eigenvalues --- 0.02150 0.02163 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02221 0.02231 0.02249 0.02256 Eigenvalues --- 0.02275 0.02287 0.02304 0.02333 0.02484 Eigenvalues --- 0.02525 0.02724 0.03119 0.03642 0.03949 Eigenvalues --- 0.04966 0.05277 0.05447 0.05575 0.05614 Eigenvalues --- 0.05720 0.06081 0.06499 0.06568 0.07174 Eigenvalues --- 0.07761 0.08346 0.08464 0.09330 0.12390 Eigenvalues --- 0.14653 0.14987 0.15477 0.15949 0.15987 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16039 0.16106 0.16187 0.16468 0.17090 Eigenvalues --- 0.17552 0.19629 0.21104 0.21977 0.22247 Eigenvalues --- 0.22840 0.23145 0.23363 0.23923 0.24047 Eigenvalues --- 0.24299 0.24692 0.24855 0.25030 0.25274 Eigenvalues --- 0.25729 0.25897 0.26406 0.26610 0.27552 Eigenvalues --- 0.28803 0.29426 0.29929 0.30719 0.31996 Eigenvalues --- 0.32641 0.32946 0.34070 0.34507 0.34532 Eigenvalues --- 0.34564 0.34652 0.34696 0.34965 0.35102 Eigenvalues --- 0.35456 0.35490 0.35570 0.35631 0.35655 Eigenvalues --- 0.35736 0.35801 0.36052 0.36063 0.36262 Eigenvalues --- 0.36530 0.40632 0.41580 0.42176 0.42639 Eigenvalues --- 0.42965 0.43551 0.44210 0.45949 0.46597 Eigenvalues --- 0.46705 0.46845 0.47566 0.47821 0.48018 Eigenvalues --- 0.48083 0.49342 0.50174 0.50466 0.52049 Eigenvalues --- 0.52558 0.53553 0.55539 0.56463 0.61189 Eigenvalues --- 0.64127 0.65826 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.39756207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25264 0.74736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 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-3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.632490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702624 2.596029 2 9 0 -3.549739 -0.996924 1.767330 3 9 0 -6.992069 -0.956248 -1.398027 4 8 0 -0.814857 0.235598 -1.266429 5 7 0 -2.117996 2.018922 0.700405 6 7 0 1.555446 -1.053179 0.250009 7 7 0 -1.848169 2.725554 -0.421938 8 7 0 -3.657553 3.572044 0.623979 9 7 0 8.632064 0.992260 -1.669889 10 6 0 -1.513919 -0.222738 -0.135140 11 6 0 -0.878889 -1.581460 0.288214 12 6 0 -1.366038 0.817230 1.003265 13 6 0 -2.998720 -0.432975 -0.467662 14 6 0 -0.818769 -2.562055 -0.887484 15 6 0 0.489168 -1.409251 0.897566 16 6 0 -3.943088 -0.804522 0.487833 17 6 0 -3.470894 -0.248768 -1.767166 18 6 0 2.658562 -0.984792 1.075106 19 6 0 -5.286273 -0.986589 0.208984 20 6 0 -4.810132 -0.420913 -2.100105 21 6 0 -3.202410 2.529638 1.300657 22 6 0 2.416982 -1.301268 2.383379 23 6 0 -5.695605 -0.786911 -1.100029 24 6 0 3.953519 -0.574079 0.498795 25 6 0 -2.798460 3.644446 -0.421801 26 6 0 5.151764 -0.726349 1.207605 27 6 0 3.989663 -0.016980 -0.785353 28 6 0 6.357028 -0.323140 0.655842 29 6 0 5.189568 0.387728 -1.348614 30 6 0 6.378884 0.237068 -0.626869 31 6 0 7.624966 0.654451 -1.203879 32 1 0 -1.530682 -1.998295 1.060827 33 1 0 -0.311720 1.081040 1.105863 34 1 0 -1.733451 0.429170 1.952131 35 1 0 -0.159699 -2.178716 -1.667185 36 1 0 -1.814753 -2.714486 -1.309956 37 1 0 -0.436469 -3.527462 -0.547856 38 1 0 -1.011853 1.182595 -1.366730 39 1 0 -2.757874 0.030834 -2.532850 40 1 0 -5.983274 -1.271820 0.986482 41 1 0 -5.164113 -0.275488 -3.113358 42 1 0 -3.611540 2.120421 2.212941 43 1 0 3.101842 -1.308135 3.218279 44 1 0 -2.866358 4.390507 -1.200291 45 1 0 5.152432 -1.174203 2.195068 46 1 0 3.063240 0.096740 -1.335550 47 1 0 7.280170 -0.445806 1.210591 48 1 0 5.209114 0.820747 -2.342251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073546 3.504789 6.083720 2.957507 0.000000 6 N 2.560131 5.326193 8.705483 3.094974 4.809868 7 N 5.960936 4.641667 6.400634 2.825027 1.353436 8 N 7.158803 4.711088 5.976030 4.773514 2.188211 9 N 9.348243 12.812792 15.747512 9.485760 11.056044 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662986 2.939983 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117749 6.399133 2.823203 5.019435 15 C 1.745161 4.152020 7.838614 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246785 9.962524 4.363116 5.654927 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587292 21 C 5.942303 3.574222 5.813417 4.189625 1.340555 22 C 1.715644 6.006154 10.146345 5.111540 5.867033 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621473 11.115300 5.148689 6.605118 25 C 7.097836 5.186427 6.301251 4.033401 2.089188 26 C 4.705954 8.723684 12.422354 6.530449 7.787373 27 C 4.968840 8.019916 11.038843 4.835147 6.607259 28 C 6.079920 9.991667 13.521006 7.446022 8.792796 29 C 6.287147 9.380929 12.255651 6.006914 7.762716 30 C 6.759632 10.287491 13.446229 7.222115 8.782575 31 C 8.190715 11.680289 14.706794 8.450443 10.020648 32 H 2.775464 2.361880 6.079357 3.304361 4.075889 33 H 3.335183 3.903874 7.419371 2.568208 2.075247 34 H 3.345026 2.316634 6.387175 3.352672 2.059612 35 H 4.387734 4.968389 6.946089 2.533524 5.201977 36 H 4.787808 3.928089 5.468434 3.115234 5.151569 37 H 3.827755 4.632078 7.092942 3.849693 5.928580 38 H 5.213105 4.584048 6.351269 0.972456 2.489185 39 H 6.457839 4.491646 4.493391 2.328317 3.849139 40 H 6.948556 2.570483 2.608283 5.836133 5.084407 41 H 8.352198 5.191126 2.597541 4.752723 5.393323 42 H 5.821952 3.149639 5.825200 4.845617 2.128084 43 H 2.452567 6.815103 11.105006 6.151118 6.682492 44 H 8.044085 6.188554 6.756358 4.634253 3.130033 45 H 4.439710 8.714480 12.666758 7.041168 8.080172 46 H 4.897773 7.386167 10.110487 3.881199 5.889406 47 H 6.780734 10.858205 14.517654 8.492904 9.729373 48 H 7.108157 9.844292 12.366007 6.147196 8.023709 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695652 12.765258 0.000000 10 C 3.202963 2.981006 4.424002 10.333085 0.000000 11 C 2.491290 4.471486 5.864496 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350769 1.548989 13 C 4.651896 3.361869 4.203084 11.779295 1.536036 14 C 3.034385 5.406958 6.926065 10.127367 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204498 4.387983 12.884822 2.574380 17 C 5.475414 3.645472 4.511210 12.166808 2.548321 18 C 1.379249 6.026477 7.801383 6.864871 4.410784 19 C 6.842166 5.098885 4.858609 14.183304 3.864265 20 C 6.814938 4.635701 4.969182 13.523121 3.842576 21 C 6.047944 2.199929 1.323503 12.298067 3.533848 22 C 2.314101 6.502046 7.984023 7.766370 4.791466 23 C 7.380463 5.253568 5.111393 14.448954 4.328487 24 C 2.458086 6.737574 8.668011 5.389378 5.515269 25 C 6.440147 1.321899 1.355336 11.800369 4.085013 26 C 3.735949 7.973086 9.819413 4.831777 6.818205 27 C 2.840968 6.460174 8.564300 4.832479 5.545677 28 C 4.873689 8.819376 10.745478 3.509287 7.911228 29 C 4.223582 7.473546 9.607421 3.509909 6.839731 30 C 5.069438 8.597613 10.649730 2.595193 7.921461 31 C 6.470616 9.728370 11.796129 1.159968 9.242883 32 H 3.327891 4.961264 5.978553 10.939911 2.140846 33 H 2.962041 2.720161 4.199036 9.365040 2.164534 34 H 3.988912 3.304957 3.917118 10.994545 2.197698 35 H 2.807879 5.334175 7.110249 9.346133 2.829651 36 H 4.068375 5.512144 6.830555 11.090785 2.771192 37 H 3.275117 6.411626 7.883626 10.194368 3.500348 38 H 3.768759 1.993183 4.083150 9.650558 1.934901 39 H 5.246342 3.541896 4.828577 11.462972 2.713068 40 H 7.577763 5.921295 5.385481 15.026326 4.725859 41 H 7.554436 5.219720 5.571437 13.929296 4.711314 42 H 6.373584 3.227732 2.152703 12.893989 3.924779 43 H 3.356631 7.350132 8.731321 7.731064 5.807646 44 H 7.161664 2.101098 2.150310 11.999263 4.923989 45 H 4.090992 8.430020 10.129710 5.633764 7.125685 46 H 2.471792 5.645112 7.815789 5.650269 4.742725 47 H 5.836445 9.800472 11.667092 3.491821 8.899256 48 H 4.855996 7.557852 9.746073 3.492574 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839503 4.492046 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410198 5.889778 4.293175 2.217647 19 C 4.448054 4.387811 2.448925 4.862399 5.831681 20 C 4.744008 4.798509 2.438489 4.688915 6.168098 21 C 4.829587 2.528447 3.456229 6.032830 5.413416 22 C 3.915481 4.550163 6.181602 4.770557 2.436343 23 C 5.075359 5.073683 2.792551 5.194212 6.529097 24 C 4.940782 5.521586 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159974 6.701204 8.326043 6.588360 4.722529 27 C 5.225222 5.707766 7.007959 5.441402 4.126027 28 C 7.353707 7.814530 9.423606 7.673764 5.972423 29 C 6.586582 6.977949 8.276333 6.709245 5.510736 30 C 7.537883 7.935851 9.402859 7.727174 6.302620 31 C 8.918587 9.259381 10.704543 9.041166 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863494 4.224627 3.071146 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780126 3.754699 39 H 3.753461 3.880687 2.130288 3.631863 4.938104 40 H 5.161221 5.067867 3.424289 5.643453 6.474511 41 H 5.624891 5.706662 3.422489 5.391189 7.023711 42 H 4.987572 2.864246 3.752467 6.271984 5.568178 43 H 4.950375 5.420831 7.181151 5.813845 3.495998 44 H 6.467617 4.458131 4.880599 7.254556 7.021236 45 H 6.338674 6.919295 8.607023 6.861742 4.846111 46 H 4.581850 5.060402 6.146641 4.726516 3.725676 47 H 8.289194 8.740432 10.415003 8.629788 6.866143 48 H 7.053632 7.377337 8.512018 7.063644 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510827 4.147670 6.837622 4.230613 4.780764 22 C 6.655099 7.280238 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769319 1.475714 9.253535 9.142173 25 C 4.683047 4.173643 7.310928 5.294675 4.836391 26 C 9.123625 9.133870 2.510061 10.488927 10.501125 27 C 8.072780 7.528453 2.483908 9.379330 8.906634 28 C 10.312727 10.122477 3.780504 11.670745 11.502620 29 C 9.391453 8.693901 3.763538 10.679798 10.060449 30 C 10.434106 9.927459 4.269713 11.758906 11.304753 31 C 11.781782 11.146803 5.704916 13.091574 12.513645 32 H 2.751930 3.850040 4.310123 3.981664 4.820210 33 H 4.138132 4.472479 3.618174 5.461287 5.724492 34 H 2.923809 4.160706 4.696620 4.203031 5.158413 35 H 4.565801 3.833889 4.109527 5.587749 4.990373 36 H 3.377843 3.005264 5.356390 4.164644 3.854493 37 H 4.558884 4.630797 4.321851 5.527154 5.584716 38 H 3.997521 2.873331 4.912441 5.045681 4.187601 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411922 4.634014 7.088808 4.058828 5.147559 43 H 7.572318 8.317318 2.212292 8.917383 9.574535 44 H 5.567535 4.712715 8.037165 6.062607 5.266658 45 H 9.261739 9.535066 2.740361 10.627619 10.875139 46 H 7.295591 6.557483 2.672965 8.559998 7.927327 47 H 11.252226 11.157565 4.654903 12.617891 12.535420 48 H 9.716670 8.764538 4.630725 10.951183 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793622 8.843797 0.000000 24 C 7.841132 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337636 8.014528 0.000000 26 C 8.966735 3.031833 11.090277 1.400496 9.217639 27 C 7.909653 3.763454 9.720917 1.400251 7.721194 28 C 9.996848 4.411925 12.188688 2.421671 10.036235 29 C 9.057135 4.946485 10.951189 2.421943 8.676047 30 C 10.038547 5.208141 12.127064 2.794186 9.791625 31 C 11.270364 6.619393 13.398728 4.229411 10.871961 32 H 4.832636 4.221261 4.845960 5.693920 5.970425 33 H 3.239207 3.840996 6.110762 4.615216 3.884415 34 H 2.644659 4.517354 5.147153 5.954857 4.136157 35 H 6.343088 4.880191 5.736291 4.917813 6.513313 36 H 6.020110 5.791847 4.338275 6.412946 6.495577 37 H 6.910563 4.657281 5.956007 5.393509 7.551897 38 H 3.705134 5.655952 5.087987 5.587576 3.185211 39 H 4.597544 7.261056 3.369265 7.389153 4.185256 40 H 4.720486 8.515661 2.161347 9.973190 6.024614 41 H 5.585745 9.420156 2.144185 9.811626 5.310996 42 H 1.080328 6.933980 4.875620 8.211500 3.150494 43 H 7.625573 1.079879 9.813997 2.942751 8.520082 44 H 3.135364 8.552934 5.900876 8.604925 1.080400 45 H 9.182690 2.744867 11.344054 2.162148 9.658368 46 H 7.219900 4.025235 8.806456 2.146489 6.912358 47 H 10.897058 5.075220 13.184311 3.404368 10.998803 48 H 9.324420 5.884771 11.092365 3.404938 8.705323 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804005 6.148838 8.073792 7.527301 8.390852 33 H 5.755577 4.825376 6.829820 6.063770 6.962674 34 H 7.021092 6.359788 8.228134 7.669734 8.514583 35 H 6.211717 4.761085 7.162914 5.941614 7.047789 36 H 7.669626 6.422071 8.738472 7.660661 8.735786 37 H 6.492783 5.654249 7.607113 6.900885 7.786332 38 H 6.947046 5.176113 7.788353 6.252180 7.487617 39 H 8.782181 6.970315 9.663047 8.043110 9.335718 40 H 11.150583 10.206542 12.381129 11.534260 12.557969 41 H 11.193360 9.448706 12.122121 10.523919 11.818888 42 H 9.268781 8.446096 10.381131 9.651238 10.555572 43 H 2.929755 4.299346 4.258231 5.300100 5.283163 44 H 9.811751 8.161075 10.523048 8.996787 10.151570 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878823 2.593863 1.778320 0.000000 35 H 8.297138 3.058463 4.282396 4.730455 0.000000 36 H 10.023437 2.492838 4.743555 4.531048 1.775913 37 H 9.105246 2.474573 4.897820 4.856648 1.774434 38 H 8.654485 4.034882 2.571812 3.478963 3.480639 39 H 10.486107 4.305563 4.508529 4.617701 3.518806 40 H 13.917342 4.512080 6.141394 4.678337 6.463624 41 H 12.964237 5.796008 6.571736 6.158340 5.545976 42 H 11.835658 4.756170 3.632457 2.540781 6.741895 43 H 6.623132 5.156666 4.671495 5.291637 5.938293 44 H 11.136697 6.907494 4.774630 5.187816 7.120300 45 H 4.583693 6.828591 6.010778 7.074264 6.644154 46 H 4.597578 5.588911 4.280153 5.824741 3.959169 47 H 2.675653 8.947836 7.744613 9.086300 8.163102 48 H 2.675797 8.059329 6.514358 8.172775 6.186812 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815210 0.000000 39 H 3.149877 4.689412 2.394781 0.000000 40 H 4.973076 6.181355 6.023021 4.948314 0.000000 41 H 4.518759 6.285519 4.734763 2.494155 4.297952 42 H 6.246245 7.042844 4.522381 5.255250 4.317015 43 H 6.830494 5.623952 6.644436 8.318930 9.355296 44 H 7.183232 8.308084 3.709123 4.560069 6.823422 45 H 7.949801 6.655621 7.499287 9.293991 11.201525 46 H 5.630139 5.099340 4.217397 5.943336 9.439503 47 H 9.706580 8.493248 8.834700 10.723939 13.291030 48 H 7.930839 7.348427 6.307377 8.008319 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463365 7.604946 0.000000 44 H 5.541752 4.166382 9.360433 0.000000 45 H 11.636932 9.362803 2.295608 10.334189 0.000000 46 H 8.425467 7.825584 4.765766 7.322217 4.294798 47 H 13.175194 11.234749 4.715172 11.495839 2.455000 48 H 10.459454 10.012135 6.316029 8.902837 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0271870969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850670098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2236 2110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000532 -0.000003400 -0.000002239 2 9 0.000000381 -0.000002201 -0.000000401 3 9 -0.000000314 0.000001945 0.000000425 4 8 -0.000000281 0.000001619 0.000000550 5 7 0.000000242 -0.000000775 0.000003296 6 7 0.000000000 -0.000000404 -0.000001576 7 7 -0.000000017 0.000000623 0.000003970 8 7 0.000000228 -0.000000762 0.000005566 9 7 -0.000000344 0.000001887 -0.000000494 10 6 -0.000000009 0.000000174 0.000000152 11 6 0.000000049 -0.000000369 -0.000001708 12 6 0.000000200 -0.000001328 0.000001445 13 6 -0.000000063 0.000000641 0.000000212 14 6 -0.000000249 0.000001126 -0.000002993 15 6 0.000000203 -0.000001198 -0.000001810 16 6 0.000000065 -0.000000574 -0.000000019 17 6 -0.000000411 0.000002305 0.000000512 18 6 0.000000208 -0.000001450 -0.000001773 19 6 0.000000004 -0.000000162 -0.000000005 20 6 -0.000000473 0.000002776 0.000000643 21 6 0.000000272 -0.000001668 0.000004054 22 6 0.000000493 -0.000003162 -0.000002051 23 6 -0.000000248 0.000001522 0.000000322 24 6 0.000000128 -0.000000782 -0.000001473 25 6 0.000000053 0.000000539 0.000005322 26 6 0.000000232 -0.000001704 -0.000001937 27 6 -0.000000177 0.000000844 -0.000000759 28 6 0.000000134 -0.000001047 -0.000001645 29 6 -0.000000270 0.000001573 -0.000000550 30 6 -0.000000155 0.000000607 -0.000000980 31 6 -0.000000172 0.000001343 -0.000000736 32 1 0.000000192 -0.000001371 -0.000002110 33 1 0.000000282 -0.000001451 0.000001549 34 1 0.000000454 -0.000002493 0.000001056 35 1 -0.000000421 0.000002108 -0.000002629 36 1 -0.000000357 0.000001698 -0.000002972 37 1 -0.000000208 0.000000680 -0.000004306 38 1 -0.000000248 0.000001749 0.000001858 39 1 -0.000000523 0.000003299 0.000000774 40 1 0.000000194 -0.000001145 -0.000000209 41 1 -0.000000678 0.000004093 0.000000900 42 1 0.000000575 -0.000002761 0.000003616 43 1 0.000000679 -0.000004246 -0.000002232 44 1 -0.000000141 0.000001594 0.000006367 45 1 0.000000456 -0.000002951 -0.000002525 46 1 -0.000000290 0.000001588 -0.000000438 47 1 0.000000267 -0.000001749 -0.000002045 48 1 -0.000000475 0.000002819 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000027 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= 3.18D-12 DEPred=-4.63D-11 R=-6.87D-02 Trust test=-6.87D-02 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00184 0.00308 0.00366 0.00520 0.00629 Eigenvalues --- 0.00893 0.00991 0.01227 0.01487 0.01527 Eigenvalues --- 0.01742 0.01884 0.01979 0.02094 0.02104 Eigenvalues --- 0.02150 0.02163 0.02177 0.02196 0.02209 Eigenvalues --- 0.02213 0.02221 0.02233 0.02248 0.02258 Eigenvalues --- 0.02275 0.02286 0.02307 0.02332 0.02483 Eigenvalues --- 0.02523 0.02718 0.03089 0.03540 0.03969 Eigenvalues --- 0.04978 0.05286 0.05392 0.05585 0.05615 Eigenvalues --- 0.05709 0.06052 0.06496 0.06546 0.07092 Eigenvalues --- 0.07813 0.08300 0.08540 0.09323 0.12374 Eigenvalues --- 0.14558 0.15277 0.15514 0.15954 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16039 0.16113 0.16184 0.16447 0.17105 Eigenvalues --- 0.17589 0.19630 0.20923 0.21990 0.22178 Eigenvalues --- 0.22865 0.23053 0.23295 0.23970 0.24167 Eigenvalues --- 0.24234 0.24730 0.24861 0.25032 0.25303 Eigenvalues --- 0.25673 0.25879 0.26463 0.26728 0.27394 Eigenvalues --- 0.28928 0.29307 0.30051 0.30920 0.32116 Eigenvalues --- 0.32513 0.32927 0.33771 0.34517 0.34531 Eigenvalues --- 0.34627 0.34675 0.34756 0.35020 0.35123 Eigenvalues --- 0.35464 0.35489 0.35572 0.35627 0.35658 Eigenvalues --- 0.35745 0.35799 0.36053 0.36075 0.36277 Eigenvalues --- 0.36485 0.40576 0.41532 0.42167 0.42647 Eigenvalues --- 0.42981 0.43580 0.44414 0.45944 0.46442 Eigenvalues --- 0.46640 0.46832 0.47597 0.47755 0.47889 Eigenvalues --- 0.48132 0.49288 0.49700 0.50470 0.52178 Eigenvalues --- 0.52603 0.53559 0.55482 0.56527 0.61426 Eigenvalues --- 0.64412 0.65570 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.59099740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77043 0.22957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 -0.00000 0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92649 -0.00000 -0.00001 -0.00000 -0.00001 -2.92650 D90 0.21674 -0.00000 -0.00001 -0.00000 -0.00001 0.21673 D91 0.22983 -0.00000 -0.00001 -0.00000 -0.00001 0.22982 D92 -2.91012 -0.00000 -0.00001 -0.00000 -0.00001 -2.91013 D93 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.760593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702619 2.596031 2 9 0 -3.549741 -0.996930 1.767327 3 9 0 -6.992066 -0.956247 -1.398035 4 8 0 -0.814856 0.235604 -1.266423 5 7 0 -2.118000 2.018923 0.700413 6 7 0 1.555447 -1.053177 0.250009 7 7 0 -1.848168 2.725560 -0.421926 8 7 0 -3.657567 3.572035 0.623978 9 7 0 8.632067 0.992249 -1.669897 10 6 0 -1.513919 -0.222734 -0.135136 11 6 0 -0.878888 -1.581457 0.288216 12 6 0 -1.366041 0.817231 1.003272 13 6 0 -2.998719 -0.432973 -0.467662 14 6 0 -0.818768 -2.562050 -0.887483 15 6 0 0.489169 -1.409248 0.897567 16 6 0 -3.943088 -0.804525 0.487831 17 6 0 -3.470891 -0.248762 -1.767166 18 6 0 2.658564 -0.984790 1.075106 19 6 0 -5.286272 -0.986592 0.208979 20 6 0 -4.810129 -0.420907 -2.100108 21 6 0 -3.202423 2.529629 1.300657 22 6 0 2.416983 -1.301264 2.383380 23 6 0 -5.695602 -0.786910 -1.100034 24 6 0 3.953520 -0.574080 0.498794 25 6 0 -2.798465 3.644446 -0.421793 26 6 0 5.151765 -0.726338 1.207608 27 6 0 3.989666 -0.016995 -0.785360 28 6 0 6.357028 -0.323132 0.655843 29 6 0 5.189571 0.387710 -1.348623 30 6 0 6.378886 0.237062 -0.626874 31 6 0 7.624969 0.654442 -1.203886 32 1 0 -1.530681 -1.998294 1.060829 33 1 0 -0.311724 1.081042 1.105872 34 1 0 -1.733455 0.429168 1.952136 35 1 0 -0.159699 -2.178710 -1.667184 36 1 0 -1.814752 -2.714482 -1.309955 37 1 0 -0.436468 -3.527458 -0.547856 38 1 0 -1.011850 1.182602 -1.366721 39 1 0 -2.757870 0.030844 -2.532847 40 1 0 -5.983274 -1.271827 0.986475 41 1 0 -5.164107 -0.275480 -3.113361 42 1 0 -3.611558 2.120406 2.212936 43 1 0 3.101844 -1.308131 3.218280 44 1 0 -2.866361 4.390510 -1.200282 45 1 0 5.152432 -1.174181 2.195076 46 1 0 3.063245 0.096718 -1.335561 47 1 0 7.280170 -0.445790 1.210595 48 1 0 5.209118 0.820719 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073543 3.504790 6.083720 2.957508 0.000000 6 N 2.560131 5.326196 8.705483 3.094973 4.809872 7 N 5.960932 4.641671 6.400639 2.825029 1.353436 8 N 7.158802 4.711084 5.976016 4.773509 2.188211 9 N 9.348243 12.812797 15.747510 9.485760 11.056055 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372227 2.392219 3.829887 12 C 3.662984 2.939984 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117746 6.399131 2.823204 5.019435 15 C 1.745161 4.152022 7.838615 3.014776 4.311444 16 C 5.233944 1.352351 3.588283 3.734315 3.368678 17 C 6.250861 3.613670 3.610466 2.745883 3.614091 18 C 2.534430 6.246788 9.962525 4.363114 5.654931 19 C 6.542098 2.333259 2.343746 4.864580 4.394608 20 C 7.399413 4.108215 2.353794 4.133792 4.587292 21 C 5.942304 3.574217 5.813404 4.189621 1.340555 22 C 1.715644 6.006158 10.146347 5.111537 5.867034 23 C 7.497148 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115299 5.148688 6.605124 25 C 7.097833 5.186428 6.301248 4.033399 2.089188 26 C 4.705954 8.723687 12.422354 6.530446 7.787373 27 C 4.968841 8.019922 11.038841 4.835149 6.607274 28 C 6.079920 9.991670 13.521005 7.446021 8.792799 29 C 6.287148 9.380935 12.255650 6.006916 7.762731 30 C 6.759633 10.287495 13.446228 7.222115 8.782584 31 C 8.190715 11.680294 14.706792 8.450443 10.020658 32 H 2.775465 2.361879 6.079359 3.304361 4.075889 33 H 3.335179 3.903875 7.419371 2.568208 2.075246 34 H 3.345025 2.316636 6.387175 3.352672 2.059612 35 H 4.387735 4.968386 6.946085 2.533526 5.201978 36 H 4.787809 3.928083 5.468430 3.115236 5.151569 37 H 3.827757 4.632075 7.092940 3.849695 5.928580 38 H 5.213100 4.584049 6.351271 0.972456 2.489185 39 H 6.457839 4.491645 4.493391 2.328317 3.849138 40 H 6.948560 2.570483 2.608283 5.836133 5.084409 41 H 8.352199 5.191126 2.597541 4.752723 5.393322 42 H 5.821955 3.149630 5.825182 4.845612 2.128084 43 H 2.452566 6.815108 11.105008 6.151115 6.682492 44 H 8.044081 6.188555 6.756357 4.634251 3.130033 45 H 4.439710 8.714482 12.666759 7.041165 8.080167 46 H 4.897774 7.386173 10.110485 3.881203 5.889427 47 H 6.780734 10.858208 14.517653 8.492901 9.729373 48 H 7.108158 9.844298 12.366005 6.147199 8.023729 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612382 10.695659 12.765275 0.000000 10 C 3.202964 2.981008 4.423997 10.333088 0.000000 11 C 2.491290 4.471487 5.864492 10.045717 1.558402 12 C 3.549778 2.430093 3.603318 10.350779 1.548989 13 C 4.651896 3.361873 4.203075 11.779296 1.536036 14 C 3.034384 5.406961 6.926059 10.127364 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509290 4.204503 4.387975 12.884825 2.574380 17 C 5.475413 3.645476 4.511198 12.166806 2.548321 18 C 1.379249 6.026477 7.801389 6.864872 4.410785 19 C 6.842166 5.098890 4.858599 14.183305 3.864265 20 C 6.814937 4.635705 4.969168 13.523117 3.842575 21 C 6.047949 2.199929 1.323503 12.298084 3.533843 22 C 2.314101 6.502043 7.984027 7.766371 4.791465 23 C 7.380463 5.253573 5.111380 14.448953 4.328487 24 C 2.458086 6.737576 8.668021 5.389378 5.515270 25 C 6.440150 1.321899 1.355337 11.800380 4.085011 26 C 3.735950 7.973082 9.819417 4.831778 6.818205 27 C 2.840966 6.460186 8.564318 4.832479 5.545681 28 C 4.873690 8.819374 10.745485 3.509287 7.911229 29 C 4.223581 7.473558 9.607441 3.509909 6.839735 30 C 5.069438 8.597618 10.649744 2.595193 7.921464 31 C 6.470616 9.728376 11.796145 1.159968 9.242886 32 H 3.327891 4.961265 5.978548 10.939910 2.140846 33 H 2.962047 2.720159 4.199039 9.365051 2.164534 34 H 3.988917 3.304957 3.917118 10.994555 2.197698 35 H 2.807878 5.334178 7.110244 9.346129 2.829651 36 H 4.068374 5.512148 6.830546 11.090782 2.771192 37 H 3.275115 6.411629 7.883620 10.194363 3.500348 38 H 3.768758 1.993185 4.083147 9.650558 1.934901 39 H 5.246341 3.541898 4.828564 11.462968 2.713067 40 H 7.577764 5.921300 5.385472 15.026328 4.725859 41 H 7.554435 5.219724 5.571421 13.929291 4.711314 42 H 6.373590 3.227732 2.152703 12.894010 3.924772 43 H 3.356631 7.350127 8.731326 7.731066 5.807646 44 H 7.161666 2.101098 2.150310 11.999273 4.923988 45 H 4.090994 8.430010 10.129708 5.633764 7.125684 46 H 2.471790 5.645132 7.815812 5.650269 4.742731 47 H 5.836446 9.800466 11.667096 3.491821 8.899256 48 H 4.855995 7.557870 9.746098 3.492575 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839500 4.492047 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410202 5.889778 4.293174 2.217647 19 C 4.448053 4.387812 2.448925 4.862395 5.831682 20 C 4.744008 4.798509 2.438489 4.688913 6.168098 21 C 4.829583 2.528447 3.456220 6.032824 5.413417 22 C 3.915481 4.550164 6.181602 4.770557 2.436343 23 C 5.075360 5.073683 2.792551 5.194209 6.529097 24 C 4.940782 5.521592 7.020512 5.352432 3.585841 25 C 5.612392 3.475025 4.082591 6.531207 6.171635 26 C 6.159975 6.701205 8.326043 6.588362 4.722530 27 C 5.225221 5.707779 7.007960 5.441395 4.126026 28 C 7.353708 7.814534 9.423606 7.673765 5.972424 29 C 6.586581 6.977961 8.276335 6.709238 5.510735 30 C 7.537883 7.935859 9.402860 7.727171 6.302620 31 C 8.918587 9.259390 10.704543 9.041163 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071148 35 H 2.167379 4.190734 3.542102 1.090530 2.755186 36 H 2.171114 4.245628 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780128 3.754696 39 H 3.753462 3.880686 2.130288 3.631864 4.938104 40 H 5.161220 5.067868 3.424289 5.643449 6.474513 41 H 5.624892 5.706662 3.422489 5.391188 7.023711 42 H 4.987567 2.864246 3.752455 6.271975 5.568179 43 H 4.950375 5.420832 7.181152 5.813846 3.495998 44 H 6.467616 4.458131 4.880598 7.254555 7.021235 45 H 6.338676 6.919293 8.607022 6.861748 4.846113 46 H 4.581848 5.060419 6.146644 4.726505 3.725675 47 H 8.289195 8.740433 10.415003 8.629791 6.866144 48 H 7.053630 7.377353 8.512020 7.063635 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510819 4.147658 6.837629 4.230603 4.780751 22 C 6.655101 7.280237 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683046 4.173638 7.310930 5.294674 4.836386 26 C 9.123626 9.133869 2.510061 10.488928 10.501124 27 C 8.072783 7.528451 2.483908 9.379332 8.906632 28 C 10.312729 10.122475 3.780504 11.670746 11.502618 29 C 9.391456 8.693899 3.763538 10.679800 10.060446 30 C 10.434109 9.927457 4.269713 11.758907 11.304751 31 C 11.781784 11.146801 5.704916 13.091575 12.513642 32 H 2.751931 3.850043 4.310123 3.981665 4.820212 33 H 4.138133 4.472478 3.618179 5.461287 5.724491 34 H 2.923810 4.160706 4.696625 4.203033 5.158413 35 H 4.565798 3.833887 4.109526 5.587744 4.990370 36 H 3.377838 3.005264 5.356390 4.164639 3.854492 37 H 4.558882 4.630797 4.321850 5.527151 5.584715 38 H 3.997523 2.873333 4.912437 5.045683 4.187603 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411908 4.634000 7.088817 4.058811 5.147542 43 H 7.572321 8.317318 2.212293 8.917386 9.574535 44 H 5.567535 4.712712 8.037165 6.062608 5.266655 45 H 9.261740 9.535065 2.740362 10.627621 10.875139 46 H 7.295594 6.557482 2.672965 8.560000 7.927324 47 H 11.252227 11.157563 4.654903 12.617892 12.535418 48 H 9.716673 8.764536 4.630725 10.951184 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886636 0.000000 23 C 4.793609 8.843799 0.000000 24 C 7.841142 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337634 8.014533 0.000000 26 C 8.966741 3.031833 11.090277 1.400496 9.217638 27 C 7.909672 3.763455 9.720916 1.400251 7.721208 28 C 9.996857 4.411925 12.188687 2.421671 10.036236 29 C 9.057155 4.946486 10.951188 2.421943 8.676062 30 C 10.038561 5.208142 12.127063 2.794186 9.791634 31 C 11.270380 6.619394 13.398727 4.229411 10.871971 32 H 4.832631 4.221261 4.845962 5.693920 5.970423 33 H 3.239210 3.840996 6.110762 4.615223 3.884415 34 H 2.644660 4.517356 5.147154 5.954864 4.136157 35 H 6.343083 4.880192 5.736287 4.917812 6.513312 36 H 6.020102 5.791847 4.338271 6.412945 6.495575 37 H 6.910557 4.657281 5.956005 5.393507 7.551895 38 H 3.705131 5.655947 5.087989 5.587573 3.185209 39 H 4.597533 7.261054 3.369265 7.389150 4.185250 40 H 4.720478 8.515664 2.161347 9.973193 6.024614 41 H 5.585731 9.420156 2.144185 9.811624 5.310990 42 H 1.080328 6.933988 4.875602 8.211513 3.150495 43 H 7.625579 1.079879 9.813998 2.942751 8.520082 44 H 3.135364 8.552932 5.900875 8.604928 1.080400 45 H 9.182690 2.744866 11.344055 2.162148 9.658361 46 H 7.219923 4.025236 8.806456 2.146489 6.912379 47 H 10.897063 5.075219 13.184311 3.404368 10.998800 48 H 9.324445 5.884772 11.092364 3.404938 8.705345 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755579 4.825392 6.829824 6.063786 6.962684 34 H 7.021095 6.359801 8.228138 7.669747 8.514592 35 H 6.211720 4.761078 7.162916 5.941606 7.047786 36 H 7.669628 6.422065 8.738473 7.660655 8.735784 37 H 6.492786 5.654239 7.607114 6.900875 7.786327 38 H 6.947040 5.176116 7.788348 6.252184 7.487616 39 H 8.782178 6.970312 9.663044 8.043106 9.335714 40 H 11.150586 10.206545 12.381131 11.534263 12.557971 41 H 11.193358 9.448703 12.122118 10.523915 11.818884 42 H 9.268790 8.446116 10.381143 9.651259 10.555590 43 H 2.929754 4.299348 4.258230 5.300102 5.283164 44 H 9.811748 8.161088 10.523048 8.996802 10.151577 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276960 3.312128 0.000000 34 H 9.878832 2.593861 1.778320 0.000000 35 H 8.297135 3.058463 4.282398 4.730456 0.000000 36 H 10.023434 2.492837 4.743555 4.531046 1.775913 37 H 9.105241 2.474573 4.897821 4.856647 1.774434 38 H 8.654485 4.034882 2.571810 3.478963 3.480640 39 H 10.486103 4.305566 4.508528 4.617700 3.518805 40 H 13.917344 4.512081 6.141395 4.678338 6.463619 41 H 12.964232 5.796010 6.571735 6.158341 5.545973 42 H 11.835678 4.756163 3.632461 2.540782 6.741889 43 H 6.623134 5.156666 4.671495 5.291639 5.938293 44 H 11.136705 6.907494 4.774629 5.187816 7.120299 45 H 4.583693 6.828593 6.010774 7.074263 6.644161 46 H 4.597578 5.588909 4.280175 5.824758 3.959155 47 H 2.675653 8.947837 7.744614 9.086302 8.163105 48 H 2.675797 8.059328 6.514377 8.172791 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815211 0.000000 39 H 3.149881 4.689414 2.394782 0.000000 40 H 4.973070 6.181352 6.023023 4.948314 0.000000 41 H 4.518760 6.285519 4.734765 2.494155 4.297952 42 H 6.246232 7.042836 4.522378 5.255236 4.317000 43 H 6.830494 5.623953 6.644430 8.318928 9.355301 44 H 7.183232 8.308083 3.709122 4.560064 6.823423 45 H 7.949807 6.655629 7.499280 9.293988 11.201527 46 H 5.630129 5.099324 4.217406 5.943333 9.439506 47 H 9.706583 8.493252 8.834694 10.723935 13.291032 48 H 7.930830 7.348413 6.307384 8.008316 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043187 0.000000 43 H 10.463364 7.604956 0.000000 44 H 5.541748 4.166382 9.360430 0.000000 45 H 11.636931 9.362807 2.295604 10.334180 0.000000 46 H 8.425463 7.825608 4.765769 7.322238 4.294798 47 H 13.175191 11.234759 4.715171 11.495835 2.455000 48 H 10.459448 10.012161 6.316032 8.902858 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272013576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850812511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 555. 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 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003392 -0.000002254 2 9 0.000000372 -0.000002207 -0.000000383 3 9 -0.000000315 0.000001940 0.000000419 4 8 -0.000000225 0.000001608 0.000000588 5 7 0.000000269 -0.000000981 0.000003164 6 7 0.000000080 -0.000000348 -0.000001563 7 7 -0.000000052 0.000000489 0.000003817 8 7 0.000000405 -0.000000716 0.000005477 9 7 -0.000000271 0.000001927 -0.000000520 10 6 -0.000000004 0.000000168 0.000000158 11 6 0.000000024 -0.000000368 -0.000001723 12 6 0.000000264 -0.000001335 0.000001445 13 6 -0.000000103 0.000000661 0.000000216 14 6 -0.000000249 0.000001118 -0.000003003 15 6 0.000000135 -0.000001232 -0.000001770 16 6 0.000000057 -0.000000568 -0.000000004 17 6 -0.000000413 0.000002320 0.000000509 18 6 0.000000220 -0.000001499 -0.000001702 19 6 0.000000024 -0.000000148 -0.000000009 20 6 -0.000000467 0.000002772 0.000000635 21 6 0.000000267 -0.000001437 0.000004068 22 6 0.000000507 -0.000003145 -0.000002112 23 6 -0.000000238 0.000001538 0.000000348 24 6 0.000000076 -0.000000779 -0.000001499 25 6 -0.000000133 0.000000596 0.000005559 26 6 0.000000283 -0.000001720 -0.000001957 27 6 -0.000000148 0.000000901 -0.000000802 28 6 0.000000156 -0.000001010 -0.000001789 29 6 -0.000000200 0.000001574 -0.000000443 30 6 -0.000000039 0.000000647 -0.000001018 31 6 -0.000000472 0.000001228 -0.000000606 32 1 0.000000188 -0.000001350 -0.000002109 33 1 0.000000290 -0.000001435 0.000001572 34 1 0.000000430 -0.000002495 0.000001057 35 1 -0.000000409 0.000002114 -0.000002645 36 1 -0.000000351 0.000001696 -0.000002971 37 1 -0.000000204 0.000000684 -0.000004313 38 1 -0.000000285 0.000001755 0.000001863 39 1 -0.000000536 0.000003269 0.000000754 40 1 0.000000194 -0.000001135 -0.000000208 41 1 -0.000000677 0.000004083 0.000000891 42 1 0.000000561 -0.000002771 0.000003667 43 1 0.000000674 -0.000004238 -0.000002246 44 1 -0.000000133 0.000001543 0.000006383 45 1 0.000000460 -0.000003019 -0.000002515 46 1 -0.000000285 0.000001626 -0.000000417 47 1 0.000000245 -0.000001800 -0.000002059 48 1 -0.000000499 0.000002869 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001757 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 0.000000062 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= -7.28D-12 DEPred=-3.76D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00148 0.00313 0.00393 0.00540 0.00642 Eigenvalues --- 0.00888 0.01019 0.01188 0.01493 0.01521 Eigenvalues --- 0.01745 0.01887 0.01980 0.02100 0.02106 Eigenvalues --- 0.02150 0.02162 0.02181 0.02197 0.02209 Eigenvalues --- 0.02213 0.02222 0.02232 0.02248 0.02257 Eigenvalues --- 0.02275 0.02287 0.02307 0.02332 0.02482 Eigenvalues --- 0.02523 0.02725 0.03123 0.03628 0.03982 Eigenvalues --- 0.04977 0.05281 0.05361 0.05578 0.05613 Eigenvalues --- 0.05705 0.06081 0.06485 0.06560 0.07094 Eigenvalues --- 0.07790 0.08376 0.08488 0.09326 0.12359 Eigenvalues --- 0.14669 0.15241 0.15470 0.15943 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16041 0.16108 0.16179 0.16471 0.17094 Eigenvalues --- 0.17627 0.19611 0.20854 0.21986 0.22232 Eigenvalues --- 0.22858 0.23178 0.23373 0.24024 0.24160 Eigenvalues --- 0.24279 0.24750 0.24854 0.25047 0.25193 Eigenvalues --- 0.25714 0.25891 0.26379 0.26732 0.27507 Eigenvalues --- 0.28830 0.29430 0.30051 0.30651 0.32092 Eigenvalues --- 0.32544 0.32950 0.33950 0.34518 0.34533 Eigenvalues --- 0.34598 0.34654 0.34710 0.35014 0.35115 Eigenvalues --- 0.35457 0.35490 0.35572 0.35632 0.35662 Eigenvalues --- 0.35752 0.35795 0.36054 0.36072 0.36294 Eigenvalues --- 0.36467 0.40534 0.41539 0.42163 0.42639 Eigenvalues --- 0.42935 0.43576 0.44338 0.46025 0.46545 Eigenvalues --- 0.46631 0.46839 0.47587 0.47785 0.47923 Eigenvalues --- 0.48123 0.49236 0.50223 0.50457 0.52149 Eigenvalues --- 0.52603 0.53548 0.55471 0.56487 0.61244 Eigenvalues --- 0.64179 0.65685 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.82694881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31901 0.68099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 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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 0.000011 0.000004 NO Predicted change in Energy=-1.651809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702629 2.596026 2 9 0 -3.549738 -0.996917 1.767331 3 9 0 -6.992071 -0.956243 -1.398022 4 8 0 -0.814858 0.235596 -1.266433 5 7 0 -2.117992 2.018921 0.700405 6 7 0 1.555445 -1.053181 0.250007 7 7 0 -1.848171 2.725551 -0.421941 8 7 0 -3.657548 3.572045 0.623986 9 7 0 8.632063 0.992267 -1.669883 10 6 0 -1.513918 -0.222739 -0.135143 11 6 0 -0.878890 -1.581462 0.288210 12 6 0 -1.366033 0.817228 1.003262 13 6 0 -2.998721 -0.432974 -0.467663 14 6 0 -0.818770 -2.562056 -0.887488 15 6 0 0.489167 -1.409254 0.897563 16 6 0 -3.943088 -0.804518 0.487835 17 6 0 -3.470895 -0.248771 -1.767167 18 6 0 2.658561 -0.984794 1.075105 19 6 0 -5.286273 -0.986583 0.208987 20 6 0 -4.810134 -0.420914 -2.100104 21 6 0 -3.202402 2.529639 1.300663 22 6 0 2.416980 -1.301272 2.383378 23 6 0 -5.695606 -0.786908 -1.100026 24 6 0 3.953518 -0.574080 0.498796 25 6 0 -2.798461 3.644445 -0.421798 26 6 0 5.151762 -0.726342 1.207609 27 6 0 3.989664 -0.016987 -0.785355 28 6 0 6.357025 -0.323131 0.655848 29 6 0 5.189568 0.387722 -1.348615 30 6 0 6.378883 0.237071 -0.626866 31 6 0 7.624966 0.654456 -1.203875 32 1 0 -1.530683 -1.998297 1.060823 33 1 0 -0.311716 1.081038 1.105857 34 1 0 -1.733444 0.429168 1.952129 35 1 0 -0.159698 -2.178717 -1.667188 36 1 0 -1.814753 -2.714486 -1.309962 37 1 0 -0.436472 -3.527464 -0.547861 38 1 0 -1.011856 1.182592 -1.366735 39 1 0 -2.757875 0.030828 -2.532852 40 1 0 -5.983274 -1.271811 0.986487 41 1 0 -5.164115 -0.275492 -3.113357 42 1 0 -3.611527 2.120423 2.212950 43 1 0 3.101840 -1.308139 3.218278 44 1 0 -2.866364 4.390505 -1.200289 45 1 0 5.152429 -1.174190 2.195075 46 1 0 3.063242 0.096727 -1.335556 47 1 0 7.280167 -0.445791 1.210600 48 1 0 5.209116 0.820737 -2.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754639 4.676620 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073544 3.504783 6.083720 2.957509 0.000000 6 N 2.560131 5.326193 8.705483 3.094975 4.809866 7 N 5.960939 4.641660 6.400629 2.825028 1.353436 8 N 7.158800 4.711080 5.976032 4.773517 2.188211 9 N 9.348243 12.812789 15.747514 9.485760 11.056038 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662985 2.939981 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117756 6.399135 2.823202 5.019435 15 C 1.745161 4.152020 7.838614 3.014779 4.311443 16 C 5.233940 1.352351 3.588283 3.734316 3.368675 17 C 6.250859 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246783 9.962524 4.363117 5.654924 19 C 6.542093 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133793 4.587295 21 C 5.942299 3.574215 5.813422 4.189628 1.340555 22 C 1.715644 6.006152 10.146343 5.111541 5.867030 23 C 7.497144 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621471 11.115300 5.148691 6.605114 25 C 7.097837 5.186419 6.301247 4.033403 2.089188 26 C 4.705953 8.723680 12.422353 6.530449 7.787365 27 C 4.968841 8.019916 11.038844 4.835149 6.607258 28 C 6.079920 9.991663 13.521006 7.446023 8.792787 29 C 6.287148 9.380928 12.255653 6.006915 7.762714 30 C 6.759633 10.287488 13.446230 7.222116 8.782569 31 C 8.190715 11.680286 14.706795 8.450443 10.020642 32 H 2.775464 2.361884 6.079355 3.304361 4.075889 33 H 3.335185 3.903874 7.419372 2.568206 2.075247 34 H 3.345021 2.316634 6.387178 3.352672 2.059612 35 H 4.387733 4.968394 6.946093 2.533524 5.201978 36 H 4.787808 3.928097 5.468436 3.115231 5.151569 37 H 3.827755 4.632084 7.092943 3.849693 5.928580 38 H 5.213109 4.584046 6.351265 0.972456 2.489187 39 H 6.457838 4.491646 4.493391 2.328317 3.849144 40 H 6.948554 2.570483 2.608283 5.836133 5.084404 41 H 8.352196 5.191126 2.597541 4.752723 5.393327 42 H 5.821945 3.149635 5.825211 4.845620 2.128084 43 H 2.452567 6.815100 11.105003 6.151120 6.682489 44 H 8.044087 6.188545 6.756351 4.634255 3.130033 45 H 4.439710 8.714476 12.666757 7.041168 8.080162 46 H 4.897774 7.386167 10.110488 3.881201 5.889410 47 H 6.780734 10.858201 14.517654 8.492904 9.729363 48 H 7.108158 9.844291 12.366010 6.147198 8.023710 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695651 12.765251 0.000000 10 C 3.202962 2.981005 4.424003 10.333083 0.000000 11 C 2.491290 4.471486 5.864496 10.045717 1.558402 12 C 3.549769 2.430094 3.603318 10.350762 1.548989 13 C 4.651896 3.361865 4.203086 11.779295 1.536036 14 C 3.034386 5.406958 6.926067 10.127369 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509289 4.204492 4.387980 12.884821 2.574380 17 C 5.475414 3.645471 4.511218 12.166809 2.548321 18 C 1.379249 6.026479 7.801379 6.864871 4.410784 19 C 6.842166 5.098878 4.858607 14.183303 3.864265 20 C 6.814938 4.635699 4.969190 13.523123 3.842575 21 C 6.047940 2.199929 1.323503 12.298058 3.533850 22 C 2.314101 6.502048 7.984019 7.766370 4.791465 23 C 7.380463 5.253563 5.111396 14.448955 4.328487 24 C 2.458086 6.737575 8.668007 5.389378 5.515267 25 C 6.440148 1.321899 1.355336 11.800367 4.085013 26 C 3.735950 7.973084 9.819403 4.831777 6.818203 27 C 2.840967 6.460179 8.564300 4.832479 5.545676 28 C 4.873690 8.819373 10.745468 3.509287 7.911226 29 C 4.223582 7.473550 9.607420 3.509909 6.839730 30 C 5.069438 8.597613 10.649724 2.595193 7.921460 31 C 6.470616 9.728370 11.796123 1.159968 9.242882 32 H 3.327891 4.961263 5.978552 10.939911 2.140846 33 H 2.962036 2.720163 4.199036 9.365030 2.164533 34 H 3.988906 3.304957 3.917117 10.994535 2.197698 35 H 2.807879 5.334176 7.110253 9.346134 2.829651 36 H 4.068375 5.512141 6.830557 11.090786 2.771192 37 H 3.275119 6.411626 7.883627 10.194372 3.500348 38 H 3.768762 1.993184 4.083153 9.650560 1.934901 39 H 5.246342 3.541898 4.828587 11.462974 2.713067 40 H 7.577763 5.921288 5.385475 15.026325 4.725859 41 H 7.554436 5.219719 5.571447 13.929299 4.711314 42 H 6.373579 3.227732 2.152703 12.893976 3.924781 43 H 3.356631 7.350134 8.731315 7.731065 5.807646 44 H 7.161666 2.101098 2.150310 11.999265 4.923989 45 H 4.090993 8.430016 10.129697 5.633763 7.125683 46 H 2.471790 5.645121 7.815795 5.650269 4.742726 47 H 5.836446 9.800468 11.667079 3.491821 8.899254 48 H 4.855995 7.557858 9.746076 3.492575 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839508 4.492046 17 C 3.566389 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410193 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862403 5.831681 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829588 2.528447 3.456232 6.032832 5.413414 22 C 3.915481 4.550159 6.181600 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194214 6.529096 24 C 4.940782 5.521580 7.020511 5.352435 3.585841 25 C 5.612394 3.475025 4.082592 6.531209 6.171636 26 C 6.159974 6.701196 8.326042 6.588363 4.722530 27 C 5.225221 5.707763 7.007959 5.441401 4.126027 28 C 7.353708 7.814522 9.423605 7.673767 5.972424 29 C 6.586582 6.977945 8.276333 6.709244 5.510735 30 C 7.537883 7.935844 9.402859 7.727175 6.302620 31 C 8.918587 9.259374 10.704542 9.041168 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071141 35 H 2.167379 4.190732 3.542108 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780125 3.754701 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624889 5.706664 3.422489 5.391187 7.023710 42 H 4.987573 2.864245 3.752473 6.271987 5.568174 43 H 4.950375 5.420828 7.181150 5.813846 3.495998 44 H 6.467617 4.458131 4.880596 7.254556 7.021238 45 H 6.338676 6.919286 8.607021 6.861748 4.846112 46 H 4.581848 5.060402 6.146642 4.726511 3.725675 47 H 8.289195 8.740423 10.415002 8.629793 6.866144 48 H 7.053630 7.377335 8.512018 7.063642 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147678 6.837616 4.230614 4.780773 22 C 6.655097 7.280237 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769319 1.475714 9.253534 9.142173 25 C 4.683041 4.173645 7.310928 5.294669 4.836391 26 C 9.123623 9.133870 2.510061 10.488925 10.501125 27 C 8.072780 7.528454 2.483908 9.379331 8.906636 28 C 10.312725 10.122478 3.780504 11.670744 11.502621 29 C 9.391453 8.693902 3.763538 10.679798 10.060451 30 C 10.434105 9.927460 4.269713 11.758905 11.304755 31 C 11.781781 11.146804 5.704916 13.091573 12.513647 32 H 2.751931 3.850037 4.310123 3.981664 4.820207 33 H 4.138132 4.472479 3.618170 5.461287 5.724493 34 H 2.923810 4.160709 4.696613 4.203033 5.158416 35 H 4.565806 3.833890 4.109527 5.587754 4.990375 36 H 3.377848 3.005261 5.356391 4.164650 3.854491 37 H 4.558888 4.630795 4.321853 5.527157 5.584714 38 H 3.997519 2.873329 4.912444 5.045678 4.187598 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411925 4.634025 7.088798 4.058834 5.147572 43 H 7.572316 8.317317 2.212293 8.917380 9.574533 44 H 5.567527 4.712716 8.037167 6.062598 5.266656 45 H 9.261736 9.535066 2.740361 10.627617 10.875139 46 H 7.295592 6.557485 2.672965 8.559999 7.927329 47 H 11.252224 11.157565 4.654903 12.617889 12.535420 48 H 9.716671 8.764540 4.630725 10.951184 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793627 8.843796 0.000000 24 C 7.841125 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337633 8.014528 0.000000 26 C 8.966723 3.031833 11.090277 1.400496 9.217635 27 C 7.909651 3.763455 9.720918 1.400251 7.721198 28 C 9.996836 4.411925 12.188688 2.421671 10.036230 29 C 9.057132 4.946485 10.951190 2.421943 8.676050 30 C 10.038538 5.208142 12.127064 2.794186 9.791624 31 C 11.270355 6.619393 13.398729 4.229411 10.871960 32 H 4.832636 4.221261 4.845958 5.693921 5.970424 33 H 3.239207 3.840994 6.110762 4.615209 3.884416 34 H 2.644659 4.517346 5.147156 5.954848 4.136157 35 H 6.343091 4.880191 5.736295 4.917814 6.513316 36 H 6.020114 5.791847 4.338277 6.412947 6.495576 37 H 6.910564 4.657282 5.956007 5.393512 7.551898 38 H 3.705137 5.655956 5.087984 5.587579 3.185213 39 H 4.597553 7.261055 3.369265 7.389154 4.185262 40 H 4.720485 8.515658 2.161347 9.973189 6.024605 41 H 5.585755 9.420155 2.144185 9.811627 5.310999 42 H 1.080328 6.933969 4.875630 8.211490 3.150494 43 H 7.625565 1.079879 9.813994 2.942751 8.520082 44 H 3.135364 8.552936 5.900870 8.604927 1.080400 45 H 9.182675 2.744866 11.344053 2.162148 9.658361 46 H 7.219903 4.025235 8.806458 2.146489 6.912367 47 H 10.897043 5.075219 13.184310 3.404368 10.998796 48 H 9.324420 5.884772 11.092367 3.404938 8.705330 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755568 4.825371 6.829810 6.063764 6.962666 34 H 7.021081 6.359783 8.228122 7.669728 8.514574 35 H 6.211720 4.761083 7.162917 5.941612 7.047790 36 H 7.669629 6.422069 8.738475 7.660660 8.735787 37 H 6.492790 5.654249 7.607119 6.900885 7.786335 38 H 6.947047 5.176117 7.788354 6.252184 7.487619 39 H 8.782182 6.970316 9.663048 8.043112 9.335720 40 H 11.150581 10.206542 12.381127 11.534260 12.557968 41 H 11.193362 9.448708 12.122123 10.523922 11.818890 42 H 9.268765 8.446091 10.381115 9.651231 10.555560 43 H 2.929754 4.299347 4.258230 5.300101 5.283164 44 H 9.811750 8.161083 10.523047 8.996794 10.151572 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276940 3.312132 0.000000 34 H 9.878813 2.593864 1.778320 0.000000 35 H 8.297139 3.058463 4.282393 4.730454 0.000000 36 H 10.023438 2.492838 4.743554 4.531049 1.775913 37 H 9.105250 2.474573 4.897819 4.856647 1.774434 38 H 8.654486 4.034882 2.571812 3.478964 3.480638 39 H 10.486108 4.305560 4.508529 4.617703 3.518804 40 H 13.917341 4.512081 6.141394 4.678338 6.463629 41 H 12.964240 5.796004 6.571737 6.158344 5.545977 42 H 11.835646 4.756171 3.632455 2.540780 6.741899 43 H 6.623133 5.156666 4.671494 5.291629 5.938292 44 H 11.136699 6.907493 4.774632 5.187816 7.120303 45 H 4.583693 6.828592 6.010768 7.074251 6.644159 46 H 4.597578 5.588909 4.280152 5.824739 3.959163 47 H 2.675653 8.947837 7.744602 9.086287 8.163106 48 H 2.675797 8.059328 6.514353 8.172771 6.186809 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149871 4.689407 2.394780 0.000000 40 H 4.973083 6.181360 6.023018 4.948314 0.000000 41 H 4.518756 6.285515 4.734760 2.494155 4.297952 42 H 6.246251 7.042846 4.522384 5.255261 4.317019 43 H 6.830494 5.623953 6.644440 8.318929 9.355293 44 H 7.183231 8.308084 3.709125 4.560074 6.823411 45 H 7.949806 6.655630 7.499288 9.293991 11.201522 46 H 5.630134 5.099335 4.217404 5.943338 9.439504 47 H 9.706585 8.493257 8.834700 10.723940 13.291028 48 H 7.930836 7.348425 6.307382 8.008322 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043219 0.000000 43 H 10.463364 7.604933 0.000000 44 H 5.541752 4.166382 9.360435 0.000000 45 H 11.636933 9.362784 2.295605 10.334184 0.000000 46 H 8.425469 7.825584 4.765768 7.322230 4.294798 47 H 13.175195 11.234730 4.715171 11.495835 2.455000 48 H 10.459457 10.012132 6.316030 8.902847 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0272931503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851730632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2453 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000537 -0.000003363 -0.000002230 2 9 0.000000374 -0.000002231 -0.000000416 3 9 -0.000000379 0.000001928 0.000000386 4 8 -0.000000296 0.000001654 0.000000543 5 7 0.000000224 -0.000000819 0.000003276 6 7 0.000000038 -0.000000413 -0.000001557 7 7 0.000000116 0.000000704 0.000004163 8 7 0.000000105 -0.000000806 0.000005385 9 7 -0.000000367 0.000001854 -0.000000504 10 6 -0.000000067 0.000000176 0.000000193 11 6 0.000000047 -0.000000383 -0.000001701 12 6 0.000000204 -0.000001254 0.000001408 13 6 -0.000000119 0.000000611 0.000000276 14 6 -0.000000262 0.000001142 -0.000002967 15 6 0.000000154 -0.000001205 -0.000001822 16 6 0.000000174 -0.000000546 -0.000000094 17 6 -0.000000402 0.000002346 0.000000536 18 6 0.000000275 -0.000001439 -0.000001692 19 6 -0.000000027 -0.000000195 -0.000000043 20 6 -0.000000446 0.000002805 0.000000608 21 6 0.000000336 -0.000001774 0.000003985 22 6 0.000000499 -0.000003156 -0.000002128 23 6 -0.000000185 0.000001507 0.000000434 24 6 0.000000074 -0.000000782 -0.000001509 25 6 0.000000065 0.000000591 0.000005376 26 6 0.000000209 -0.000001664 -0.000001948 27 6 -0.000000170 0.000000819 -0.000000721 28 6 0.000000148 -0.000001052 -0.000001641 29 6 -0.000000330 0.000001553 -0.000000572 30 6 -0.000000182 0.000000567 -0.000000935 31 6 -0.000000076 0.000001395 -0.000000770 32 1 0.000000193 -0.000001373 -0.000002110 33 1 0.000000265 -0.000001444 0.000001554 34 1 0.000000445 -0.000002490 0.000001050 35 1 -0.000000419 0.000002107 -0.000002643 36 1 -0.000000363 0.000001695 -0.000002977 37 1 -0.000000201 0.000000677 -0.000004313 38 1 -0.000000207 0.000001749 0.000001859 39 1 -0.000000543 0.000003317 0.000000777 40 1 0.000000207 -0.000001165 -0.000000206 41 1 -0.000000686 0.000004108 0.000000897 42 1 0.000000512 -0.000002808 0.000003622 43 1 0.000000673 -0.000004249 -0.000002242 44 1 -0.000000135 0.000001597 0.000006384 45 1 0.000000462 -0.000002960 -0.000002506 46 1 -0.000000269 0.000001605 -0.000000433 47 1 0.000000265 -0.000001762 -0.000002050 48 1 -0.000000470 0.000002827 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000083 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -5.00D-12 DEPred=-1.65D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00186 0.00289 0.00316 0.00543 0.00708 Eigenvalues --- 0.00907 0.00998 0.01282 0.01483 0.01526 Eigenvalues --- 0.01736 0.01882 0.01981 0.02097 0.02106 Eigenvalues --- 0.02150 0.02163 0.02177 0.02195 0.02208 Eigenvalues --- 0.02213 0.02221 0.02231 0.02247 0.02258 Eigenvalues --- 0.02275 0.02286 0.02312 0.02330 0.02483 Eigenvalues --- 0.02523 0.02728 0.03115 0.03533 0.03958 Eigenvalues --- 0.04968 0.05296 0.05391 0.05583 0.05615 Eigenvalues --- 0.05713 0.06049 0.06491 0.06538 0.07123 Eigenvalues --- 0.07795 0.08314 0.08560 0.09326 0.12437 Eigenvalues --- 0.14542 0.15238 0.15470 0.15946 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16037 0.16111 0.16177 0.16447 0.17097 Eigenvalues --- 0.17531 0.19654 0.20790 0.21984 0.22184 Eigenvalues --- 0.22860 0.23078 0.23247 0.23911 0.24119 Eigenvalues --- 0.24230 0.24685 0.24855 0.25029 0.25301 Eigenvalues --- 0.25630 0.25900 0.26464 0.26665 0.27432 Eigenvalues --- 0.28931 0.29353 0.30053 0.30900 0.32071 Eigenvalues --- 0.32638 0.32945 0.33997 0.34517 0.34533 Eigenvalues --- 0.34642 0.34662 0.34725 0.35010 0.35100 Eigenvalues --- 0.35485 0.35490 0.35567 0.35652 0.35653 Eigenvalues --- 0.35739 0.35782 0.36056 0.36070 0.36323 Eigenvalues --- 0.36460 0.40631 0.41571 0.42181 0.42629 Eigenvalues --- 0.42947 0.43570 0.44291 0.45955 0.46471 Eigenvalues --- 0.46671 0.46864 0.47589 0.47759 0.47887 Eigenvalues --- 0.48214 0.49232 0.49575 0.50449 0.52212 Eigenvalues --- 0.52612 0.53545 0.55510 0.56482 0.61322 Eigenvalues --- 0.64293 0.65588 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.71457701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50265 0.49735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-2.275553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702619 2.596033 2 9 0 -3.549741 -0.996928 1.767328 3 9 0 -6.992065 -0.956250 -1.398035 4 8 0 -0.814855 0.235602 -1.266422 5 7 0 -2.117998 2.018924 0.700410 6 7 0 1.555446 -1.053176 0.250011 7 7 0 -1.848164 2.725560 -0.421929 8 7 0 -3.657568 3.572034 0.623968 9 7 0 8.632065 0.992251 -1.669898 10 6 0 -1.513919 -0.222735 -0.135135 11 6 0 -0.878888 -1.581456 0.288219 12 6 0 -1.366041 0.817232 1.003271 13 6 0 -2.998719 -0.432973 -0.467661 14 6 0 -0.818769 -2.562052 -0.887478 15 6 0 0.489169 -1.409247 0.897570 16 6 0 -3.943088 -0.804524 0.487832 17 6 0 -3.470890 -0.248764 -1.767165 18 6 0 2.658564 -0.984789 1.075107 19 6 0 -5.286272 -0.986593 0.208979 20 6 0 -4.810128 -0.420910 -2.100108 21 6 0 -3.202424 2.529630 1.300650 22 6 0 2.416984 -1.301264 2.383381 23 6 0 -5.695601 -0.786912 -1.100034 24 6 0 3.953520 -0.574079 0.498795 25 6 0 -2.798463 3.644445 -0.421800 26 6 0 5.151767 -0.726353 1.207601 27 6 0 3.989663 -0.016978 -0.785353 28 6 0 6.357030 -0.323146 0.655837 29 6 0 5.189567 0.387727 -1.348616 30 6 0 6.378885 0.237063 -0.626874 31 6 0 7.624967 0.654444 -1.203886 32 1 0 -1.530681 -1.998291 1.060833 33 1 0 -0.311724 1.081043 1.105871 34 1 0 -1.733456 0.429171 1.952136 35 1 0 -0.159699 -2.178714 -1.667179 36 1 0 -1.814753 -2.714484 -1.309950 37 1 0 -0.436470 -3.527459 -0.547849 38 1 0 -1.011848 1.182599 -1.366722 39 1 0 -2.757869 0.030841 -2.532847 40 1 0 -5.983274 -1.271827 0.986475 41 1 0 -5.164107 -0.275483 -3.113361 42 1 0 -3.611561 2.120408 2.212928 43 1 0 3.101846 -1.308131 3.218280 44 1 0 -2.866357 4.390507 -1.200290 45 1 0 5.152436 -1.174208 2.195064 46 1 0 3.063239 0.096745 -1.335548 47 1 0 7.280174 -0.445816 1.210583 48 1 0 5.209113 0.820748 -2.342252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754646 4.676620 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073546 3.504792 6.083721 2.957508 0.000000 6 N 2.560131 5.326195 8.705481 3.094971 4.809871 7 N 5.960934 4.641674 6.400643 2.825029 1.353436 8 N 7.158806 4.711084 5.976013 4.773507 2.188211 9 N 9.348243 12.812796 15.747508 9.485758 11.056051 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372226 2.392219 3.829887 12 C 3.662986 2.939984 6.368961 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117744 6.399129 2.823205 5.019435 15 C 1.745161 4.152021 7.838615 3.014775 4.311445 16 C 5.233946 1.352351 3.588283 3.734316 3.368680 17 C 6.250862 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246788 9.962524 4.363113 5.654930 19 C 6.542099 2.333259 2.343746 4.864580 4.394610 20 C 7.399415 4.108216 2.353794 4.133793 4.587292 21 C 5.942308 3.574217 5.813401 4.189619 1.340555 22 C 1.715644 6.006159 10.146347 5.111537 5.867035 23 C 7.497149 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621476 11.115298 5.148687 6.605123 25 C 7.097836 5.186430 6.301248 4.033398 2.089188 26 C 4.705954 8.723688 12.422353 6.530446 7.787379 27 C 4.968840 8.019919 11.038839 4.835144 6.607263 28 C 6.079920 9.991672 13.521004 7.446020 8.792803 29 C 6.287147 9.380932 12.255647 6.006911 7.762720 30 C 6.759632 10.287494 13.446226 7.222113 8.782581 31 C 8.190715 11.680293 14.706790 8.450440 10.020655 32 H 2.775465 2.361877 6.079358 3.304361 4.075888 33 H 3.335181 3.903876 7.419372 2.568208 2.075246 34 H 3.345028 2.316637 6.387176 3.352672 2.059613 35 H 4.387734 4.968384 6.946084 2.533527 5.201979 36 H 4.787808 3.928081 5.468428 3.115236 5.151568 37 H 3.827755 4.632072 7.092938 3.849695 5.928580 38 H 5.213101 4.584049 6.351272 0.972456 2.489185 39 H 6.457840 4.491645 4.493391 2.328317 3.849137 40 H 6.948561 2.570484 2.608282 5.836133 5.084411 41 H 8.352200 5.191126 2.597541 4.752723 5.393323 42 H 5.821960 3.149629 5.825177 4.845611 2.128084 43 H 2.452567 6.815109 11.105009 6.151115 6.682494 44 H 8.044083 6.188557 6.756359 4.634250 3.130034 45 H 4.439710 8.714486 12.666759 7.041165 8.080179 46 H 4.897773 7.386167 10.110483 3.881195 5.889407 47 H 6.780734 10.858211 14.517653 8.492902 9.729381 48 H 7.108157 9.844293 12.366002 6.147194 8.023713 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612381 10.695653 12.765272 0.000000 10 C 3.202963 2.981009 4.423995 10.333086 0.000000 11 C 2.491290 4.471487 5.864490 10.045717 1.558402 12 C 3.549776 2.430094 3.603318 10.350776 1.548989 13 C 4.651895 3.361875 4.203072 11.779294 1.536036 14 C 3.034384 5.406962 6.926056 10.127365 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509289 4.204506 4.387974 12.884823 2.574380 17 C 5.475412 3.645478 4.511193 12.166803 2.548321 18 C 1.379249 6.026476 7.801389 6.864871 4.410785 19 C 6.842165 5.098893 4.858597 14.183304 3.864265 20 C 6.814936 4.635708 4.969163 13.523115 3.842576 21 C 6.047948 2.199929 1.323503 12.298082 3.533842 22 C 2.314101 6.502043 7.984030 7.766370 4.791466 23 C 7.380462 5.253576 5.111377 14.448951 4.328487 24 C 2.458086 6.737573 8.668020 5.389378 5.515269 25 C 6.440148 1.321899 1.355337 11.800375 4.085010 26 C 3.735949 7.973086 9.819426 4.831777 6.818206 27 C 2.840968 6.460172 8.564306 4.832479 5.545677 28 C 4.873689 8.819376 10.745492 3.509287 7.911229 29 C 4.223582 7.473545 9.607429 3.509909 6.839731 30 C 5.069438 8.597613 10.649742 2.595193 7.921462 31 C 6.470616 9.728371 11.796142 1.159968 9.242884 32 H 3.327891 4.961265 5.978547 10.939910 2.140846 33 H 2.962045 2.720158 4.199040 9.365048 2.164534 34 H 3.988917 3.304957 3.917119 10.994553 2.197698 35 H 2.807878 5.334180 7.110242 9.346130 2.829651 36 H 4.068374 5.512148 6.830542 11.090782 2.771192 37 H 3.275117 6.411629 7.883618 10.194366 3.500348 38 H 3.768756 1.993185 4.083145 9.650555 1.934901 39 H 5.246340 3.541899 4.828559 11.462966 2.713067 40 H 7.577763 5.921304 5.385472 15.026327 4.725859 41 H 7.554434 5.219726 5.571416 13.929289 4.711315 42 H 6.373590 3.227732 2.152703 12.894009 3.924770 43 H 3.356631 7.350128 8.731330 7.731065 5.807646 44 H 7.161663 2.101098 2.150310 11.999266 4.923987 45 H 4.090992 8.430020 10.129724 5.633764 7.125687 46 H 2.471792 5.645109 7.815790 5.650269 4.742724 47 H 5.836445 9.800473 11.667108 3.491821 8.899257 48 H 4.855996 7.557851 9.746079 3.492574 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839499 4.492047 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672706 4.410202 5.889778 4.293174 2.217647 19 C 4.448053 4.387812 2.448925 4.862394 5.831682 20 C 4.744009 4.798509 2.438489 4.688913 6.168098 21 C 4.829582 2.528447 3.456217 6.032822 5.413417 22 C 3.915481 4.550165 6.181603 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194208 6.529097 24 C 4.940782 5.521591 7.020511 5.352433 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171634 26 C 6.159973 6.701210 8.326043 6.588357 4.722529 27 C 5.225222 5.707771 7.007957 5.441402 4.126027 28 C 7.353707 7.814537 9.423606 7.673762 5.972423 29 C 6.586582 6.977954 8.276332 6.709244 5.510736 30 C 7.537883 7.935857 9.402859 7.727172 6.302620 31 C 8.918587 9.259388 10.704542 9.041164 7.719751 32 H 1.093397 2.820920 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863494 4.224627 3.071149 35 H 2.167379 4.190735 3.542103 1.090530 2.755185 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714045 3.780128 3.754696 39 H 3.753463 3.880686 2.130288 3.631865 4.938104 40 H 5.161220 5.067869 3.424289 5.643447 6.474513 41 H 5.624892 5.706662 3.422490 5.391188 7.023711 42 H 4.987565 2.864245 3.752451 6.271972 5.568180 43 H 4.950375 5.420834 7.181153 5.813845 3.495998 44 H 6.467615 4.458131 4.880597 7.254554 7.021234 45 H 6.338673 6.919302 8.607024 6.861739 4.846111 46 H 4.581850 5.060405 6.146639 4.726517 3.725676 47 H 8.289194 8.740440 10.415004 8.629785 6.866143 48 H 7.053632 7.377342 8.512016 7.063644 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147654 6.837630 4.230601 4.780747 22 C 6.655102 7.280238 1.367515 8.010443 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899978 7.769316 1.475714 9.253535 9.142170 25 C 4.683047 4.173636 7.310929 5.294676 4.836385 26 C 9.123627 9.133868 2.510061 10.488929 10.501123 27 C 8.072780 7.528449 2.483908 9.379330 8.906630 28 C 10.312729 10.122475 3.780504 11.670747 11.502617 29 C 9.391454 8.693896 3.763538 10.679797 10.060444 30 C 10.434107 9.927455 4.269713 11.758906 11.304749 31 C 11.781783 11.146799 5.704916 13.091573 12.513640 32 H 2.751930 3.850043 4.310123 3.981664 4.820213 33 H 4.138133 4.472478 3.618179 5.461288 5.724492 34 H 2.923810 4.160706 4.696626 4.203033 5.158413 35 H 4.565797 3.833888 4.109525 5.587743 4.990370 36 H 3.377836 3.005264 5.356389 4.164636 3.854491 37 H 4.558879 4.630797 4.321851 5.527149 5.584715 38 H 3.997524 2.873333 4.912436 5.045684 4.187603 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411905 4.633995 7.088819 4.058807 5.147537 43 H 7.572322 8.317318 2.212292 8.917387 9.574536 44 H 5.567536 4.712711 8.037164 6.062609 5.266654 45 H 9.261742 9.535065 2.740361 10.627622 10.875138 46 H 7.295590 6.557478 2.672964 8.559996 7.927322 47 H 11.252229 11.157562 4.654903 12.617893 12.535417 48 H 9.716669 8.764533 4.630725 10.951181 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886639 0.000000 23 C 4.793606 8.843799 0.000000 24 C 7.841142 2.537993 9.783000 0.000000 25 C 2.091132 7.715566 5.337634 8.014531 0.000000 26 C 8.966749 3.031834 11.090277 1.400496 9.217645 27 C 7.909661 3.763454 9.720914 1.400251 7.721195 28 C 9.996864 4.411925 12.188687 2.421671 10.036241 29 C 9.057145 4.946484 10.951186 2.421943 8.676049 30 C 10.038560 5.208141 12.127061 2.794186 9.791629 31 C 11.270378 6.619393 13.398725 4.229411 10.871966 32 H 4.832629 4.221261 4.845962 5.693921 5.970423 33 H 3.239212 3.840998 6.110762 4.615222 3.884415 34 H 2.644660 4.517359 5.147154 5.954864 4.136158 35 H 6.343082 4.880190 5.736286 4.917812 6.513311 36 H 6.020098 5.791846 4.338269 6.412945 6.495573 37 H 6.910555 4.657280 5.956003 5.393508 7.551894 38 H 3.705129 5.655947 5.087990 5.587571 3.185208 39 H 4.597528 7.261054 3.369265 7.389149 4.185247 40 H 4.720477 8.515665 2.161347 9.973192 6.024616 41 H 5.585727 9.420156 2.144185 9.811623 5.310989 42 H 1.080328 6.933992 4.875597 8.211514 3.150495 43 H 7.625584 1.079879 9.813999 2.942751 8.520084 44 H 3.135364 8.552932 5.900876 8.604925 1.080400 45 H 9.182705 2.744868 11.344055 2.162148 9.658374 46 H 7.219904 4.025234 8.806453 2.146489 6.912356 47 H 10.897075 5.075220 13.184310 3.404368 10.998810 48 H 9.324428 5.884770 11.092361 3.404938 8.705324 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804005 6.148838 8.073792 7.527302 8.390852 33 H 5.755585 4.825382 6.829828 6.063777 6.962682 34 H 7.021101 6.359794 8.228143 7.669741 8.514591 35 H 6.211714 4.761085 7.162911 5.941613 7.047787 36 H 7.669624 6.422070 8.738470 7.660660 8.735784 37 H 6.492781 5.654250 7.607110 6.900885 7.786330 38 H 6.947042 5.176108 7.788349 6.252176 7.487613 39 H 8.782177 6.970309 9.663043 8.043104 9.335712 40 H 11.150587 10.206542 12.381132 11.534260 12.557970 41 H 11.193357 9.448701 12.122117 10.523913 11.818882 42 H 9.268800 8.446107 10.381151 9.651251 10.555590 43 H 2.929756 4.299346 4.258231 5.300099 5.283163 44 H 9.811754 8.161073 10.523051 8.996786 10.151571 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312127 0.000000 34 H 9.878831 2.593861 1.778320 0.000000 35 H 8.297136 3.058463 4.282399 4.730456 0.000000 36 H 10.023435 2.492837 4.743555 4.531046 1.775913 37 H 9.105244 2.474573 4.897821 4.856647 1.774434 38 H 8.654481 4.034882 2.571810 3.478963 3.480641 39 H 10.486100 4.305566 4.508528 4.617700 3.518807 40 H 13.917343 4.512080 6.141395 4.678339 6.463618 41 H 12.964230 5.796011 6.571735 6.158341 5.545974 42 H 11.835677 4.756161 3.632462 2.540782 6.741887 43 H 6.623132 5.156666 4.671496 5.291642 5.938291 44 H 11.136699 6.907493 4.774630 5.187816 7.120299 45 H 4.583693 6.828590 6.010785 7.074273 6.644150 46 H 4.597578 5.588911 4.280157 5.824745 3.959170 47 H 2.675652 8.947836 7.744622 9.086310 8.163098 48 H 2.675797 8.059329 6.514364 8.172781 6.186812 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149882 4.689415 2.394782 0.000000 40 H 4.973067 6.181348 6.023024 4.948314 0.000000 41 H 4.518759 6.285519 4.734765 2.494155 4.297952 42 H 6.246228 7.042833 4.522376 5.255232 4.316997 43 H 6.830493 5.623951 6.644430 8.318928 9.355302 44 H 7.183230 8.308082 3.709121 4.560062 6.823426 45 H 7.949798 6.655617 7.499284 9.293988 11.201529 46 H 5.630140 5.099343 4.217392 5.943330 9.439502 47 H 9.706577 8.493245 8.834697 10.723935 13.291034 48 H 7.930839 7.348428 6.307373 8.008313 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043182 0.000000 43 H 10.463365 7.604962 0.000000 44 H 5.541747 4.166382 9.360432 0.000000 45 H 11.636929 9.362823 2.295610 10.334192 0.000000 46 H 8.425461 7.825590 4.765765 7.322213 4.294797 47 H 13.175189 11.234772 4.715173 11.495844 2.455001 48 H 10.459446 10.012146 6.316028 8.902835 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0273029530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851828380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 462. 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 3.33D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1350 251. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000501 -0.000003392 -0.000002263 2 9 0.000000364 -0.000002193 -0.000000345 3 9 -0.000000353 0.000001953 0.000000408 4 8 -0.000000314 0.000001624 0.000000591 5 7 0.000000051 -0.000000924 0.000003129 6 7 -0.000000059 -0.000000421 -0.000001502 7 7 -0.000000141 0.000000378 0.000003748 8 7 0.000000457 -0.000000715 0.000005558 9 7 -0.000000346 0.000001909 -0.000000473 10 6 0.000000021 0.000000149 0.000000209 11 6 0.000000030 -0.000000344 -0.000001716 12 6 0.000000323 -0.000001353 0.000001417 13 6 -0.000000114 0.000000658 0.000000207 14 6 -0.000000252 0.000001114 -0.000003006 15 6 0.000000243 -0.000001182 -0.000001855 16 6 0.000000174 -0.000000534 -0.000000039 17 6 -0.000000411 0.000002325 0.000000508 18 6 0.000000231 -0.000001442 -0.000001694 19 6 -0.000000098 -0.000000130 -0.000000089 20 6 -0.000000434 0.000002760 0.000000626 21 6 0.000000404 -0.000001469 0.000004183 22 6 0.000000518 -0.000003191 -0.000002075 23 6 -0.000000186 0.000001520 0.000000432 24 6 0.000000105 -0.000000805 -0.000001497 25 6 -0.000000033 0.000000592 0.000005496 26 6 0.000000298 -0.000001671 -0.000001963 27 6 -0.000000154 0.000000872 -0.000000842 28 6 0.000000077 -0.000000950 -0.000001775 29 6 -0.000000165 0.000001491 -0.000000445 30 6 -0.000000052 0.000000650 -0.000001008 31 6 -0.000000353 0.000001269 -0.000000676 32 1 0.000000186 -0.000001360 -0.000002095 33 1 0.000000292 -0.000001417 0.000001589 34 1 0.000000419 -0.000002483 0.000001033 35 1 -0.000000415 0.000002110 -0.000002636 36 1 -0.000000353 0.000001685 -0.000002980 37 1 -0.000000195 0.000000678 -0.000004334 38 1 -0.000000262 0.000001768 0.000001851 39 1 -0.000000532 0.000003258 0.000000753 40 1 0.000000209 -0.000001123 -0.000000192 41 1 -0.000000676 0.000004080 0.000000892 42 1 0.000000552 -0.000002748 0.000003651 43 1 0.000000693 -0.000004233 -0.000002239 44 1 -0.000000159 0.000001559 0.000006369 45 1 0.000000446 -0.000002960 -0.000002463 46 1 -0.000000286 0.000001558 -0.000000453 47 1 0.000000244 -0.000001730 -0.000002014 48 1 -0.000000494 0.000002811 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000113 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 3.68D-11 DEPred=-2.28D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00298 0.00393 0.00510 0.00721 Eigenvalues --- 0.00882 0.00993 0.01179 0.01482 0.01546 Eigenvalues --- 0.01741 0.01882 0.01992 0.02100 0.02104 Eigenvalues --- 0.02150 0.02163 0.02178 0.02198 0.02209 Eigenvalues --- 0.02213 0.02222 0.02235 0.02248 0.02260 Eigenvalues --- 0.02274 0.02286 0.02307 0.02331 0.02480 Eigenvalues --- 0.02520 0.02722 0.03230 0.03525 0.04003 Eigenvalues --- 0.05011 0.05289 0.05358 0.05613 0.05618 Eigenvalues --- 0.05700 0.06078 0.06463 0.06518 0.07200 Eigenvalues --- 0.07834 0.08470 0.08679 0.09319 0.12400 Eigenvalues --- 0.14554 0.15335 0.15514 0.15934 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16042 0.16102 0.16169 0.16469 0.17089 Eigenvalues --- 0.17843 0.19665 0.20483 0.21995 0.22157 Eigenvalues --- 0.22868 0.23110 0.23316 0.23997 0.24184 Eigenvalues --- 0.24285 0.24773 0.24857 0.25038 0.25204 Eigenvalues --- 0.25793 0.25934 0.26393 0.26907 0.27457 Eigenvalues --- 0.28917 0.29366 0.30152 0.30738 0.32139 Eigenvalues --- 0.32427 0.32980 0.34237 0.34508 0.34524 Eigenvalues --- 0.34548 0.34659 0.34743 0.35003 0.35111 Eigenvalues --- 0.35458 0.35490 0.35574 0.35620 0.35659 Eigenvalues --- 0.35748 0.35812 0.36054 0.36090 0.36372 Eigenvalues --- 0.36655 0.40463 0.41582 0.42157 0.42585 Eigenvalues --- 0.42876 0.43567 0.44349 0.45979 0.46489 Eigenvalues --- 0.46601 0.46833 0.47596 0.47801 0.47905 Eigenvalues --- 0.48127 0.49376 0.49894 0.50477 0.52145 Eigenvalues --- 0.52663 0.53630 0.55463 0.56530 0.61461 Eigenvalues --- 0.64249 0.65594 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.54658465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75216036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64656 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09748 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90024 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 -0.00003 -0.00003 -2.84258 D6 -0.75684 -0.00000 0.00000 -0.00004 -0.00004 -0.75688 D7 1.35651 -0.00000 0.00000 -0.00003 -0.00003 1.35648 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03735 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02819 0.00000 0.00000 0.00002 0.00002 -1.02816 D11 1.05799 0.00000 0.00000 0.00002 0.00002 1.05801 D12 3.12129 0.00000 0.00000 0.00002 0.00002 3.12131 D13 1.97289 0.00000 0.00000 0.00003 0.00003 1.97292 D14 -2.22412 0.00000 0.00000 0.00003 0.00003 -2.22409 D15 -0.16082 0.00000 0.00000 0.00003 0.00003 -0.16079 D16 -0.01610 -0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02890 -0.00000 0.00000 -0.00001 -0.00001 -3.02891 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D22 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00001 0.00001 -0.92015 D31 1.25127 0.00000 0.00000 0.00001 0.00001 1.25127 D32 -2.98623 -0.00000 0.00000 0.00001 0.00001 -2.98622 D33 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D34 -0.81951 0.00000 0.00000 0.00001 0.00001 -0.81950 D35 1.22618 0.00000 0.00000 0.00001 0.00001 1.22619 D36 1.17584 0.00000 0.00000 0.00001 0.00001 1.17585 D37 -2.93592 0.00000 0.00000 0.00001 0.00001 -2.93591 D38 -0.89023 -0.00000 0.00000 0.00001 0.00001 -0.89022 D39 1.23060 0.00000 0.00000 0.00001 0.00001 1.23062 D40 -0.85353 0.00000 0.00000 0.00001 0.00001 -0.85351 D41 -2.96068 0.00000 0.00000 0.00001 0.00001 -2.96067 D42 -2.99784 -0.00000 0.00000 0.00001 0.00001 -2.99783 D43 1.20121 -0.00000 0.00000 0.00001 0.00001 1.20123 D44 -0.90594 0.00000 0.00000 0.00001 0.00001 -0.90593 D45 -0.88771 0.00000 0.00000 0.00001 0.00001 -0.88770 D46 -2.97184 0.00000 0.00000 0.00001 0.00001 -2.97183 D47 1.20419 0.00000 0.00000 0.00001 0.00001 1.20421 D48 -3.07064 0.00000 0.00000 0.00002 0.00002 -3.07062 D49 0.06470 0.00000 0.00000 0.00002 0.00002 0.06472 D50 1.14976 0.00000 0.00000 0.00002 0.00002 1.14977 D51 -1.99808 -0.00000 0.00000 0.00002 0.00002 -1.99806 D52 -0.96892 0.00000 0.00000 0.00002 0.00002 -0.96890 D53 2.16642 0.00000 0.00000 0.00002 0.00002 2.16644 D54 1.11855 -0.00000 0.00000 0.00001 0.00001 1.11855 D55 -0.98377 -0.00000 0.00000 0.00001 0.00001 -0.98376 D56 -3.07158 -0.00000 0.00000 0.00001 0.00001 -3.07157 D57 -1.07227 0.00000 0.00000 0.00001 0.00001 -1.07226 D58 3.10860 0.00000 0.00000 0.00001 0.00001 3.10861 D59 1.02079 0.00000 0.00000 0.00001 0.00001 1.02080 D60 -3.12403 0.00000 0.00000 0.00001 0.00001 -3.12402 D61 1.05684 0.00000 0.00000 0.00001 0.00001 1.05684 D62 -1.03097 0.00000 0.00000 0.00001 0.00001 -1.03097 D63 1.93015 -0.00000 0.00000 -0.00001 -0.00001 1.93014 D64 -1.22182 0.00000 0.00000 -0.00001 -0.00001 -1.22183 D65 -2.17107 -0.00000 0.00000 -0.00001 -0.00001 -2.17108 D66 0.96014 0.00000 0.00000 -0.00001 -0.00001 0.96013 D67 -0.10462 -0.00000 0.00000 -0.00001 -0.00001 -0.10463 D68 3.02659 0.00000 0.00000 -0.00000 -0.00000 3.02658 D69 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 0.00000 0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D73 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13448 D84 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D89 -2.92649 -0.00000 0.00000 -0.00009 -0.00009 -2.92658 D90 0.21675 -0.00000 0.00000 -0.00009 -0.00009 0.21666 D91 0.22984 -0.00000 0.00000 -0.00009 -0.00009 0.22974 D92 -2.91012 -0.00000 0.00000 -0.00009 -0.00009 -2.91021 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.823974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702630 2.596015 2 9 0 -3.549745 -0.996899 1.767324 3 9 0 -6.992067 -0.956233 -1.398041 4 8 0 -0.814855 0.235614 -1.266431 5 7 0 -2.117994 2.018916 0.700434 6 7 0 1.555447 -1.053184 0.249997 7 7 0 -1.848200 2.725554 -0.421912 8 7 0 -3.657560 3.572033 0.624058 9 7 0 8.632070 0.992242 -1.669889 10 6 0 -1.513917 -0.222732 -0.135146 11 6 0 -0.878889 -1.581459 0.288193 12 6 0 -1.366027 0.817223 1.003270 13 6 0 -2.998719 -0.432965 -0.467670 14 6 0 -0.818764 -2.562042 -0.887514 15 6 0 0.489167 -1.409257 0.897550 16 6 0 -3.943091 -0.804503 0.487826 17 6 0 -3.470888 -0.248768 -1.767176 18 6 0 2.658560 -0.984794 1.075099 19 6 0 -5.286274 -0.986568 0.208974 20 6 0 -4.810127 -0.420910 -2.100118 21 6 0 -3.202394 2.529626 1.300719 22 6 0 2.416973 -1.301269 2.383372 23 6 0 -5.695603 -0.786897 -1.100042 24 6 0 3.953518 -0.574082 0.498792 25 6 0 -2.798495 3.644443 -0.421744 26 6 0 5.151751 -0.726255 1.207647 27 6 0 3.989680 -0.017085 -0.785400 28 6 0 6.357015 -0.323050 0.655885 29 6 0 5.189586 0.387618 -1.348661 30 6 0 6.378887 0.237056 -0.626871 31 6 0 7.624971 0.654435 -1.203880 32 1 0 -1.530685 -1.998301 1.060799 33 1 0 -0.311709 1.081035 1.105857 34 1 0 -1.733426 0.429151 1.952136 35 1 0 -0.159685 -2.178699 -1.667206 36 1 0 -1.814745 -2.714463 -1.309997 37 1 0 -0.436474 -3.527455 -0.547892 38 1 0 -1.011873 1.182605 -1.366735 39 1 0 -2.757866 0.030826 -2.532861 40 1 0 -5.983280 -1.271791 0.986471 41 1 0 -5.164103 -0.275492 -3.113374 42 1 0 -3.611496 2.120401 2.213012 43 1 0 3.101828 -1.308139 3.218276 44 1 0 -2.866416 4.390507 -1.200230 45 1 0 5.152408 -1.174025 2.195148 46 1 0 3.063268 0.096561 -1.335631 47 1 0 7.280147 -0.445639 1.210669 48 1 0 5.209144 0.820556 -2.342332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754634 4.676620 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073524 3.504754 6.083724 2.957515 0.000000 6 N 2.560131 5.326202 8.705482 3.094977 4.809870 7 N 5.960931 4.641623 6.400605 2.825034 1.353436 8 N 7.158773 4.711032 5.976037 4.773533 2.188212 9 N 9.348244 12.812795 15.747511 9.485761 11.056056 10 C 3.851185 2.891941 5.669485 1.406617 2.467405 11 C 2.834614 3.108538 6.372224 2.392218 3.829886 12 C 3.662966 2.939972 6.368969 2.406991 1.449562 13 C 5.014512 2.369989 4.133549 2.419561 2.855146 14 C 3.920983 4.117778 6.399135 2.823202 5.019438 15 C 1.745161 4.152030 7.838611 3.014778 4.311439 16 C 5.233939 1.352351 3.588282 3.734316 3.368661 17 C 6.250850 3.613670 3.610466 2.745885 3.614113 18 C 2.534431 6.246788 9.962521 4.363115 5.654919 19 C 6.542090 2.333259 2.343746 4.864580 4.394595 20 C 7.399403 4.108216 2.353794 4.133794 4.587311 21 C 5.942267 3.574178 5.813445 4.189641 1.340556 22 C 1.715644 6.006153 10.146337 5.111534 5.867012 23 C 7.497140 3.587562 1.341006 4.989480 4.890152 24 C 3.981742 7.621476 11.115298 5.148690 6.605116 25 C 7.097822 5.186372 6.301224 4.033415 2.089188 26 C 4.705953 8.723675 12.422351 6.530439 7.787324 27 C 4.968845 8.019935 11.038844 4.835163 6.607320 28 C 6.079920 9.991660 13.521003 7.446014 8.792756 29 C 6.287152 9.380946 12.255653 6.006928 7.762773 30 C 6.759634 10.287494 13.446228 7.222117 8.782582 31 C 8.190716 11.680292 14.706792 8.450443 10.020658 32 H 2.775468 2.361903 6.079349 3.304359 4.075883 33 H 3.335174 3.903872 7.419376 2.568199 2.075247 34 H 3.344989 2.316632 6.387196 3.352671 2.059612 35 H 4.387734 4.968416 6.946101 2.533530 5.201987 36 H 4.787815 3.928124 5.468435 3.115226 5.151570 37 H 3.827765 4.632104 7.092935 3.849695 5.928579 38 H 5.213112 4.584033 6.351246 0.972456 2.489198 39 H 6.457828 4.491646 4.493391 2.328319 3.849173 40 H 6.948557 2.570485 2.608280 5.836133 5.084389 41 H 8.352186 5.191126 2.597543 4.752724 5.393350 42 H 5.821899 3.149605 5.825259 4.845631 2.128083 43 H 2.452564 6.815097 11.104996 6.151112 6.682467 44 H 8.044076 6.188494 6.756312 4.634266 3.130033 45 H 4.439707 8.714463 12.666756 7.041153 8.080085 46 H 4.897780 7.386198 10.110491 3.881233 5.889524 47 H 6.780732 10.858191 14.517650 8.492891 9.729307 48 H 7.108163 9.844316 12.366011 6.147218 8.023805 6 7 8 9 10 6 N 0.000000 7 N 5.129828 0.000000 8 N 6.979111 2.254853 0.000000 9 N 7.612380 10.695694 12.765286 0.000000 10 C 3.202964 2.981001 4.424007 10.333085 0.000000 11 C 2.491289 4.471485 5.864495 10.045713 1.558402 12 C 3.549768 2.430095 3.603318 10.350766 1.548990 13 C 4.651896 3.361849 4.203088 11.779295 1.536036 14 C 3.034380 5.406958 6.926073 10.127355 2.553756 15 C 1.297330 4.929597 6.487171 8.869375 2.546890 16 C 5.509294 4.204462 4.387957 12.884825 2.574382 17 C 5.475410 3.645469 4.511249 12.166806 2.548321 18 C 1.379249 6.026493 7.801377 6.864872 4.410781 19 C 6.842168 5.098845 4.858585 14.183305 3.864265 20 C 6.814935 4.635690 4.969220 13.523119 3.842576 21 C 6.047940 2.199929 1.323503 12.298073 3.533855 22 C 2.314101 6.502048 7.983997 7.766373 4.791458 23 C 7.380463 5.253540 5.111401 14.448954 4.328488 24 C 2.458086 6.737599 8.668014 5.389378 5.515267 25 C 6.440166 1.321899 1.355337 11.800417 4.085011 26 C 3.735957 7.973064 9.819359 4.831776 6.818193 27 C 2.840958 6.460266 8.564380 4.832478 5.545692 28 C 4.873695 8.819365 10.745436 3.509286 7.911218 29 C 4.223575 7.473636 9.607502 3.509908 6.839743 30 C 5.069437 8.597651 10.649749 2.595193 7.921461 31 C 6.470614 9.728411 11.796153 1.159968 9.242883 32 H 3.327891 4.961256 5.978542 10.939909 2.140844 33 H 2.962036 2.720171 4.199038 9.365033 2.164532 34 H 3.988894 3.304958 3.917115 10.994528 2.197700 35 H 2.807869 5.334186 7.110271 9.346113 2.829657 36 H 4.068369 5.512132 6.830562 11.090768 2.771191 37 H 3.275117 6.411627 7.883628 10.194363 3.500348 38 H 3.768781 1.993194 4.083170 9.650585 1.934898 39 H 5.246336 3.541914 4.828637 11.462970 2.713067 40 H 7.577769 5.921250 5.385439 15.026329 4.725861 41 H 7.554430 5.219718 5.571492 13.929292 4.711314 42 H 6.373568 3.227731 2.152703 12.893974 3.924787 43 H 3.356632 7.350131 8.731287 7.731073 5.807637 44 H 7.161689 2.101097 2.150310 11.999332 4.923985 45 H 4.091008 8.429960 10.129606 5.633761 7.125666 46 H 2.471772 5.645264 7.815934 5.650268 4.742756 47 H 5.836454 9.800434 11.667014 3.491820 8.899239 48 H 4.855984 7.557985 9.746206 3.492574 7.152599 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528303 0.000000 14 C 1.532137 3.910754 3.075946 0.000000 15 C 1.507497 2.900023 3.870700 2.495206 0.000000 16 C 3.167467 3.088193 1.393862 3.839521 4.492050 17 C 3.566381 3.638976 1.394844 3.627507 4.912183 18 C 3.672706 4.410184 5.889775 4.293174 2.217647 19 C 4.448058 4.387813 2.448925 4.862412 5.831683 20 C 4.744000 4.798522 2.438490 4.688905 6.168092 21 C 4.829586 2.528446 3.456244 6.032838 5.413406 22 C 3.915480 4.550140 6.181594 4.770560 2.436342 23 C 5.075358 5.073692 2.792552 5.194214 6.529095 24 C 4.940781 5.521575 7.020510 5.352431 3.585841 25 C 5.612393 3.475025 4.082579 6.531212 6.171640 26 C 6.159982 6.701158 8.326035 6.588389 4.722536 27 C 5.225211 5.707802 7.007969 5.441358 4.126022 28 C 7.353713 7.814492 9.423599 7.673785 5.972428 29 C 6.586572 6.977980 8.276342 6.709204 5.510732 30 C 7.537881 7.935846 9.402859 7.727164 6.302620 31 C 8.918584 9.259377 10.704542 9.041155 7.719750 32 H 1.093397 2.820921 2.634695 2.149549 2.110314 33 H 2.842383 1.091653 3.462398 4.183616 2.624185 34 H 2.746178 1.089004 2.863506 4.224625 3.071126 35 H 2.167380 4.190735 3.542117 1.090530 2.755181 36 H 2.171114 4.245628 2.704911 1.092566 3.447439 37 H 2.163716 4.705996 4.018383 1.092479 2.726330 38 H 3.224364 2.424016 2.714027 3.780123 3.754712 39 H 3.753446 3.880703 2.130288 3.631838 4.938095 40 H 5.161231 5.067868 3.424290 5.643474 6.474517 41 H 5.624879 5.706677 3.422490 5.391171 7.023702 42 H 4.987569 2.864241 3.752496 6.271992 5.568156 43 H 4.950374 5.420807 7.181142 5.813848 3.495997 44 H 6.467615 4.458131 4.880576 7.254558 7.021245 45 H 6.338692 6.919222 8.607011 6.861800 4.846123 46 H 4.581829 5.060481 6.146661 4.726432 3.725666 47 H 8.289205 8.740376 10.414992 8.629826 6.866150 48 H 7.053615 7.377395 8.512032 7.063579 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796352 0.000000 19 C 1.383852 2.783010 7.991906 0.000000 20 C 2.756148 1.390699 8.135186 2.424581 0.000000 21 C 3.510818 4.147715 6.837604 4.230612 4.780812 22 C 6.655094 7.280228 1.367515 8.010434 8.550303 23 C 2.364938 2.384115 8.634954 1.385981 1.384979 24 C 7.899978 7.769315 1.475714 9.253535 9.142170 25 C 4.683006 4.173654 7.310938 5.294630 4.836393 26 C 9.123618 9.133864 2.510063 10.488922 10.501121 27 C 8.072793 7.528455 2.483908 9.379339 8.906635 28 C 10.312722 10.122472 3.780506 11.670740 11.502617 29 C 9.391465 8.693903 3.763538 10.679806 10.060450 30 C 10.434109 9.927457 4.269714 11.758907 11.304751 31 C 11.781784 11.146801 5.704916 13.091574 12.513643 32 H 2.751936 3.850026 4.310124 3.981666 4.820197 33 H 4.138134 4.472483 3.618162 5.461289 5.724498 34 H 2.923820 4.160725 4.696592 4.203047 5.158435 35 H 4.565823 3.833888 4.109519 5.587768 4.990375 36 H 3.377865 3.005242 5.356388 4.164662 3.854476 37 H 4.558897 4.630779 4.321858 5.527162 5.584699 38 H 3.997504 2.873315 4.912459 5.045659 4.187582 39 H 3.350684 1.082981 6.586845 3.865954 2.145485 40 H 2.151599 3.865393 8.647059 1.082437 3.409886 41 H 3.839188 2.163316 8.901711 3.399787 1.083112 42 H 3.411933 4.634072 7.088771 4.058855 5.147628 43 H 7.572311 8.317308 2.212294 8.917375 9.574525 44 H 5.567486 4.712715 8.037185 6.062549 5.266645 45 H 9.261727 9.535059 2.740364 10.627611 10.875136 46 H 7.295614 6.557491 2.672964 8.560014 7.927330 47 H 11.252216 11.157557 4.654905 12.617882 12.535415 48 H 9.716688 8.764544 4.630725 10.951195 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886593 0.000000 23 C 4.793649 8.843791 0.000000 24 C 7.841120 2.537994 9.783001 0.000000 25 C 2.091131 7.715558 5.337612 8.014551 0.000000 26 C 8.966669 3.031828 11.090274 1.400497 9.217609 27 C 7.909712 3.763463 9.720921 1.400251 7.721292 28 C 9.996793 4.411923 12.188685 2.421672 10.036217 29 C 9.057192 4.946492 10.951193 2.421944 8.676146 30 C 10.038547 5.208145 12.127064 2.794186 9.791665 31 C 11.270367 6.619396 13.398728 4.229410 10.872006 32 H 4.832628 4.221263 4.845954 5.693922 5.970413 33 H 3.239204 3.840979 6.110767 4.615204 3.884421 34 H 2.644656 4.517314 5.147175 5.954832 4.136156 35 H 6.343105 4.880188 5.736303 4.917803 6.513331 36 H 6.020122 5.791850 4.338277 6.412941 6.495571 37 H 6.910564 4.657293 5.956002 5.393514 7.551898 38 H 3.705152 5.655963 5.087965 5.587599 3.185226 39 H 4.597601 7.261045 3.369264 7.389148 4.185294 40 H 4.720471 8.515660 2.161346 9.973194 6.024557 41 H 5.585804 9.420145 2.144186 9.811622 5.311014 42 H 1.080327 6.933923 4.875676 8.211470 3.150494 43 H 7.625528 1.079879 9.813988 2.942755 8.520072 44 H 3.135363 8.552936 5.900835 8.604959 1.080400 45 H 9.182578 2.744854 11.344050 2.162149 9.658292 46 H 7.220018 4.025246 8.806465 2.146489 6.912519 47 H 10.896971 5.075214 13.184306 3.404368 10.998753 48 H 9.324522 5.884781 11.092371 3.404938 8.705474 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720025 3.720404 2.453959 2.454232 1.435225 32 H 6.804015 6.148829 8.073800 7.527294 8.390851 33 H 5.755523 4.825419 6.829774 6.063805 6.962667 34 H 7.021032 6.359809 8.228081 7.669751 8.514564 35 H 6.211741 4.761028 7.162930 5.941561 7.047772 36 H 7.669652 6.422025 8.738491 7.660617 8.735773 37 H 6.492834 5.654197 7.607154 6.900838 7.786329 38 H 6.947046 5.176171 7.788357 6.252234 7.487643 39 H 8.782175 6.970314 9.663042 8.043110 9.335715 40 H 11.150581 10.206554 12.381127 11.534271 12.557973 41 H 11.193357 9.448702 12.122118 10.523915 11.818884 42 H 9.268695 8.446135 10.381056 9.651274 10.555552 43 H 2.929744 4.299363 4.258227 5.300116 5.283171 44 H 9.811733 8.161188 10.523044 8.996906 10.151627 45 H 1.084277 3.402074 2.131799 3.872814 3.385142 46 H 3.392204 1.083470 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147737 3.408042 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276942 3.312136 0.000000 34 H 9.878805 2.593860 1.778319 0.000000 35 H 8.297119 3.058463 4.282389 4.730453 0.000000 36 H 10.023421 2.492840 4.743551 4.531052 1.775913 37 H 9.105241 2.474570 4.897819 4.856640 1.774434 38 H 8.654511 4.034880 2.571820 3.478971 3.480643 39 H 10.486104 4.305545 4.508535 4.617720 3.518793 40 H 13.917345 4.512089 6.141397 4.678352 6.463648 41 H 12.964233 5.795991 6.571743 6.158365 5.545971 42 H 11.835641 4.756162 3.632446 2.540774 6.741910 43 H 6.623140 5.156667 4.671477 5.291594 5.938289 44 H 11.136761 6.907481 4.774638 5.187815 7.120318 45 H 4.583691 6.828610 6.010693 7.074174 6.644206 46 H 4.597577 5.588894 4.280249 5.824801 3.959063 47 H 2.675652 8.947848 7.744546 9.086228 8.163134 48 H 2.675796 8.059316 6.514422 8.172818 6.186733 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979317 4.815211 0.000000 39 H 3.149839 4.689384 2.394772 0.000000 40 H 4.973103 6.181371 6.023000 4.948313 0.000000 41 H 4.518732 6.285493 4.734745 2.494154 4.297952 42 H 6.246264 7.042843 4.522398 5.255313 4.317028 43 H 6.830498 5.623964 6.644447 8.318919 9.355291 44 H 7.183221 8.308085 3.709135 4.560099 6.823351 45 H 7.949856 6.655712 7.499272 9.293985 11.201518 46 H 5.630056 5.099237 4.217492 5.943339 9.439523 47 H 9.706616 8.493313 8.834693 10.723933 13.291023 48 H 7.930769 7.348349 6.307451 8.008322 11.862935 41 42 43 44 45 41 H 0.000000 42 H 6.043284 0.000000 43 H 10.463353 7.604878 0.000000 44 H 5.541754 4.166382 9.360432 0.000000 45 H 11.636931 9.362669 2.295573 10.334125 0.000000 46 H 8.425463 7.825680 4.765788 7.322394 4.294798 47 H 13.175191 11.234640 4.715161 11.495802 2.454999 48 H 10.459450 10.012215 6.316050 8.903012 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627300 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0274330091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853129134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000002 0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1435 726. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000354 -0.000003229 -0.000002410 2 9 0.000000386 -0.000002247 -0.000000218 3 9 -0.000000851 0.000001937 0.000000212 4 8 -0.000000634 0.000001895 0.000000362 5 7 -0.000000694 -0.000000434 0.000003805 6 7 -0.000000405 -0.000000744 -0.000001105 7 7 -0.000000008 0.000000525 0.000003729 8 7 0.000000752 -0.000001051 0.000005314 9 7 -0.000000897 0.000001674 -0.000000237 10 6 -0.000000071 -0.000000045 0.000000636 11 6 0.000000225 -0.000000313 -0.000001806 12 6 0.000000325 -0.000001438 0.000000841 13 6 -0.000000224 0.000000571 0.000000492 14 6 -0.000000361 0.000001245 -0.000002898 15 6 0.000000465 -0.000001074 -0.000002022 16 6 0.000001058 -0.000000312 -0.000000231 17 6 -0.000000542 0.000002483 0.000000294 18 6 0.000000572 -0.000001017 -0.000001423 19 6 -0.000001117 -0.000000170 -0.000000833 20 6 -0.000000309 0.000002741 0.000000541 21 6 0.000000588 -0.000002170 0.000004108 22 6 0.000000609 -0.000003357 -0.000002186 23 6 0.000000586 0.000001394 0.000001261 24 6 0.000000191 -0.000001016 -0.000001633 25 6 0.000000168 0.000000781 0.000005252 26 6 0.000000064 -0.000001474 -0.000002293 27 6 -0.000000229 0.000000783 -0.000000460 28 6 -0.000000255 -0.000001054 -0.000002026 29 6 -0.000000100 0.000001492 -0.000000274 30 6 -0.000000282 0.000000490 -0.000000731 31 6 0.000000776 0.000001737 -0.000001270 32 1 0.000000204 -0.000001640 -0.000001918 33 1 0.000000336 -0.000001342 0.000001538 34 1 0.000000311 -0.000002434 0.000001041 35 1 -0.000000491 0.000002077 -0.000002533 36 1 -0.000000471 0.000001635 -0.000003061 37 1 -0.000000137 0.000000616 -0.000004403 38 1 0.000000062 0.000001860 0.000001864 39 1 -0.000000513 0.000003296 0.000000839 40 1 0.000000404 -0.000001139 -0.000000108 41 1 -0.000000683 0.000004093 0.000000979 42 1 0.000000357 -0.000002707 0.000003679 43 1 0.000000753 -0.000004243 -0.000002293 44 1 -0.000000230 0.000001654 0.000006367 45 1 0.000000444 -0.000003100 -0.000002323 46 1 -0.000000353 0.000001651 -0.000000468 47 1 0.000000318 -0.000001780 -0.000002029 48 1 -0.000000451 0.000002898 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000178 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= -2.73D-12 DEPred=-7.82D-11 R= 3.49D-02 Trust test= 3.49D-02 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00311 0.00352 0.00505 0.00662 Eigenvalues --- 0.00893 0.01009 0.01201 0.01482 0.01535 Eigenvalues --- 0.01739 0.01889 0.01984 0.02102 0.02107 Eigenvalues --- 0.02149 0.02163 0.02179 0.02198 0.02210 Eigenvalues --- 0.02213 0.02222 0.02234 0.02249 0.02258 Eigenvalues --- 0.02274 0.02287 0.02306 0.02333 0.02480 Eigenvalues --- 0.02521 0.02724 0.03263 0.03566 0.03990 Eigenvalues --- 0.04998 0.05281 0.05350 0.05575 0.05614 Eigenvalues --- 0.05705 0.06084 0.06489 0.06540 0.07242 Eigenvalues --- 0.07823 0.08421 0.08610 0.09328 0.12404 Eigenvalues --- 0.14544 0.15289 0.15490 0.15934 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16040 0.16108 0.16178 0.16449 0.17110 Eigenvalues --- 0.17841 0.19685 0.20754 0.21970 0.22234 Eigenvalues --- 0.22859 0.23190 0.23312 0.23971 0.24187 Eigenvalues --- 0.24258 0.24718 0.24852 0.25033 0.25276 Eigenvalues --- 0.25645 0.25924 0.26387 0.26781 0.27542 Eigenvalues --- 0.28876 0.29493 0.30170 0.30723 0.32103 Eigenvalues --- 0.32564 0.32857 0.34290 0.34511 0.34523 Eigenvalues --- 0.34567 0.34659 0.34771 0.35009 0.35112 Eigenvalues --- 0.35451 0.35491 0.35570 0.35629 0.35661 Eigenvalues --- 0.35752 0.35804 0.36055 0.36081 0.36305 Eigenvalues --- 0.36693 0.40670 0.41520 0.42181 0.42628 Eigenvalues --- 0.42948 0.43569 0.44264 0.45983 0.46579 Eigenvalues --- 0.46698 0.46836 0.47581 0.47808 0.47918 Eigenvalues --- 0.48099 0.49300 0.49857 0.50475 0.52195 Eigenvalues --- 0.52678 0.53586 0.55464 0.56530 0.61574 Eigenvalues --- 0.64177 0.65795 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.90391588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60626 0.39374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87505 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90024 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 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0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.595341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702633 2.596019 2 9 0 -3.549739 -0.996917 1.767328 3 9 0 -6.992073 -0.956237 -1.398025 4 8 0 -0.814860 0.235601 -1.266435 5 7 0 -2.117993 2.018917 0.700414 6 7 0 1.555446 -1.053184 0.250002 7 7 0 -1.848182 2.725550 -0.421933 8 7 0 -3.657542 3.572048 0.624018 9 7 0 8.632066 0.992263 -1.669882 10 6 0 -1.513919 -0.222738 -0.135146 11 6 0 -0.878890 -1.581463 0.288200 12 6 0 -1.366032 0.817224 1.003263 13 6 0 -2.998721 -0.432973 -0.467666 14 6 0 -0.818768 -2.562051 -0.887503 15 6 0 0.489167 -1.409258 0.897555 16 6 0 -3.943089 -0.804516 0.487832 17 6 0 -3.470896 -0.248768 -1.767169 18 6 0 2.658560 -0.984796 1.075102 19 6 0 -5.286275 -0.986580 0.208984 20 6 0 -4.810135 -0.420910 -2.100107 21 6 0 -3.202393 2.529638 1.300687 22 6 0 2.416976 -1.301274 2.383374 23 6 0 -5.695607 -0.786903 -1.100029 24 6 0 3.953518 -0.574082 0.498794 25 6 0 -2.798468 3.644447 -0.421776 26 6 0 5.151756 -0.726298 1.207628 27 6 0 3.989672 -0.017035 -0.785377 28 6 0 6.357019 -0.323088 0.655868 29 6 0 5.189577 0.387673 -1.348635 30 6 0 6.378885 0.237067 -0.626866 31 6 0 7.624968 0.654452 -1.203874 32 1 0 -1.530684 -1.998303 1.060810 33 1 0 -0.311714 1.081034 1.105856 34 1 0 -1.733440 0.429159 1.952129 35 1 0 -0.159696 -2.178708 -1.667200 36 1 0 -1.814751 -2.714479 -1.309978 37 1 0 -0.436471 -3.527461 -0.547880 38 1 0 -1.011861 1.182597 -1.366734 39 1 0 -2.757876 0.030831 -2.532854 40 1 0 -5.983275 -1.271807 0.986484 41 1 0 -5.164116 -0.275487 -3.113360 42 1 0 -3.611509 2.120422 2.212977 43 1 0 3.101834 -1.308145 3.218276 44 1 0 -2.866376 4.390510 -1.200265 45 1 0 5.152418 -1.174108 2.195112 46 1 0 3.063255 0.096645 -1.335593 47 1 0 7.280156 -0.445712 1.210637 48 1 0 5.209130 0.820651 -2.342290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754636 4.676620 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073537 3.504776 6.083720 2.957510 0.000000 6 N 2.560130 5.326195 8.705485 3.094979 4.809867 7 N 5.960935 4.641650 6.400619 2.825028 1.353436 8 N 7.158789 4.711074 5.976046 4.773524 2.188210 9 N 9.348244 12.812790 15.747516 9.485763 11.056043 10 C 3.851189 2.891941 5.669485 1.406618 2.467404 11 C 2.834613 3.108528 6.372227 2.392219 3.829887 12 C 3.662978 2.939979 6.368962 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855145 14 C 3.920981 4.117763 6.399137 2.823201 5.019436 15 C 1.745161 4.152022 7.838613 3.014780 4.311442 16 C 5.233937 1.352351 3.588283 3.734315 3.368671 17 C 6.250856 3.613670 3.610466 2.745884 3.614099 18 C 2.534430 6.246783 9.962524 4.363119 5.654922 19 C 6.542089 2.333259 2.343746 4.864580 4.394602 20 C 7.399407 4.108216 2.353794 4.133792 4.587298 21 C 5.942287 3.574212 5.813437 4.189634 1.340555 22 C 1.715644 6.006149 10.146341 5.111541 5.867024 23 C 7.497140 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621471 11.115301 5.148693 6.605114 25 C 7.097831 5.186410 6.301245 4.033408 2.089188 26 C 4.705953 8.723675 12.422354 6.530447 7.787343 27 C 4.968843 8.019923 11.038847 4.835159 6.607287 28 C 6.079920 9.991659 13.521006 7.446021 8.792770 29 C 6.287150 9.380935 12.255656 6.006924 7.762740 30 C 6.759634 10.287489 13.446232 7.222119 8.782573 31 C 8.190716 11.680288 14.706797 8.450446 10.020647 32 H 2.775464 2.361890 6.079354 3.304361 4.075889 33 H 3.335181 3.903873 7.419372 2.568205 2.075247 34 H 3.345010 2.316632 6.387181 3.352672 2.059612 35 H 4.387736 4.968400 6.946097 2.533524 5.201979 36 H 4.787810 3.928106 5.468439 3.115229 5.151570 37 H 3.827760 4.632092 7.092944 3.849693 5.928580 38 H 5.213108 4.584043 6.351262 0.972456 2.489189 39 H 6.457835 4.491646 4.493391 2.328317 3.849151 40 H 6.948551 2.570483 2.608283 5.836132 5.084399 41 H 8.352192 5.191126 2.597541 4.752723 5.393332 42 H 5.821929 3.149638 5.825236 4.845627 2.128084 43 H 2.452566 6.815096 11.105000 6.151120 6.682482 44 H 8.044082 6.188534 6.756345 4.634260 3.130033 45 H 4.439709 8.714466 12.666758 7.041164 8.080124 46 H 4.897777 7.386182 10.110493 3.881220 5.889464 47 H 6.780733 10.858193 14.517653 8.492900 9.729333 48 H 7.108160 9.844302 12.366014 6.147211 8.023753 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695665 12.765255 0.000000 10 C 3.202964 2.981003 4.424009 10.333085 0.000000 11 C 2.491290 4.471484 5.864500 10.045716 1.558402 12 C 3.549769 2.430094 3.603318 10.350763 1.548989 13 C 4.651897 3.361859 4.203095 11.779297 1.536036 14 C 3.034385 5.406956 6.926075 10.127365 2.553754 15 C 1.297330 4.929592 6.487174 8.869376 2.546891 16 C 5.509291 4.204482 4.387983 12.884823 2.574380 17 C 5.475415 3.645467 4.511236 12.166812 2.548321 18 C 1.379249 6.026483 7.801375 6.864872 4.410784 19 C 6.842167 5.098867 4.858612 14.183305 3.864265 20 C 6.814939 4.635692 4.969210 13.523125 3.842575 21 C 6.047940 2.199929 1.323503 12.298057 3.533856 22 C 2.314101 6.502048 7.984008 7.766372 4.791463 23 C 7.380464 5.253553 5.111409 14.448957 4.328487 24 C 2.458086 6.737583 8.668005 5.389379 5.515268 25 C 6.440154 1.321899 1.355336 11.800379 4.085015 26 C 3.735954 7.973070 9.819374 4.831777 6.818199 27 C 2.840962 6.460216 8.564333 4.832479 5.545685 28 C 4.873692 8.819364 10.745443 3.509287 7.911223 29 C 4.223579 7.473586 9.607451 3.509909 6.839738 30 C 5.069438 8.597625 10.649726 2.595193 7.921462 31 C 6.470616 9.728383 11.796126 1.159968 9.242883 32 H 3.327891 4.961261 5.978556 10.939910 2.140846 33 H 2.962036 2.720166 4.199034 9.365031 2.164533 34 H 3.988903 3.304957 3.917116 10.994533 2.197698 35 H 2.807878 5.334175 7.110261 9.346130 2.829652 36 H 4.068374 5.512137 6.830567 11.090782 2.771192 37 H 3.275117 6.411624 7.883633 10.194368 3.500348 38 H 3.768768 1.993185 4.083161 9.650567 1.934900 39 H 5.246343 3.541898 4.828609 11.462977 2.713067 40 H 7.577765 5.921275 5.385476 15.026326 4.725859 41 H 7.554437 5.219715 5.571471 13.929302 4.711314 42 H 6.373576 3.227732 2.152703 12.893970 3.924788 43 H 3.356631 7.350134 8.731301 7.731069 5.807643 44 H 7.161674 2.101098 2.150310 11.999282 4.923990 45 H 4.091000 8.429985 10.129646 5.633763 7.125675 46 H 2.471782 5.645186 7.815857 5.650268 4.742742 47 H 5.836450 9.800445 11.667037 3.491821 8.899247 48 H 4.855990 7.557913 9.746129 3.492574 7.152589 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393861 3.839512 4.492046 17 C 3.566387 3.638968 1.394844 3.627516 4.912188 18 C 3.672707 4.410190 5.889777 4.293177 2.217647 19 C 4.448056 4.387811 2.448925 4.862407 5.831682 20 C 4.744005 4.798513 2.438489 4.688913 6.168096 21 C 4.829591 2.528447 3.456243 6.032839 5.413412 22 C 3.915481 4.550153 6.181598 4.770559 2.436343 23 C 5.075359 5.073685 2.792551 5.194215 6.529096 24 C 4.940782 5.521578 7.020512 5.352435 3.585841 25 C 5.612396 3.475026 4.082592 6.531212 6.171638 26 C 6.159979 6.701178 8.326039 6.588378 4.722533 27 C 5.225217 5.707783 7.007965 5.441381 4.126024 28 C 7.353711 7.814507 9.423603 7.673779 5.972426 29 C 6.586578 6.977961 8.276339 6.709227 5.510734 30 C 7.537883 7.935845 9.402861 7.727173 6.302620 31 C 8.918587 9.259375 10.704544 9.041165 7.719751 32 H 1.093397 2.820924 2.634698 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183617 2.624186 34 H 2.746182 1.089004 2.863497 4.224627 3.071137 35 H 2.167379 4.190731 3.542110 1.090530 2.755186 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726329 38 H 3.224363 2.424009 2.714038 3.780124 3.754704 39 H 3.753456 3.880692 2.130288 3.631853 4.938102 40 H 5.161225 5.067866 3.424289 5.643464 6.474512 41 H 5.624887 5.706667 3.422490 5.391184 7.023709 42 H 4.987577 2.864245 3.752489 6.271996 5.568170 43 H 4.950374 5.420821 7.181147 5.813848 3.495997 44 H 6.467618 4.458132 4.880594 7.254559 7.021240 45 H 6.338684 6.919255 8.607017 6.861776 4.846118 46 H 4.581840 5.060441 6.146654 4.726474 3.725671 47 H 8.289200 8.740399 10.414998 8.629812 6.866147 48 H 7.053624 7.377363 8.512027 7.063614 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796358 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510833 4.147696 6.837610 4.230622 4.780792 22 C 6.655094 7.280235 1.367515 8.010435 8.550309 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769320 1.475714 9.253535 9.142175 25 C 4.683035 4.173652 7.310929 5.294663 4.836397 26 C 9.123619 9.133870 2.510061 10.488923 10.501126 27 C 8.072786 7.528458 2.483908 9.379336 8.906639 28 C 10.312722 10.122478 3.780505 11.670742 11.502622 29 C 9.391459 8.693907 3.763538 10.679804 10.060455 30 C 10.434107 9.927462 4.269714 11.758907 11.304757 31 C 11.781782 11.146807 5.704916 13.091575 12.513649 32 H 2.751932 3.850035 4.310123 3.981665 4.820204 33 H 4.138132 4.472480 3.618167 5.461287 5.724493 34 H 2.923811 4.160712 4.696606 4.203035 5.158419 35 H 4.565811 3.833889 4.109528 5.587758 4.990375 36 H 3.377854 3.005257 5.356391 4.164656 3.854489 37 H 4.558892 4.630791 4.321855 5.527162 5.584712 38 H 3.997515 2.873327 4.912448 5.045674 4.187596 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411940 4.634048 7.088787 4.058852 5.147598 43 H 7.572312 8.317315 2.212293 8.917376 9.574530 44 H 5.567519 4.712720 8.037171 6.062589 5.266657 45 H 9.261730 9.535065 2.740363 10.627614 10.875140 46 H 7.295603 6.557492 2.672965 8.560008 7.927333 47 H 11.252218 11.157564 4.654904 12.617885 12.535421 48 H 9.716680 8.764546 4.630725 10.951191 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793642 8.843793 0.000000 24 C 7.841120 2.537993 9.783002 0.000000 25 C 2.091132 7.715561 5.337632 8.014533 0.000000 26 C 8.966693 3.031831 11.090277 1.400496 9.217615 27 C 7.909678 3.763459 9.720922 1.400251 7.721237 28 C 9.996810 4.411923 12.188688 2.421671 10.036214 29 C 9.057156 4.946489 10.951194 2.421943 8.676088 30 C 10.038537 5.208144 12.127067 2.794186 9.791634 31 C 11.270354 6.619395 13.398731 4.229411 10.871971 32 H 4.832640 4.221260 4.845957 5.693921 5.970425 33 H 3.239203 3.840989 6.110763 4.615207 3.884416 34 H 2.644657 4.517336 5.147159 5.954843 4.136156 35 H 6.343098 4.880193 5.736298 4.917813 6.513320 36 H 6.020124 5.791849 4.338279 6.412947 6.495579 37 H 6.910570 4.657286 5.956009 5.393512 7.551900 38 H 3.705143 5.655957 5.087980 5.587585 3.185218 39 H 4.597573 7.261053 3.369265 7.389155 4.185275 40 H 4.720489 8.515656 2.161347 9.973190 6.024596 41 H 5.585776 9.420153 2.144185 9.811629 5.311007 42 H 1.080328 6.933951 4.875655 8.211480 3.150494 43 H 7.625549 1.079879 9.813991 2.942753 8.520077 44 H 3.135364 8.552934 5.900865 8.604935 1.080400 45 H 9.182625 2.744860 11.344052 2.162149 9.658321 46 H 7.219957 4.025242 8.806464 2.146489 6.912435 47 H 10.897002 5.075216 13.184309 3.404368 10.998765 48 H 9.324464 5.884776 11.092372 3.404938 8.705390 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527298 8.390852 33 H 5.755546 4.825395 6.829792 6.063784 6.962666 34 H 7.021060 6.359798 8.228104 7.669741 8.514571 35 H 6.211736 4.761061 7.162929 5.941592 7.047787 36 H 7.669643 6.422051 8.738486 7.660643 8.735785 37 H 6.492811 5.654222 7.607136 6.900861 7.786332 38 H 6.947042 5.176140 7.788351 6.252204 7.487627 39 H 8.782182 6.970320 9.663049 8.043116 9.335722 40 H 11.150579 10.206548 12.381125 11.534265 12.557969 41 H 11.193363 9.448711 12.122125 10.523924 11.818893 42 H 9.268730 8.446111 10.381084 9.651250 10.555553 43 H 2.929749 4.299355 4.258228 5.300108 5.283167 44 H 9.811733 8.161125 10.523034 8.996837 10.151586 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276941 3.312134 0.000000 34 H 9.878811 2.593864 1.778320 0.000000 35 H 8.297136 3.058463 4.282391 4.730453 0.000000 36 H 10.023435 2.492838 4.743553 4.531050 1.775912 37 H 9.105246 2.474573 4.897819 4.856647 1.774434 38 H 8.654494 4.034882 2.571813 3.478965 3.480638 39 H 10.486111 4.305556 4.508530 4.617706 3.518800 40 H 13.917343 4.512083 6.141394 4.678340 6.463635 41 H 12.964243 5.796001 6.571738 6.158348 5.545976 42 H 11.835639 4.756177 3.632450 2.540779 6.741907 43 H 6.623137 5.156665 4.671488 5.291618 5.938294 44 H 11.136715 6.907493 4.774633 5.187815 7.120307 45 H 4.583693 6.828600 6.010731 7.074217 6.644188 46 H 4.597578 5.588902 4.280200 5.824771 3.959117 47 H 2.675653 8.947842 7.744574 9.086260 8.163126 48 H 2.675796 8.059322 6.514386 8.172795 6.186776 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815209 0.000000 39 H 3.149863 4.689401 2.394780 0.000000 40 H 4.973091 6.181366 6.023014 4.948314 0.000000 41 H 4.518751 6.285511 4.734758 2.494155 4.297952 42 H 6.246264 7.042853 4.522391 5.255283 4.317033 43 H 6.830496 5.623957 6.644441 8.318927 9.355289 44 H 7.183232 8.308086 3.709129 4.560084 6.823399 45 H 7.949833 6.655670 7.499276 9.293992 11.201517 46 H 5.630099 5.099285 4.217444 5.943343 9.439513 47 H 9.706603 8.493285 8.834691 10.723940 13.291023 48 H 7.930808 7.348387 6.307411 8.008327 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043247 0.000000 43 H 10.463361 7.604911 0.000000 44 H 5.541757 4.166382 9.360432 0.000000 45 H 11.636935 9.362728 2.295589 10.334147 0.000000 46 H 8.425472 7.825631 4.765778 7.322302 4.294798 47 H 13.175197 11.234683 4.715165 11.495807 2.454999 48 H 10.459459 10.012169 6.316040 8.902915 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0270664262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849463647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3339 2794. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000552 -0.000003373 -0.000002256 2 9 0.000000378 -0.000002212 -0.000000422 3 9 -0.000000363 0.000001933 0.000000407 4 8 -0.000000273 0.000001636 0.000000546 5 7 0.000000244 -0.000000765 0.000003332 6 7 0.000000059 -0.000000377 -0.000001587 7 7 0.000000036 0.000000606 0.000004029 8 7 0.000000167 -0.000000748 0.000005511 9 7 -0.000000336 0.000001884 -0.000000499 10 6 -0.000000071 0.000000179 0.000000184 11 6 0.000000051 -0.000000395 -0.000001709 12 6 0.000000174 -0.000001283 0.000001402 13 6 -0.000000096 0.000000634 0.000000204 14 6 -0.000000262 0.000001143 -0.000002980 15 6 0.000000127 -0.000001233 -0.000001764 16 6 0.000000092 -0.000000565 -0.000000045 17 6 -0.000000368 0.000002320 0.000000566 18 6 0.000000244 -0.000001456 -0.000001731 19 6 0.000000021 -0.000000168 0.000000018 20 6 -0.000000483 0.000002780 0.000000627 21 6 0.000000302 -0.000001740 0.000003976 22 6 0.000000493 -0.000003146 -0.000002079 23 6 -0.000000202 0.000001527 0.000000351 24 6 0.000000097 -0.000000781 -0.000001493 25 6 0.000000072 0.000000551 0.000005346 26 6 0.000000231 -0.000001714 -0.000001944 27 6 -0.000000181 0.000000856 -0.000000726 28 6 0.000000144 -0.000001071 -0.000001641 29 6 -0.000000305 0.000001591 -0.000000559 30 6 -0.000000158 0.000000596 -0.000000967 31 6 -0.000000157 0.000001356 -0.000000762 32 1 0.000000206 -0.000001373 -0.000002110 33 1 0.000000274 -0.000001452 0.000001548 34 1 0.000000456 -0.000002478 0.000001052 35 1 -0.000000423 0.000002100 -0.000002634 36 1 -0.000000355 0.000001698 -0.000002969 37 1 -0.000000205 0.000000675 -0.000004304 38 1 -0.000000229 0.000001749 0.000001853 39 1 -0.000000535 0.000003289 0.000000776 40 1 0.000000196 -0.000001144 -0.000000204 41 1 -0.000000686 0.000004085 0.000000895 42 1 0.000000560 -0.000002757 0.000003635 43 1 0.000000675 -0.000004247 -0.000002247 44 1 -0.000000141 0.000001589 0.000006362 45 1 0.000000461 -0.000002966 -0.000002525 46 1 -0.000000277 0.000001599 -0.000000436 47 1 0.000000267 -0.000001760 -0.000002050 48 1 -0.000000474 0.000002826 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= 5.46D-12 DEPred=-4.60D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00313 0.00382 0.00529 0.00667 Eigenvalues --- 0.00897 0.01002 0.01223 0.01487 0.01536 Eigenvalues --- 0.01740 0.01889 0.01986 0.02101 0.02107 Eigenvalues --- 0.02150 0.02163 0.02179 0.02197 0.02210 Eigenvalues --- 0.02212 0.02222 0.02233 0.02249 0.02259 Eigenvalues --- 0.02275 0.02287 0.02307 0.02333 0.02482 Eigenvalues --- 0.02522 0.02723 0.03203 0.03563 0.03991 Eigenvalues --- 0.04996 0.05288 0.05359 0.05597 0.05615 Eigenvalues --- 0.05705 0.06086 0.06479 0.06542 0.07144 Eigenvalues --- 0.07821 0.08420 0.08607 0.09328 0.12409 Eigenvalues --- 0.14607 0.15333 0.15584 0.15938 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16041 0.16110 0.16178 0.16478 0.17114 Eigenvalues --- 0.17789 0.19676 0.20882 0.21985 0.22221 Eigenvalues --- 0.22870 0.23115 0.23334 0.24004 0.24244 Eigenvalues --- 0.24277 0.24748 0.24857 0.25038 0.25319 Eigenvalues --- 0.25689 0.25911 0.26395 0.26791 0.27545 Eigenvalues --- 0.28900 0.29437 0.30156 0.30901 0.32209 Eigenvalues --- 0.32544 0.32898 0.34286 0.34517 0.34524 Eigenvalues --- 0.34563 0.34665 0.34758 0.35040 0.35147 Eigenvalues --- 0.35461 0.35491 0.35575 0.35635 0.35663 Eigenvalues --- 0.35757 0.35791 0.36055 0.36077 0.36346 Eigenvalues --- 0.36639 0.40643 0.41603 0.42181 0.42636 Eigenvalues --- 0.43018 0.43555 0.44355 0.45997 0.46593 Eigenvalues --- 0.46808 0.46853 0.47588 0.47842 0.47941 Eigenvalues --- 0.48123 0.49289 0.49933 0.50531 0.52236 Eigenvalues --- 0.52675 0.53599 0.55488 0.56533 0.61528 Eigenvalues --- 0.64233 0.65735 1.29155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.30525966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68615014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 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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 0.000013 0.000004 NO Predicted change in Energy=-5.531175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702627 2.596023 2 9 0 -3.549742 -0.996929 1.767324 3 9 0 -6.992068 -0.956234 -1.398037 4 8 0 -0.814857 0.235608 -1.266424 5 7 0 -2.117997 2.018917 0.700424 6 7 0 1.555447 -1.053183 0.250003 7 7 0 -1.848173 2.725557 -0.421915 8 7 0 -3.657558 3.572036 0.624010 9 7 0 8.632066 0.992252 -1.669895 10 6 0 -1.513919 -0.222736 -0.135139 11 6 0 -0.878889 -1.581461 0.288205 12 6 0 -1.366037 0.817223 1.003273 13 6 0 -2.998720 -0.432970 -0.467664 14 6 0 -0.818768 -2.562047 -0.887499 15 6 0 0.489168 -1.409255 0.897559 16 6 0 -3.943090 -0.804521 0.487828 17 6 0 -3.470891 -0.248758 -1.767168 18 6 0 2.658562 -0.984794 1.075103 19 6 0 -5.286274 -0.986585 0.208976 20 6 0 -4.810129 -0.420899 -2.100110 21 6 0 -3.202412 2.529626 1.300681 22 6 0 2.416979 -1.301270 2.383376 23 6 0 -5.695604 -0.786900 -1.100037 24 6 0 3.953519 -0.574082 0.498792 25 6 0 -2.798467 3.644447 -0.421770 26 6 0 5.151757 -0.726285 1.207630 27 6 0 3.989674 -0.017052 -0.785386 28 6 0 6.357020 -0.323078 0.655867 29 6 0 5.189579 0.387654 -1.348647 30 6 0 6.378886 0.237061 -0.626874 31 6 0 7.624968 0.654444 -1.203885 32 1 0 -1.530682 -1.998302 1.060815 33 1 0 -0.311720 1.081034 1.105872 34 1 0 -1.733449 0.429156 1.952137 35 1 0 -0.159698 -2.178703 -1.667197 36 1 0 -1.814752 -2.714475 -1.309973 37 1 0 -0.436469 -3.527457 -0.547878 38 1 0 -1.011853 1.182605 -1.366719 39 1 0 -2.757869 0.030847 -2.532849 40 1 0 -5.983277 -1.271818 0.986472 41 1 0 -5.164108 -0.275470 -3.113363 42 1 0 -3.611539 2.120403 2.212963 43 1 0 3.101837 -1.308139 3.218277 44 1 0 -2.866368 4.390513 -1.200255 45 1 0 5.152419 -1.174082 2.195120 46 1 0 3.063258 0.096618 -1.335605 47 1 0 7.280156 -0.445691 1.210639 48 1 0 5.209132 0.820619 -2.342308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600378 4.266424 6.292515 0.000000 5 N 5.073534 3.504783 6.083719 2.957509 0.000000 6 N 2.560130 5.326198 8.705484 3.094976 4.809872 7 N 5.960927 4.641660 6.400629 2.825029 1.353436 8 N 7.158791 4.711076 5.976024 4.773515 2.188211 9 N 9.348245 12.812797 15.747510 9.485760 11.056053 10 C 3.851187 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108525 6.372228 2.392219 3.829887 12 C 3.662976 2.939981 6.368961 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920982 4.117754 6.399134 2.823203 5.019436 15 C 1.745161 4.152024 7.838615 3.014777 4.311443 16 C 5.233941 1.352351 3.588283 3.734315 3.368674 17 C 6.250857 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246788 9.962525 4.363114 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394604 20 C 7.399410 4.108216 2.353794 4.133792 4.587295 21 C 5.942291 3.574212 5.813415 4.189626 1.340555 22 C 1.715644 6.006155 10.146344 5.111535 5.867024 23 C 7.497145 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115300 5.148689 6.605120 25 C 7.097826 5.186417 6.301243 4.033403 2.089188 26 C 4.705953 8.723680 12.422353 6.530441 7.787343 27 C 4.968843 8.019930 11.038843 4.835158 6.607302 28 C 6.079920 9.991664 13.521005 7.446016 8.792772 29 C 6.287150 9.380942 12.255651 6.006923 7.762755 30 C 6.759634 10.287496 13.446228 7.222116 8.782582 31 C 8.190717 11.680294 14.706792 8.450443 10.020656 32 H 2.775465 2.361886 6.079359 3.304361 4.075889 33 H 3.335173 3.903875 7.419372 2.568206 2.075247 34 H 3.345013 2.316635 6.387179 3.352672 2.059612 35 H 4.387737 4.968393 6.946090 2.533525 5.201979 36 H 4.787812 3.928093 5.468434 3.115233 5.151569 37 H 3.827763 4.632084 7.092943 3.849694 5.928580 38 H 5.213099 4.584046 6.351267 0.972456 2.489187 39 H 6.457835 4.491645 4.493391 2.328316 3.849145 40 H 6.948558 2.570483 2.608283 5.836132 5.084403 41 H 8.352195 5.191126 2.597541 4.752722 5.393328 42 H 5.821938 3.149630 5.825203 4.845619 2.128084 43 H 2.452565 6.815103 11.105005 6.151113 6.682481 44 H 8.044076 6.188543 6.756347 4.634255 3.130033 45 H 4.439709 8.714471 12.666760 7.041157 8.080118 46 H 4.897778 7.386189 10.110489 3.881221 5.889486 47 H 6.780733 10.858197 14.517652 8.492894 9.729331 48 H 7.108161 9.844309 12.366007 6.147211 8.023774 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612382 10.695664 12.765271 0.000000 10 C 3.202965 2.981006 4.424001 10.333087 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549775 2.430094 3.603318 10.350775 1.548989 13 C 4.651897 3.361867 4.203082 11.779296 1.536036 14 C 3.034383 5.406959 6.926064 10.127362 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546890 16 C 5.509292 4.204493 4.387975 12.884825 2.574380 17 C 5.475414 3.645472 4.511213 12.166805 2.548321 18 C 1.379249 6.026478 7.801382 6.864872 4.410784 19 C 6.842168 5.098878 4.858600 14.183305 3.864265 20 C 6.814938 4.635700 4.969183 13.523117 3.842575 21 C 6.047947 2.199929 1.323503 12.298077 3.533848 22 C 2.314100 6.502039 7.984014 7.766373 4.791462 23 C 7.380464 5.253563 5.111388 14.448953 4.328487 24 C 2.458086 6.737578 8.668015 5.389379 5.515269 25 C 6.440153 1.321899 1.355336 11.800383 4.085012 26 C 3.735955 7.973058 9.819379 4.831778 6.818198 27 C 2.840961 6.460222 8.564351 4.832479 5.545688 28 C 4.873693 8.819353 10.745450 3.509287 7.911222 29 C 4.223578 7.473592 9.607471 3.509909 6.839741 30 C 5.069438 8.597623 10.649740 2.595193 7.921463 31 C 6.470616 9.728381 11.796141 1.159968 9.242885 32 H 3.327890 4.961264 5.978551 10.939910 2.140847 33 H 2.962044 2.720161 4.199037 9.365045 2.164533 34 H 3.988912 3.304957 3.917118 10.994548 2.197698 35 H 2.807877 5.334178 7.110250 9.346126 2.829651 36 H 4.068373 5.512143 6.830553 11.090779 2.771192 37 H 3.275115 6.411627 7.883624 10.194363 3.500348 38 H 3.768762 1.993185 4.083153 9.650561 1.934901 39 H 5.246340 3.541900 4.828583 11.462967 2.713067 40 H 7.577766 5.921287 5.385468 15.026328 4.725859 41 H 7.554435 5.219720 5.571441 13.929291 4.711314 42 H 6.373586 3.227732 2.152703 12.893998 3.924779 43 H 3.356631 7.350123 8.731309 7.731071 5.807642 44 H 7.161671 2.101098 2.150310 11.999280 4.923988 45 H 4.091002 8.429967 10.129645 5.633763 7.125673 46 H 2.471779 5.645202 7.815881 5.650269 4.742747 47 H 5.836451 9.800431 11.667041 3.491822 8.899246 48 H 4.855989 7.557926 9.746154 3.492575 7.152593 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839506 4.492048 17 C 3.566389 3.638966 1.394844 3.627517 4.912188 18 C 3.672707 4.410196 5.889778 4.293176 2.217647 19 C 4.448056 4.387811 2.448925 4.862401 5.831683 20 C 4.744007 4.798511 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456228 6.032829 5.413415 22 C 3.915481 4.550154 6.181599 4.770560 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529098 24 C 4.940782 5.521586 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082590 6.531209 6.171635 26 C 6.159980 6.701180 8.326038 6.588381 4.722534 27 C 5.225215 5.707798 7.007966 5.441374 4.126024 28 C 7.353712 7.814512 9.423602 7.673780 5.972427 29 C 6.586576 6.977977 8.276339 6.709219 5.510733 30 C 7.537883 7.935855 9.402860 7.727170 6.302620 31 C 8.918586 9.259386 10.704543 9.041162 7.719751 32 H 1.093397 2.820922 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714042 3.780127 3.754698 39 H 3.753459 3.880689 2.130288 3.631858 4.938102 40 H 5.161224 5.067867 3.424289 5.643457 6.474515 41 H 5.624890 5.706664 3.422490 5.391186 7.023710 42 H 4.987571 2.864246 3.752469 6.271983 5.568175 43 H 4.950374 5.420822 7.181148 5.813848 3.495997 44 H 6.467616 4.458131 4.880594 7.254556 7.021236 45 H 6.338687 6.919253 8.607016 6.861783 4.846120 46 H 4.581837 5.060463 6.146655 4.726461 3.725669 47 H 8.289202 8.740401 10.414996 8.629816 6.866148 48 H 7.053621 7.377383 8.512027 7.063603 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510822 4.147674 6.837620 4.230608 4.780767 22 C 6.655098 7.280234 1.367515 8.010440 8.550309 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683039 4.173643 7.310928 5.294666 4.836389 26 C 9.123621 9.133867 2.510062 10.488925 10.501123 27 C 8.072789 7.528454 2.483908 9.379337 8.906634 28 C 10.312724 10.122473 3.780505 11.670743 11.502617 29 C 9.391462 8.693901 3.763538 10.679804 10.060448 30 C 10.434109 9.927457 4.269714 11.758908 11.304751 31 C 11.781784 11.146801 5.704917 13.091575 12.513642 32 H 2.751934 3.850040 4.310124 3.981668 4.820210 33 H 4.138133 4.472479 3.618172 5.461287 5.724492 34 H 2.923811 4.160710 4.696616 4.203035 5.158417 35 H 4.565804 3.833887 4.109527 5.587751 4.990371 36 H 3.377845 3.005260 5.356391 4.164647 3.854490 37 H 4.558887 4.630794 4.321854 5.527157 5.584714 38 H 3.997520 2.873331 4.912439 5.045679 4.187600 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411919 4.634020 7.088804 4.058826 5.147566 43 H 7.572317 8.317314 2.212293 8.917382 9.574532 44 H 5.567525 4.712714 8.037166 6.062596 5.266654 45 H 9.261733 9.535063 2.740363 10.627617 10.875139 46 H 7.295606 6.557487 2.672965 8.560009 7.927327 47 H 11.252220 11.157560 4.654904 12.617886 12.535417 48 H 9.716682 8.764540 4.630725 10.951191 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793621 8.843796 0.000000 24 C 7.841134 2.537994 9.783001 0.000000 25 C 2.091132 7.715558 5.337630 8.014533 0.000000 26 C 8.966702 3.031830 11.090276 1.400496 9.217608 27 C 7.909699 3.763460 9.720919 1.400251 7.721246 28 C 9.996822 4.411923 12.188686 2.421671 10.036209 29 C 9.057179 4.946490 10.951190 2.421943 8.676098 30 C 10.038555 5.208144 12.127063 2.794187 9.791637 31 C 11.270374 6.619396 13.398727 4.229412 10.871974 32 H 4.832634 4.221261 4.845962 5.693921 5.970424 33 H 3.239208 3.840987 6.110762 4.615216 3.884416 34 H 2.644659 4.517343 5.147157 5.954855 4.136157 35 H 6.343089 4.880194 5.736291 4.917812 6.513315 36 H 6.020109 5.791850 4.338275 6.412945 6.495575 37 H 6.910562 4.657287 5.956007 5.393509 7.551897 38 H 3.705136 5.655946 5.087985 5.587576 3.185213 39 H 4.597550 7.261051 3.369265 7.389149 4.185261 40 H 4.720479 8.515662 2.161347 9.973193 6.024602 41 H 5.585750 9.420153 2.144185 9.811624 5.310997 42 H 1.080328 6.933968 4.875623 8.211501 3.150494 43 H 7.625561 1.079879 9.813995 2.942754 8.520073 44 H 3.135364 8.552927 5.900867 8.604931 1.080400 45 H 9.182629 2.744859 11.344054 2.162149 9.658308 46 H 7.219983 4.025243 8.806461 2.146489 6.912453 47 H 10.897011 5.075216 13.184308 3.404368 10.998756 48 H 9.324491 5.884778 11.092367 3.404938 8.705407 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755548 4.825415 6.829797 6.063805 6.962679 34 H 7.021067 6.359816 8.228114 7.669759 8.514585 35 H 6.211739 4.761052 7.162931 5.941584 7.047784 36 H 7.669646 6.422044 8.738488 7.660636 8.735782 37 H 6.492815 5.654211 7.607138 6.900850 7.786328 38 H 6.947030 5.176137 7.788339 6.252202 7.487619 39 H 8.782176 6.970313 9.663042 8.043107 9.335714 40 H 11.150582 10.206550 12.381128 11.534267 12.557972 41 H 11.193359 9.448703 12.122118 10.523915 11.818884 42 H 9.268747 8.446138 10.381104 9.651278 10.555578 43 H 2.929748 4.299357 4.258228 5.300111 5.283169 44 H 9.811720 8.161131 10.523023 8.996843 10.151583 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276955 3.312130 0.000000 34 H 9.878826 2.593862 1.778320 0.000000 35 H 8.297132 3.058463 4.282395 4.730455 0.000000 36 H 10.023432 2.492838 4.743554 4.531048 1.775912 37 H 9.105241 2.474573 4.897820 4.856647 1.774434 38 H 8.654487 4.034882 2.571810 3.478964 3.480639 39 H 10.486102 4.305562 4.508528 4.617704 3.518801 40 H 13.917345 4.512085 6.141394 4.678340 6.463627 41 H 12.964232 5.796008 6.571736 6.158345 5.545973 42 H 11.835666 4.756169 3.632457 2.540781 6.741896 43 H 6.623138 5.156665 4.671486 5.291625 5.938295 44 H 11.136712 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828603 6.010726 7.074220 6.644196 46 H 4.597578 5.588900 4.280229 5.824794 3.959101 47 H 2.675653 8.947844 7.744575 9.086267 8.163130 48 H 2.675796 8.059321 6.514412 8.172816 6.186763 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149872 4.689407 2.394782 0.000000 40 H 4.973080 6.181360 6.023019 4.948314 0.000000 41 H 4.518755 6.285515 4.734762 2.494155 4.297952 42 H 6.246245 7.042842 4.522384 5.255257 4.317011 43 H 6.830497 5.623959 6.644430 8.318924 9.355296 44 H 7.183230 8.308084 3.709125 4.560073 6.823408 45 H 7.949840 6.655681 7.499261 9.293987 11.201522 46 H 5.630087 5.099267 4.217448 5.943336 9.439515 47 H 9.706607 8.493290 8.834678 10.723933 13.291026 48 H 7.930797 7.348371 6.307413 8.008318 11.862929 41 42 43 44 45 41 H 0.000000 42 H 6.043213 0.000000 43 H 10.463361 7.604931 0.000000 44 H 5.541750 4.166382 9.360424 0.000000 45 H 11.636933 9.362740 2.295584 10.334129 0.000000 46 H 8.425463 7.825660 4.765781 7.322317 4.294798 47 H 13.175192 11.234701 4.715164 11.495792 2.454999 48 H 10.459448 10.012201 6.316043 8.902928 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0272281665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851080758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2631 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2866 1257. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003387 -0.000002231 2 9 0.000000381 -0.000002196 -0.000000384 3 9 -0.000000276 0.000001943 0.000000433 4 8 -0.000000236 0.000001591 0.000000612 5 7 0.000000259 -0.000000955 0.000003037 6 7 0.000000067 -0.000000366 -0.000001565 7 7 -0.000000112 0.000000557 0.000003913 8 7 0.000000352 -0.000000674 0.000005497 9 7 -0.000000249 0.000001928 -0.000000548 10 6 0.000000030 0.000000221 0.000000136 11 6 0.000000062 -0.000000422 -0.000001724 12 6 0.000000283 -0.000001306 0.000001489 13 6 -0.000000038 0.000000660 0.000000268 14 6 -0.000000248 0.000001122 -0.000002980 15 6 0.000000126 -0.000001204 -0.000001785 16 6 0.000000041 -0.000000594 0.000000045 17 6 -0.000000472 0.000002320 0.000000433 18 6 0.000000259 -0.000001486 -0.000001721 19 6 -0.000000004 -0.000000152 -0.000000046 20 6 -0.000000479 0.000002771 0.000000658 21 6 0.000000280 -0.000001490 0.000004137 22 6 0.000000496 -0.000003131 -0.000002129 23 6 -0.000000254 0.000001524 0.000000340 24 6 0.000000075 -0.000000783 -0.000001477 25 6 -0.000000013 0.000000513 0.000005440 26 6 0.000000243 -0.000001716 -0.000001966 27 6 -0.000000141 0.000000884 -0.000000770 28 6 0.000000188 -0.000001001 -0.000001823 29 6 -0.000000187 0.000001593 -0.000000458 30 6 -0.000000040 0.000000636 -0.000001019 31 6 -0.000000517 0.000001210 -0.000000562 32 1 0.000000162 -0.000001339 -0.000002113 33 1 0.000000278 -0.000001429 0.000001578 34 1 0.000000430 -0.000002509 0.000001060 35 1 -0.000000406 0.000002115 -0.000002649 36 1 -0.000000361 0.000001693 -0.000002971 37 1 -0.000000205 0.000000687 -0.000004307 38 1 -0.000000292 0.000001760 0.000001863 39 1 -0.000000540 0.000003275 0.000000747 40 1 0.000000198 -0.000001136 -0.000000206 41 1 -0.000000666 0.000004081 0.000000904 42 1 0.000000549 -0.000002802 0.000003657 43 1 0.000000681 -0.000004242 -0.000002235 44 1 -0.000000143 0.000001559 0.000006379 45 1 0.000000466 -0.000003022 -0.000002528 46 1 -0.000000291 0.000001641 -0.000000418 47 1 0.000000244 -0.000001810 -0.000002068 48 1 -0.000000502 0.000002869 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000061 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 18 110 DE= -2.09D-11 DEPred=-5.53D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00311 0.00395 0.00517 0.00676 Eigenvalues --- 0.00891 0.01016 0.01194 0.01492 0.01530 Eigenvalues --- 0.01739 0.01890 0.01987 0.02101 0.02107 Eigenvalues --- 0.02150 0.02163 0.02183 0.02198 0.02210 Eigenvalues --- 0.02212 0.02222 0.02232 0.02249 0.02258 Eigenvalues --- 0.02275 0.02287 0.02308 0.02335 0.02482 Eigenvalues --- 0.02523 0.02721 0.03207 0.03617 0.03996 Eigenvalues --- 0.04997 0.05273 0.05367 0.05610 0.05617 Eigenvalues --- 0.05700 0.06092 0.06479 0.06547 0.07135 Eigenvalues --- 0.07816 0.08390 0.08591 0.09330 0.12386 Eigenvalues --- 0.14684 0.15268 0.15472 0.15935 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16013 Eigenvalues --- 0.16040 0.16107 0.16169 0.16473 0.17110 Eigenvalues --- 0.17776 0.19629 0.20958 0.21985 0.22217 Eigenvalues --- 0.22860 0.23197 0.23348 0.24014 0.24182 Eigenvalues --- 0.24273 0.24756 0.24855 0.25042 0.25297 Eigenvalues --- 0.25718 0.25911 0.26369 0.26810 0.27559 Eigenvalues --- 0.28923 0.29468 0.30155 0.30715 0.32162 Eigenvalues --- 0.32518 0.32935 0.34194 0.34512 0.34528 Eigenvalues --- 0.34579 0.34665 0.34773 0.35064 0.35140 Eigenvalues --- 0.35454 0.35491 0.35576 0.35631 0.35664 Eigenvalues --- 0.35759 0.35784 0.36057 0.36078 0.36320 Eigenvalues --- 0.36666 0.40512 0.41578 0.42168 0.42656 Eigenvalues --- 0.43047 0.43571 0.44408 0.46023 0.46482 Eigenvalues --- 0.46632 0.46841 0.47589 0.47783 0.47926 Eigenvalues --- 0.48126 0.49265 0.50019 0.50525 0.52183 Eigenvalues --- 0.52647 0.53588 0.55429 0.56508 0.61483 Eigenvalues --- 0.64120 0.65827 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.90944668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84104268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90024 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A83 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00001 -0.00001 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00003 -0.00003 -2.84258 D6 -0.75685 0.00000 0.00000 -0.00003 -0.00003 -0.75687 D7 1.35651 0.00000 0.00000 -0.00002 -0.00002 1.35648 D8 3.03735 0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 -1.02817 D11 1.05800 0.00000 0.00000 0.00001 0.00001 1.05801 D12 3.12129 0.00000 0.00000 0.00001 0.00001 3.12131 D13 1.97290 0.00000 0.00000 0.00001 0.00001 1.97291 D14 -2.22411 0.00000 0.00000 0.00001 0.00001 -2.22410 D15 -0.16081 0.00000 0.00000 0.00001 0.00001 -0.16080 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11912 -0.00000 0.00000 0.00000 0.00000 0.11912 D20 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00001 0.00001 -0.92015 D31 1.25127 0.00000 0.00000 0.00001 0.00001 1.25128 D32 -2.98623 0.00000 0.00000 0.00001 0.00001 -2.98622 D33 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D34 -0.81950 0.00000 0.00000 0.00001 0.00001 -0.81949 D35 1.22619 0.00000 0.00000 0.00001 0.00001 1.22620 D36 1.17584 0.00000 0.00000 0.00001 0.00001 1.17585 D37 -2.93591 0.00000 0.00000 0.00001 0.00001 -2.93591 D38 -0.89022 0.00000 0.00000 0.00001 0.00001 -0.89022 D39 1.23061 -0.00000 0.00000 0.00001 0.00001 1.23061 D40 -0.85353 0.00000 0.00000 0.00001 0.00001 -0.85352 D41 -2.96068 0.00000 0.00000 0.00001 0.00001 -2.96067 D42 -2.99784 -0.00000 0.00000 0.00001 0.00001 -2.99783 D43 1.20122 0.00000 0.00000 0.00001 0.00001 1.20122 D44 -0.90594 0.00000 0.00000 0.00001 0.00001 -0.90593 D45 -0.88770 -0.00000 0.00000 0.00000 0.00000 -0.88770 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97183 D47 1.20420 0.00000 0.00000 0.00001 0.00001 1.20420 D48 -3.07064 0.00000 0.00000 0.00001 0.00001 -3.07063 D49 0.06471 0.00000 0.00000 0.00002 0.00002 0.06472 D50 1.14976 0.00000 0.00000 0.00001 0.00001 1.14977 D51 -1.99808 0.00000 0.00000 0.00002 0.00002 -1.99806 D52 -0.96892 -0.00000 0.00000 0.00001 0.00001 -0.96891 D53 2.16642 -0.00000 0.00000 0.00002 0.00002 2.16644 D54 1.11855 0.00000 0.00000 0.00001 0.00001 1.11855 D55 -0.98377 0.00000 0.00000 0.00001 0.00001 -0.98376 D56 -3.07158 0.00000 0.00000 0.00001 0.00001 -3.07157 D57 -1.07227 -0.00000 0.00000 0.00001 0.00001 -1.07226 D58 3.10860 -0.00000 0.00000 0.00001 0.00001 3.10861 D59 1.02079 -0.00000 0.00000 0.00001 0.00001 1.02080 D60 -3.12403 0.00000 0.00000 0.00001 0.00001 -3.12402 D61 1.05684 0.00000 0.00000 0.00001 0.00001 1.05684 D62 -1.03097 0.00000 0.00000 0.00001 0.00001 -1.03097 D63 1.93015 0.00000 0.00000 0.00002 0.00002 1.93017 D64 -1.22183 0.00000 0.00000 0.00002 0.00002 -1.22181 D65 -2.17108 0.00000 0.00000 0.00002 0.00002 -2.17106 D66 0.96013 0.00000 0.00000 0.00002 0.00002 0.96015 D67 -0.10463 0.00000 0.00000 0.00002 0.00002 -0.10461 D68 3.02658 0.00000 0.00000 0.00002 0.00002 3.02660 D69 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 0.00000 0.00000 0.00000 0.00000 3.13106 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D73 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 -0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13448 D84 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00001 0.00001 -3.12329 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92655 0.00000 0.00000 0.00011 0.00011 -2.92644 D90 0.21669 0.00000 0.00000 0.00011 0.00011 0.21679 D91 0.22977 0.00000 0.00000 0.00012 0.00012 0.22989 D92 -2.91018 0.00000 0.00000 0.00012 0.00012 -2.91006 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00001 0.00001 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00938 D104 -3.11906 0.00000 0.00000 0.00001 0.00001 -3.11905 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00001 -0.00001 3.12341 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.737904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702645 2.596026 2 9 0 -3.549736 -0.996864 1.767345 3 9 0 -6.992074 -0.956245 -1.398004 4 8 0 -0.814856 0.235575 -1.266448 5 7 0 -2.117972 2.018926 0.700386 6 7 0 1.555440 -1.053185 0.250008 7 7 0 -1.848172 2.725541 -0.421975 8 7 0 -3.657530 3.572049 0.623973 9 7 0 8.632052 0.992310 -1.669857 10 6 0 -1.513915 -0.222743 -0.135150 11 6 0 -0.878894 -1.581467 0.288212 12 6 0 -1.366015 0.817233 1.003245 13 6 0 -2.998720 -0.432975 -0.467663 14 6 0 -0.818777 -2.562070 -0.887479 15 6 0 0.489164 -1.409262 0.897565 16 6 0 -3.943088 -0.804491 0.487845 17 6 0 -3.470895 -0.248802 -1.767170 18 6 0 2.658557 -0.984803 1.075105 19 6 0 -5.286274 -0.986555 0.209004 20 6 0 -4.810136 -0.420945 -2.100103 21 6 0 -3.202373 2.529652 1.300655 22 6 0 2.416978 -1.301285 2.383377 23 6 0 -5.695608 -0.786909 -1.100015 24 6 0 3.953512 -0.574080 0.498799 25 6 0 -2.798462 3.644434 -0.421829 26 6 0 5.151765 -0.726408 1.207585 27 6 0 3.989648 -0.016913 -0.785320 28 6 0 6.357027 -0.323186 0.655829 29 6 0 5.189550 0.387809 -1.348574 30 6 0 6.378873 0.237092 -0.626852 31 6 0 7.624955 0.654489 -1.203854 32 1 0 -1.530692 -1.998292 1.060826 33 1 0 -0.311694 1.081038 1.105824 34 1 0 -1.733415 0.429183 1.952119 35 1 0 -0.159696 -2.178744 -1.667178 36 1 0 -1.814759 -2.714492 -1.309957 37 1 0 -0.436492 -3.527479 -0.547841 38 1 0 -1.011865 1.182567 -1.366767 39 1 0 -2.757874 0.030774 -2.532864 40 1 0 -5.983277 -1.271760 0.986509 41 1 0 -5.164116 -0.275547 -3.113359 42 1 0 -3.611480 2.120448 2.212955 43 1 0 3.101839 -1.308153 3.218276 44 1 0 -2.866377 4.390483 -1.200329 45 1 0 5.152438 -1.174320 2.195022 46 1 0 3.063219 0.096850 -1.335498 47 1 0 7.280176 -0.445898 1.210557 48 1 0 5.209091 0.820881 -2.342188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754634 4.676620 0.000000 4 O 4.600393 4.266424 6.292517 0.000000 5 N 5.073555 3.504759 6.083729 2.957513 0.000000 6 N 2.560132 5.326191 8.705478 3.094970 4.809851 7 N 5.960959 4.641631 6.400618 2.825032 1.353436 8 N 7.158807 4.711039 5.976037 4.773525 2.188212 9 N 9.348239 12.812772 15.747511 9.485750 11.055994 10 C 3.851199 2.891940 5.669485 1.406617 2.467405 11 C 2.834613 3.108535 6.372221 2.392218 3.829887 12 C 3.662995 2.939972 6.368969 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419562 2.855148 14 C 3.920971 4.117778 6.399134 2.823199 5.019437 15 C 1.745161 4.152023 7.838608 3.014781 4.311439 16 C 5.233943 1.352351 3.588282 3.734317 3.368666 17 C 6.250857 3.613670 3.610466 2.745886 3.614114 18 C 2.534430 6.246778 9.962518 4.363116 5.654912 19 C 6.542091 2.333259 2.343746 4.864580 4.394600 20 C 7.399407 4.108216 2.353794 4.133795 4.587314 21 C 5.942301 3.574182 5.813439 4.189635 1.340556 22 C 1.715644 6.006150 10.146337 5.111546 5.867029 23 C 7.497141 3.587562 1.341006 4.989481 4.890157 24 C 3.981739 7.621462 11.115295 5.148686 6.605092 25 C 7.097853 5.186380 6.301234 4.033409 2.089188 26 C 4.705954 8.723680 12.422349 6.530452 7.787373 27 C 4.968837 8.019894 11.038838 4.835131 6.607192 28 C 6.079920 9.991659 13.521002 7.446023 8.792786 29 C 6.287144 9.380906 12.255648 6.006897 7.762645 30 C 6.759629 10.287473 13.446225 7.222106 8.782532 31 C 8.190711 11.680269 14.706791 8.450432 10.020601 32 H 2.775466 2.361899 6.079343 3.304359 4.075888 33 H 3.335206 3.903870 7.419377 2.568200 2.075247 34 H 3.345019 2.316630 6.387193 3.352672 2.059613 35 H 4.387723 4.968415 6.946103 2.533527 5.201984 36 H 4.787805 3.928126 5.468435 3.115220 5.151569 37 H 3.827744 4.632104 7.092932 3.849693 5.928579 38 H 5.213131 4.584034 6.351252 0.972456 2.489195 39 H 6.457836 4.491645 4.493391 2.328320 3.849172 40 H 6.948555 2.570486 2.608280 5.836134 5.084395 41 H 8.352190 5.191126 2.597542 4.752725 5.393352 42 H 5.821935 3.149605 5.825245 4.845626 2.128083 43 H 2.452567 6.815098 11.104998 6.151125 6.682489 44 H 8.044106 6.188503 6.756327 4.634260 3.130033 45 H 4.439711 8.714484 12.666750 7.041177 8.080199 46 H 4.897768 7.386137 10.110482 3.881169 5.889307 47 H 6.780735 10.858203 14.517650 8.492908 9.729379 48 H 7.108154 9.844262 12.366005 6.147172 8.023616 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695625 12.765208 0.000000 10 C 3.202955 2.981002 4.424003 10.333069 0.000000 11 C 2.491290 4.471485 5.864494 10.045718 1.558402 12 C 3.549750 2.430095 3.603318 10.350723 1.548990 13 C 4.651890 3.361855 4.203084 11.779285 1.536036 14 C 3.034389 5.406956 6.926068 10.127383 2.553755 15 C 1.297331 4.929596 6.487171 8.869376 2.546890 16 C 5.509286 4.204471 4.387959 12.884810 2.574381 17 C 5.475407 3.645476 4.511241 12.166805 2.548321 18 C 1.379249 6.026483 7.801370 6.864869 4.410779 19 C 6.842162 5.098857 4.858588 14.183294 3.864265 20 C 6.814932 4.635700 4.969214 13.523121 3.842576 21 C 6.047922 2.199929 1.323503 12.298007 3.533852 22 C 2.314101 6.502063 7.984018 7.766365 4.791466 23 C 7.380458 5.253552 5.111400 14.448951 4.328488 24 C 2.458086 6.737571 8.667988 5.389376 5.515260 25 C 6.440144 1.321899 1.355337 11.800339 4.085010 26 C 3.735945 7.973113 9.819420 4.831776 6.818204 27 C 2.840973 6.460125 8.564233 4.832479 5.545655 28 C 4.873687 8.819392 10.745475 3.509285 7.911224 29 C 4.223586 7.473494 9.607349 3.509909 6.839709 30 C 5.069438 8.597594 10.649690 2.595193 7.921447 31 C 6.470616 9.728346 11.796083 1.159968 9.242867 32 H 3.327892 4.961259 5.978544 10.939912 2.140845 33 H 2.962013 2.720169 4.199039 9.364981 2.164532 34 H 3.988880 3.304958 3.917116 10.994486 2.197700 35 H 2.807878 5.334181 7.110263 9.346145 2.829656 36 H 4.068375 5.512131 6.830556 11.090797 2.771189 37 H 3.275132 6.411625 7.883625 10.194405 3.500347 38 H 3.768767 1.993191 4.083162 9.650554 1.934899 39 H 5.246334 3.541917 4.828626 11.462973 2.713067 40 H 7.577762 5.921262 5.385446 15.026315 4.725861 41 H 7.554429 5.219728 5.571485 13.929301 4.711315 42 H 6.373552 3.227731 2.152703 12.893913 3.924783 43 H 3.356632 7.350151 8.731315 7.731055 5.807647 44 H 7.161666 2.101097 2.150310 11.999246 4.923984 45 H 4.090984 8.430072 10.129746 5.633763 7.125690 46 H 2.471802 5.645024 7.815689 5.650269 4.742692 47 H 5.836442 9.800506 11.667107 3.491818 8.899256 48 H 4.856003 7.557771 9.745973 3.492575 7.152550 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526666 2.528303 0.000000 14 C 1.532137 3.910754 3.075946 0.000000 15 C 1.507497 2.900023 3.870699 2.495206 0.000000 16 C 3.167465 3.088193 1.393862 3.839521 4.492046 17 C 3.566380 3.638977 1.394844 3.627506 4.912183 18 C 3.672705 4.410178 5.889773 4.293176 2.217646 19 C 4.448055 4.387813 2.448925 4.862412 5.831679 20 C 4.743998 4.798522 2.438490 4.688903 6.168091 21 C 4.829585 2.528446 3.456238 6.032834 5.413406 22 C 3.915480 4.550156 6.181599 4.770554 2.436343 23 C 5.075356 5.073692 2.792552 5.194213 6.529092 24 C 4.940782 5.521556 7.020505 5.352440 3.585841 25 C 5.612392 3.475026 4.082581 6.531207 6.171639 26 C 6.159969 6.701196 8.326041 6.588347 4.722526 27 C 5.225227 5.707704 7.007945 5.441435 4.126030 28 C 7.353704 7.814514 9.423602 7.673758 5.972421 29 C 6.586587 6.977886 8.276319 6.709276 5.510738 30 C 7.537883 7.935809 9.402850 7.727186 6.302619 31 C 8.918587 9.259336 10.704532 9.041181 7.719750 32 H 1.093397 2.820925 2.634692 2.149549 2.110314 33 H 2.842383 1.091653 3.462398 4.183614 2.624184 34 H 2.746181 1.089004 2.863504 4.224627 3.071127 35 H 2.167379 4.190732 3.542118 1.090530 2.755181 36 H 2.171114 4.245628 2.704911 1.092567 3.447439 37 H 2.163716 4.705996 4.018382 1.092479 2.726330 38 H 3.224364 2.424015 2.714030 3.780120 3.754712 39 H 3.753446 3.880703 2.130288 3.631836 4.938097 40 H 5.161228 5.067868 3.424290 5.643474 6.474512 41 H 5.624877 5.706678 3.422490 5.391169 7.023702 42 H 4.987568 2.864242 3.752486 6.271989 5.568158 43 H 4.950375 5.420826 7.181149 5.813842 3.495998 44 H 6.467614 4.458132 4.880580 7.254553 7.021243 45 H 6.338663 6.919309 8.607023 6.861710 4.846104 46 H 4.581859 5.060314 6.146621 4.726571 3.725682 47 H 8.289189 8.740428 10.415003 8.629773 6.866140 48 H 7.053640 7.377258 8.512000 7.063691 6.143879 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630166 6.796352 0.000000 19 C 1.383852 2.783010 7.991900 0.000000 20 C 2.756148 1.390699 8.135186 2.424581 0.000000 21 C 3.510816 4.147705 6.837599 4.230610 4.780803 22 C 6.655095 7.280234 1.367515 8.010433 8.550307 23 C 2.364938 2.384115 8.634951 1.385981 1.384979 24 C 7.899969 7.769314 1.475714 9.253527 9.142170 25 C 4.683013 4.173654 7.310930 5.294640 4.836397 26 C 9.123622 9.133868 2.510061 10.488923 10.501122 27 C 8.072765 7.528446 2.483907 9.379318 8.906631 28 C 10.312723 10.122475 3.780504 11.670740 11.502618 29 C 9.391438 8.693895 3.763537 10.679786 10.060447 30 C 10.434095 9.927455 4.269712 11.758896 11.304751 31 C 11.781769 11.146799 5.704914 13.091563 12.513644 32 H 2.751932 3.850022 4.310124 3.981660 4.820192 33 H 4.138133 4.472485 3.618154 5.461289 5.724499 34 H 2.923817 4.160723 4.696587 4.203043 5.158433 35 H 4.565824 3.833890 4.109521 5.587770 4.990377 36 H 3.377866 3.005239 5.356389 4.164664 3.854474 37 H 4.558895 4.630777 4.321861 5.527160 5.584696 38 H 3.997507 2.873320 4.912457 5.045664 4.187588 39 H 3.350684 1.082981 6.586848 3.865954 2.145486 40 H 2.151599 3.865393 8.647051 1.082437 3.409886 41 H 3.839188 2.163316 8.901713 3.399787 1.083112 42 H 3.411926 4.634059 7.088769 4.058845 5.147613 43 H 7.572314 8.317315 2.212292 8.917376 9.574530 44 H 5.567495 4.712718 8.037175 6.062562 5.266653 45 H 9.261740 9.535063 2.740360 10.627617 10.875134 46 H 7.295570 6.557474 2.672963 8.559982 7.927323 47 H 11.252225 11.157564 4.654904 12.617888 12.535419 48 H 9.716651 8.764532 4.630724 10.951168 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793643 8.843792 0.000000 24 C 7.841098 2.537991 9.782997 0.000000 25 C 2.091132 7.715577 5.337620 8.014523 0.000000 26 C 8.966728 3.031836 11.090274 1.400496 9.217666 27 C 7.909579 3.763448 9.720911 1.400251 7.721141 28 C 9.996830 4.411926 12.188685 2.421671 10.036251 29 C 9.057057 4.946479 10.951183 2.421943 8.675990 30 C 10.038495 5.208137 12.127059 2.794184 9.791604 31 C 11.270307 6.619388 13.398724 4.229409 10.871934 32 H 4.832630 4.221262 4.845948 5.693922 5.970416 33 H 3.239207 3.840997 6.110767 4.615180 3.884422 34 H 2.644657 4.517329 5.147172 5.954815 4.136157 35 H 6.343099 4.880182 5.736305 4.917813 6.513323 36 H 6.020117 5.791845 4.338276 6.412949 6.495566 37 H 6.910562 4.657281 5.955999 5.393529 7.551895 38 H 3.705145 5.655976 5.087971 5.587586 3.185220 39 H 4.597590 7.261053 3.369264 7.389150 4.185290 40 H 4.720471 8.515656 2.161346 9.973184 6.024568 41 H 5.585794 9.420150 2.144185 9.811624 5.311017 42 H 1.080327 6.933946 4.875662 8.211450 3.150494 43 H 7.625556 1.079879 9.813991 2.942747 8.520096 44 H 3.135364 8.552953 5.900847 8.604929 1.080400 45 H 9.182710 2.744875 11.344049 2.162148 9.658422 46 H 7.219797 4.025226 8.806448 2.146489 6.912268 47 H 10.897056 5.075223 13.184309 3.404368 10.998838 48 H 9.324319 5.884764 11.092359 3.404938 8.705236 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426138 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720025 3.720404 2.453958 2.454232 1.435225 32 H 6.804003 6.148843 8.073791 7.527306 8.390853 33 H 5.755572 4.825294 6.829801 6.063690 6.962622 34 H 7.021070 6.359719 8.228103 7.669663 8.514529 35 H 6.211695 4.761118 7.162900 5.941645 7.047796 36 H 7.669612 6.422096 8.738464 7.660686 8.735794 37 H 6.492775 5.654307 7.607116 6.900942 7.786362 38 H 6.947072 5.176095 7.788373 6.252162 7.487617 39 H 8.782179 6.970311 9.663047 8.043107 9.335717 40 H 11.150581 10.206530 12.381125 11.534247 12.557959 41 H 11.193357 9.448707 12.122120 10.523921 11.818888 42 H 9.268755 8.446011 10.381094 9.651148 10.555505 43 H 2.929761 4.299335 4.258232 5.300089 5.283156 44 H 9.811790 8.161032 10.523078 8.996741 10.151561 45 H 1.084277 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393436 47 H 2.146818 3.872354 1.083968 3.408069 2.157520 48 H 3.872761 2.147738 3.408042 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276893 3.312138 0.000000 34 H 9.878766 2.593865 1.778320 0.000000 35 H 8.297148 3.058463 4.282385 4.730453 0.000000 36 H 10.023447 2.492840 4.743549 4.531054 1.775913 37 H 9.105280 2.474570 4.897817 4.856643 1.774434 38 H 8.654482 4.034881 2.571819 3.478970 3.480640 39 H 10.486106 4.305543 4.508536 4.617718 3.518794 40 H 13.917331 4.512083 6.141397 4.678348 6.463650 41 H 12.964240 5.795986 6.571745 6.158362 5.545973 42 H 11.835585 4.756164 3.632450 2.540775 6.741905 43 H 6.623124 5.156668 4.671499 5.291614 5.938283 44 H 11.136683 6.907484 4.774638 5.187816 7.120310 45 H 4.583693 6.828583 6.010802 7.074263 6.644112 46 H 4.597578 5.588918 4.280037 5.824652 3.959233 47 H 2.675650 8.947834 7.744611 9.086281 8.163076 48 H 2.675797 8.059337 6.514256 8.172691 6.186862 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979314 4.815209 0.000000 39 H 3.149834 4.689381 2.394777 0.000000 40 H 4.973106 6.181369 6.023004 4.948314 0.000000 41 H 4.518728 6.285490 4.734751 2.494155 4.297952 42 H 6.246260 7.042842 4.522392 5.255299 4.317021 43 H 6.830493 5.623952 6.644462 8.318929 9.355290 44 H 7.183216 8.308081 3.709129 4.560097 6.823366 45 H 7.949770 6.655583 7.499326 9.293987 11.201525 46 H 5.630184 5.099426 4.217353 5.943330 9.439487 47 H 9.706563 8.493237 8.834729 10.723939 13.291029 48 H 7.930878 7.348505 6.307341 8.008318 11.862903 41 42 43 44 45 41 H 0.000000 42 H 6.043268 0.000000 43 H 10.463360 7.604908 0.000000 44 H 5.541761 4.166383 9.360456 0.000000 45 H 11.636924 9.362802 2.295629 10.334255 0.000000 46 H 8.425468 7.825475 4.765751 7.322135 4.294797 47 H 13.175192 11.234727 4.715179 11.495890 2.455003 48 H 10.459459 10.012026 6.316015 8.902756 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478389 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627304 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 3103.0281880523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9860679266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. 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 234. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003359 -0.000002380 2 9 0.000000333 -0.000002236 -0.000000231 3 9 -0.000000823 0.000001934 0.000000206 4 8 -0.000000771 0.000001884 0.000000292 5 7 -0.000000750 -0.000000570 0.000003347 6 7 -0.000000353 -0.000000691 -0.000001092 7 7 0.000000159 0.000000330 0.000003686 8 7 0.000000299 -0.000001116 0.000005168 9 7 -0.000000857 0.000001688 -0.000000271 10 6 -0.000000015 -0.000000088 0.000000649 11 6 0.000000083 -0.000000070 -0.000001701 12 6 0.000000407 -0.000001447 0.000000887 13 6 -0.000000276 0.000000599 0.000000391 14 6 -0.000000303 0.000001101 -0.000002973 15 6 0.000000484 -0.000001109 -0.000002071 16 6 0.000001076 -0.000000300 -0.000000203 17 6 -0.000000533 0.000002492 0.000000366 18 6 0.000000624 -0.000001074 -0.000001347 19 6 -0.000001032 -0.000000176 -0.000000773 20 6 -0.000000241 0.000002761 0.000000511 21 6 0.000000872 -0.000001753 0.000004213 22 6 0.000000620 -0.000003370 -0.000002304 23 6 0.000000506 0.000001419 0.000001240 24 6 0.000000034 -0.000000984 -0.000001639 25 6 0.000000277 0.000000704 0.000005783 26 6 0.000000131 -0.000001502 -0.000002286 27 6 -0.000000215 0.000000812 -0.000000570 28 6 -0.000000284 -0.000001075 -0.000001825 29 6 -0.000000172 0.000001398 -0.000000295 30 6 -0.000000235 0.000000552 -0.000000842 31 6 0.000000705 0.000001704 -0.000001181 32 1 0.000000231 -0.000001546 -0.000001935 33 1 0.000000318 -0.000001348 0.000001573 34 1 0.000000312 -0.000002450 0.000001028 35 1 -0.000000469 0.000002085 -0.000002549 36 1 -0.000000440 0.000001627 -0.000003036 37 1 -0.000000141 0.000000615 -0.000004409 38 1 0.000000031 0.000001876 0.000001862 39 1 -0.000000459 0.000003324 0.000000817 40 1 0.000000392 -0.000001152 -0.000000099 41 1 -0.000000693 0.000004109 0.000000948 42 1 0.000000312 -0.000002699 0.000003662 43 1 0.000000722 -0.000004226 -0.000002252 44 1 -0.000000229 0.000001603 0.000006398 45 1 0.000000457 -0.000003006 -0.000002279 46 1 -0.000000294 0.000001605 -0.000000484 47 1 0.000000308 -0.000001754 -0.000001986 48 1 -0.000000468 0.000002878 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001778 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 0.000000151 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 1.59D-11 DEPred=-6.74D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00307 0.00436 0.00507 0.00671 Eigenvalues --- 0.00892 0.00999 0.01181 0.01490 0.01530 Eigenvalues --- 0.01739 0.01891 0.01984 0.02101 0.02106 Eigenvalues --- 0.02149 0.02163 0.02176 0.02197 0.02210 Eigenvalues --- 0.02213 0.02222 0.02234 0.02249 0.02259 Eigenvalues --- 0.02275 0.02287 0.02309 0.02335 0.02480 Eigenvalues --- 0.02522 0.02722 0.03191 0.03606 0.04005 Eigenvalues --- 0.04998 0.05286 0.05359 0.05590 0.05614 Eigenvalues --- 0.05704 0.06078 0.06466 0.06620 0.07164 Eigenvalues --- 0.07818 0.08468 0.08605 0.09327 0.12401 Eigenvalues --- 0.14499 0.15294 0.15560 0.15933 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16041 0.16109 0.16173 0.16472 0.17117 Eigenvalues --- 0.17740 0.19619 0.20958 0.21971 0.22206 Eigenvalues --- 0.22855 0.23040 0.23322 0.23968 0.24248 Eigenvalues --- 0.24299 0.24778 0.24859 0.25054 0.25324 Eigenvalues --- 0.25628 0.25909 0.26385 0.26788 0.27529 Eigenvalues --- 0.28891 0.29399 0.30150 0.30816 0.32176 Eigenvalues --- 0.32608 0.32830 0.34227 0.34519 0.34527 Eigenvalues --- 0.34610 0.34666 0.34776 0.35040 0.35206 Eigenvalues --- 0.35479 0.35492 0.35576 0.35640 0.35665 Eigenvalues --- 0.35756 0.35783 0.36058 0.36079 0.36377 Eigenvalues --- 0.36624 0.40612 0.41718 0.42199 0.42609 Eigenvalues --- 0.42978 0.43571 0.44299 0.45970 0.46589 Eigenvalues --- 0.46780 0.46834 0.47590 0.47805 0.47932 Eigenvalues --- 0.48185 0.49291 0.49804 0.50547 0.52193 Eigenvalues --- 0.52641 0.53592 0.55476 0.56520 0.61505 Eigenvalues --- 0.64278 0.65760 1.29089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.19588534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56803 0.43197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.87505 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90024 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000031 0.000004 NO Predicted change in Energy=-4.480786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702642 2.596024 2 9 0 -3.549735 -0.996903 1.767336 3 9 0 -6.992075 -0.956241 -1.398011 4 8 0 -0.814860 0.235586 -1.266441 5 7 0 -2.117983 2.018921 0.700395 6 7 0 1.555443 -1.053183 0.250006 7 7 0 -1.848167 2.725546 -0.421955 8 7 0 -3.657533 3.572052 0.623980 9 7 0 8.632058 0.992290 -1.669870 10 6 0 -1.513918 -0.222743 -0.135147 11 6 0 -0.878892 -1.581466 0.288209 12 6 0 -1.366027 0.817228 1.003254 13 6 0 -2.998721 -0.432976 -0.467662 14 6 0 -0.818774 -2.562063 -0.887487 15 6 0 0.489166 -1.409260 0.897561 16 6 0 -3.943088 -0.804511 0.487839 17 6 0 -3.470898 -0.248780 -1.767167 18 6 0 2.658559 -0.984799 1.075105 19 6 0 -5.286274 -0.986575 0.208996 20 6 0 -4.810138 -0.420922 -2.100101 21 6 0 -3.202387 2.529647 1.300658 22 6 0 2.416979 -1.301282 2.383376 23 6 0 -5.695609 -0.786907 -1.100018 24 6 0 3.953515 -0.574080 0.498797 25 6 0 -2.798453 3.644443 -0.421811 26 6 0 5.151761 -0.726358 1.207604 27 6 0 3.989658 -0.016966 -0.785345 28 6 0 6.357024 -0.323142 0.655845 29 6 0 5.189562 0.387749 -1.348601 30 6 0 6.378878 0.237082 -0.626859 31 6 0 7.624960 0.654474 -1.203865 32 1 0 -1.530686 -1.998299 1.060822 33 1 0 -0.311708 1.081035 1.105844 34 1 0 -1.733435 0.429172 1.952123 35 1 0 -0.159702 -2.178727 -1.667188 36 1 0 -1.814758 -2.714491 -1.309960 37 1 0 -0.436478 -3.527471 -0.547858 38 1 0 -1.011856 1.182582 -1.366746 39 1 0 -2.757879 0.030812 -2.532855 40 1 0 -5.983274 -1.271796 0.986498 41 1 0 -5.164121 -0.275506 -3.113354 42 1 0 -3.611508 2.120437 2.212949 43 1 0 3.101839 -1.308152 3.218276 44 1 0 -2.866357 4.390500 -1.200305 45 1 0 5.152430 -1.174225 2.195062 46 1 0 3.063235 0.096760 -1.335540 47 1 0 7.280167 -0.445814 1.210591 48 1 0 5.209107 0.820781 -2.342233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754637 4.676621 0.000000 4 O 4.600390 4.266424 6.292516 0.000000 5 N 5.073551 3.504779 6.083722 2.957509 0.000000 6 N 2.560131 5.326190 8.705483 3.094976 4.809858 7 N 5.960947 4.641655 6.400628 2.825027 1.353436 8 N 7.158805 4.711076 5.976041 4.773519 2.188211 9 N 9.348242 12.812781 15.747514 9.485758 11.056017 10 C 3.851196 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108526 6.372225 2.392219 3.829887 12 C 3.662991 2.939979 6.368963 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920975 4.117761 6.399136 2.823200 5.019435 15 C 1.745161 4.152020 7.838612 3.014781 4.311442 16 C 5.233940 1.352351 3.588283 3.734315 3.368673 17 C 6.250859 3.613670 3.610466 2.745884 3.614099 18 C 2.534430 6.246779 9.962523 4.363120 5.654919 19 C 6.542091 2.333259 2.343746 4.864580 4.394604 20 C 7.399409 4.108216 2.353794 4.133792 4.587299 21 C 5.942304 3.574212 5.813430 4.189630 1.340555 22 C 1.715644 6.006149 10.146341 5.111546 5.867031 23 C 7.497142 3.587561 1.341007 4.989479 4.890150 24 C 3.981740 7.621465 11.115299 5.148691 6.605103 25 C 7.097844 5.186414 6.301249 4.033404 2.089188 26 C 4.705954 8.723677 12.422352 6.530452 7.787362 27 C 4.968840 8.019907 11.038843 4.835145 6.607234 28 C 6.079920 9.991659 13.521005 7.446024 8.792781 29 C 6.287147 9.380919 12.255653 6.006911 7.762688 30 C 6.759632 10.287481 13.446230 7.222114 8.782552 31 C 8.190714 11.680278 14.706795 8.450441 10.020622 32 H 2.775463 2.361887 6.079351 3.304361 4.075890 33 H 3.335195 3.903873 7.419373 2.568206 2.075247 34 H 3.345025 2.316632 6.387179 3.352672 2.059612 35 H 4.387731 4.968399 6.946096 2.533523 5.201978 36 H 4.787805 3.928105 5.468438 3.115228 5.151570 37 H 3.827749 4.632090 7.092942 3.849692 5.928580 38 H 5.213116 4.584044 6.351265 0.972456 2.489187 39 H 6.457839 4.491645 4.493392 2.328317 3.849149 40 H 6.948551 2.570483 2.608283 5.836132 5.084402 41 H 8.352195 5.191126 2.597541 4.752723 5.393332 42 H 5.821947 3.149634 5.825222 4.845623 2.128084 43 H 2.452567 6.815097 11.105001 6.151125 6.682491 44 H 8.044095 6.188539 6.756352 4.634256 3.130033 45 H 4.439710 8.714475 12.666756 7.041173 8.080169 46 H 4.897773 7.386156 10.110488 3.881194 5.889376 47 H 6.780734 10.858197 14.517653 8.492906 9.729361 48 H 7.108157 9.844280 12.366010 6.147191 8.023676 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979095 2.254852 0.000000 9 N 7.612382 10.695633 12.765224 0.000000 10 C 3.202960 2.981004 4.424005 10.333078 0.000000 11 C 2.491290 4.471485 5.864498 10.045718 1.558402 12 C 3.549761 2.430094 3.603318 10.350745 1.548989 13 C 4.651894 3.361863 4.203090 11.779291 1.536036 14 C 3.034389 5.406956 6.926070 10.127377 2.553754 15 C 1.297330 4.929591 6.487174 8.869376 2.546891 16 C 5.509287 4.204488 4.387981 12.884816 2.574380 17 C 5.475414 3.645472 4.511227 12.166810 2.548321 18 C 1.379249 6.026477 7.801373 6.864871 4.410783 19 C 6.842164 5.098874 4.858610 14.183300 3.864265 20 C 6.814938 4.635699 4.969201 13.523124 3.842575 21 C 6.047932 2.199929 1.323503 12.298032 3.533852 22 C 2.314101 6.502053 7.984018 7.766369 4.791467 23 C 7.380462 5.253561 5.111404 14.448955 4.328487 24 C 2.458086 6.737569 8.667995 5.389378 5.515265 25 C 6.440143 1.321899 1.355336 11.800345 4.085013 26 C 3.735949 7.973086 9.819400 4.831777 6.818203 27 C 2.840968 6.460157 8.564273 4.832479 5.545669 28 C 4.873689 8.819371 10.745459 3.509286 7.911224 29 C 4.223583 7.473526 9.607390 3.509909 6.839723 30 C 5.069438 8.597599 10.649703 2.595193 7.921455 31 C 6.470616 9.728353 11.796098 1.159968 9.242876 32 H 3.327891 4.961263 5.978554 10.939912 2.140846 33 H 2.962026 2.720164 4.199036 9.365010 2.164533 34 H 3.988897 3.304957 3.917117 10.994516 2.197698 35 H 2.807883 5.334174 7.110255 9.346143 2.829652 36 H 4.068377 5.512139 6.830561 11.090794 2.771192 37 H 3.275124 6.411625 7.883630 10.194385 3.500348 38 H 3.768761 1.993184 4.083155 9.650552 1.934901 39 H 5.246342 3.541900 4.828598 11.462976 2.713067 40 H 7.577761 5.921283 5.385476 15.026320 4.725859 41 H 7.554436 5.219721 5.571460 13.929303 4.711314 42 H 6.373570 3.227732 2.152703 12.893948 3.924784 43 H 3.356631 7.350140 8.731316 7.731062 5.807647 44 H 7.161662 2.101098 2.150310 11.999244 4.923989 45 H 4.090991 8.430027 10.129703 5.633764 7.125685 46 H 2.471793 5.645088 7.815759 5.650269 4.742715 47 H 5.836445 9.800470 11.667075 3.491821 8.899253 48 H 4.855997 7.557824 9.746036 3.492575 7.152568 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839511 4.492045 17 C 3.566387 3.638968 1.394844 3.627517 4.912188 18 C 3.672707 4.410188 5.889776 4.293178 2.217647 19 C 4.448055 4.387812 2.448925 4.862406 5.831680 20 C 4.744005 4.798513 2.438489 4.688912 6.168096 21 C 4.829589 2.528448 3.456236 6.032835 5.413413 22 C 3.915481 4.550160 6.181600 4.770556 2.436343 23 C 5.075358 5.073685 2.792551 5.194214 6.529095 24 C 4.940782 5.521570 7.020509 5.352439 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171637 26 C 6.159973 6.701192 8.326041 6.588362 4.722529 27 C 5.225223 5.707742 7.007955 5.441413 4.126027 28 C 7.353707 7.814515 9.423603 7.673768 5.972423 29 C 6.586583 6.977923 8.276329 6.709256 5.510736 30 C 7.537884 7.935830 9.402856 7.727182 6.302620 31 C 8.918588 9.259358 10.704539 9.041176 7.719751 32 H 1.093397 2.820925 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071138 35 H 2.167379 4.190731 3.542110 1.090530 2.755186 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424009 2.714040 3.780124 3.754704 39 H 3.753456 3.880691 2.130288 3.631854 4.938103 40 H 5.161223 5.067867 3.424289 5.643463 6.474510 41 H 5.624886 5.706666 3.422490 5.391184 7.023709 42 H 4.987575 2.864245 3.752479 6.271991 5.568171 43 H 4.950375 5.420829 7.181150 5.813844 3.495998 44 H 6.467617 4.458131 4.880595 7.254556 7.021239 45 H 6.338673 6.919290 8.607022 6.861740 4.846110 46 H 4.581851 5.060374 6.146637 4.726530 3.725677 47 H 8.289194 8.740420 10.415001 8.629791 6.866143 48 H 7.053633 7.377308 8.512013 7.063658 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796358 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510829 4.147686 6.837609 4.230618 4.780782 22 C 6.655095 7.280237 1.367515 8.010435 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769319 1.475714 9.253531 9.142174 25 C 4.683038 4.173650 7.310925 5.294667 4.836397 26 C 9.123621 9.133871 2.510061 10.488924 10.501125 27 C 8.072774 7.528454 2.483908 9.379327 8.906637 28 C 10.312722 10.122478 3.780504 11.670742 11.502621 29 C 9.391448 8.693902 3.763537 10.679795 10.060452 30 C 10.434101 9.927460 4.269713 11.758902 11.304756 31 C 11.781776 11.146805 5.704915 13.091570 12.513648 32 H 2.751930 3.850034 4.310123 3.981662 4.820203 33 H 4.138132 4.472480 3.618163 5.461287 5.724494 34 H 2.923810 4.160710 4.696604 4.203034 5.158418 35 H 4.565810 3.833890 4.109529 5.587758 4.990375 36 H 3.377854 3.005257 5.356392 4.164655 3.854488 37 H 4.558891 4.630792 4.321856 5.527160 5.584711 38 H 3.997518 2.873330 4.912446 5.045677 4.187599 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411930 4.634035 7.088788 4.058841 5.147584 43 H 7.572314 8.317318 2.212292 8.917378 9.574533 44 H 5.567524 4.712720 8.037166 6.062596 5.266660 45 H 9.261736 9.535066 2.740361 10.627616 10.875139 46 H 7.295585 6.557484 2.672964 8.559994 7.927329 47 H 11.252222 11.157566 4.654903 12.617887 12.535421 48 H 9.716664 8.764539 4.630725 10.951179 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793634 8.843794 0.000000 24 C 7.841112 2.537992 9.783000 0.000000 25 C 2.091132 7.715569 5.337635 8.014520 0.000000 26 C 8.966718 3.031834 11.090276 1.400496 9.217636 27 C 7.909625 3.763453 9.720917 1.400251 7.721174 28 C 9.996826 4.411925 12.188687 2.421671 10.036226 29 C 9.057102 4.946484 10.951189 2.421943 8.676023 30 C 10.038517 5.208141 12.127064 2.794186 9.791607 31 C 11.270331 6.619392 13.398729 4.229411 10.871939 32 H 4.832638 4.221260 4.845955 5.693921 5.970425 33 H 3.239206 3.840997 6.110763 4.615197 3.884416 34 H 2.644659 4.517343 5.147158 5.954836 4.136157 35 H 6.343093 4.880191 5.736298 4.917818 6.513316 36 H 6.020119 5.791847 4.338278 6.412951 6.495577 37 H 6.910567 4.657280 5.956007 5.393518 7.551898 38 H 3.705139 5.655962 5.087983 5.587577 3.185214 39 H 4.597563 7.261057 3.369265 7.389155 4.185270 40 H 4.720486 8.515655 2.161347 9.973186 6.024602 41 H 5.585766 9.420155 2.144185 9.811629 5.311007 42 H 1.080328 6.933964 4.875641 8.211474 3.150495 43 H 7.625564 1.079879 9.813992 2.942750 8.520087 44 H 3.135364 8.552940 5.900871 8.604921 1.080400 45 H 9.182679 2.744868 11.344052 2.162148 9.658371 46 H 7.219868 4.025233 8.806457 2.146489 6.912332 47 H 10.897038 5.075220 13.184310 3.404368 10.998797 48 H 9.324383 5.884770 11.092366 3.404938 8.705292 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435226 32 H 6.804005 6.148838 8.073793 7.527302 8.390853 33 H 5.755565 4.825345 6.829802 6.063738 6.962648 34 H 7.021075 6.359761 8.228113 7.669705 8.514557 35 H 6.211718 4.761097 7.162918 5.941626 7.047798 36 H 7.669628 6.422080 8.738476 7.660671 8.735794 37 H 6.492788 5.654266 7.607121 6.900903 7.786346 38 H 6.947050 5.176107 7.788355 6.252173 7.487614 39 H 8.782183 6.970318 9.663050 8.043113 9.335721 40 H 11.150579 10.206537 12.381124 11.534255 12.557964 41 H 11.193362 9.448711 12.122124 10.523925 11.818893 42 H 9.268757 8.446063 10.381102 9.651201 10.555537 43 H 2.929756 4.299344 4.258230 5.300098 5.283162 44 H 9.811752 8.161060 10.523044 8.996768 10.151556 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276921 3.312134 0.000000 34 H 9.878795 2.593865 1.778320 0.000000 35 H 8.297148 3.058463 4.282390 4.730453 0.000000 36 H 10.023446 2.492838 4.743553 4.531051 1.775913 37 H 9.105262 2.474573 4.897818 4.856647 1.774434 38 H 8.654480 4.034882 2.571812 3.478964 3.480637 39 H 10.486110 4.305555 4.508530 4.617705 3.518802 40 H 13.917336 4.512080 6.141394 4.678339 6.463635 41 H 12.964243 5.795999 6.571738 6.158346 5.545976 42 H 11.835619 4.756174 3.632453 2.540780 6.741902 43 H 6.623131 5.156665 4.671498 5.291627 5.938292 44 H 11.136680 6.907493 4.774632 5.187816 7.120303 45 H 4.583693 6.828590 6.010774 7.074252 6.644151 46 H 4.597578 5.588911 4.280115 5.824712 3.959186 47 H 2.675652 8.947837 7.744599 9.086281 8.163103 48 H 2.675797 8.059330 6.514320 8.172744 6.186828 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815209 0.000000 39 H 3.149864 4.689402 2.394782 0.000000 40 H 4.973090 6.181364 6.023017 4.948314 0.000000 41 H 4.518751 6.285511 4.734761 2.494156 4.297952 42 H 6.246257 7.042849 4.522386 5.255270 4.317024 43 H 6.830493 5.623951 6.644446 8.318931 9.355289 44 H 7.183230 8.308084 3.709126 4.560081 6.823407 45 H 7.949799 6.655620 7.499296 9.293992 11.201520 46 H 5.630151 5.099361 4.217386 5.943338 9.439498 47 H 9.706582 8.493254 8.834704 10.723942 13.291025 48 H 7.930852 7.348449 6.307365 8.008323 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043232 0.000000 43 H 10.463364 7.604928 0.000000 44 H 5.541759 4.166383 9.360441 0.000000 45 H 11.636932 9.362784 2.295611 10.334197 0.000000 46 H 8.425472 7.825550 4.765764 7.322195 4.294797 47 H 13.175197 11.234721 4.715173 11.495839 2.455001 48 H 10.459461 10.012095 6.316027 8.902809 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0274663470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853462640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000531 -0.000003389 -0.000002278 2 9 0.000000361 -0.000002223 -0.000000412 3 9 -0.000000361 0.000001933 0.000000402 4 8 -0.000000286 0.000001648 0.000000562 5 7 0.000000181 -0.000000828 0.000003263 6 7 0.000000015 -0.000000395 -0.000001552 7 7 0.000000061 0.000000535 0.000004011 8 7 0.000000170 -0.000000790 0.000005486 9 7 -0.000000369 0.000001875 -0.000000488 10 6 -0.000000048 0.000000112 0.000000187 11 6 0.000000007 -0.000000324 -0.000001690 12 6 0.000000222 -0.000001261 0.000001422 13 6 -0.000000149 0.000000646 0.000000123 14 6 -0.000000253 0.000001101 -0.000003011 15 6 0.000000198 -0.000001207 -0.000001788 16 6 0.000000111 -0.000000549 -0.000000070 17 6 -0.000000320 0.000002326 0.000000649 18 6 0.000000155 -0.000001455 -0.000001733 19 6 0.000000056 -0.000000166 0.000000046 20 6 -0.000000474 0.000002782 0.000000617 21 6 0.000000405 -0.000001685 0.000004018 22 6 0.000000520 -0.000003187 -0.000002043 23 6 -0.000000226 0.000001537 0.000000335 24 6 0.000000137 -0.000000786 -0.000001494 25 6 0.000000008 0.000000631 0.000005439 26 6 0.000000267 -0.000001677 -0.000001933 27 6 -0.000000167 0.000000868 -0.000000837 28 6 0.000000114 -0.000001069 -0.000001625 29 6 -0.000000314 0.000001553 -0.000000522 30 6 -0.000000151 0.000000603 -0.000000980 31 6 -0.000000126 0.000001364 -0.000000753 32 1 0.000000210 -0.000001350 -0.000002116 33 1 0.000000263 -0.000001447 0.000001566 34 1 0.000000449 -0.000002481 0.000001037 35 1 -0.000000417 0.000002110 -0.000002632 36 1 -0.000000347 0.000001698 -0.000002967 37 1 -0.000000206 0.000000679 -0.000004314 38 1 -0.000000236 0.000001743 0.000001850 39 1 -0.000000538 0.000003276 0.000000770 40 1 0.000000188 -0.000001145 -0.000000205 41 1 -0.000000695 0.000004090 0.000000882 42 1 0.000000545 -0.000002745 0.000003616 43 1 0.000000676 -0.000004243 -0.000002236 44 1 -0.000000140 0.000001581 0.000006362 45 1 0.000000460 -0.000002986 -0.000002521 46 1 -0.000000274 0.000001619 -0.000000415 47 1 0.000000272 -0.000001789 -0.000002057 48 1 -0.000000484 0.000002863 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -3.68D-11 DEPred=-4.48D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00316 0.00459 0.00522 0.00678 Eigenvalues --- 0.00898 0.01012 0.01223 0.01494 0.01524 Eigenvalues --- 0.01739 0.01892 0.01984 0.02101 0.02108 Eigenvalues --- 0.02150 0.02163 0.02182 0.02198 0.02210 Eigenvalues --- 0.02213 0.02222 0.02233 0.02249 0.02258 Eigenvalues --- 0.02275 0.02287 0.02308 0.02335 0.02482 Eigenvalues --- 0.02523 0.02722 0.03196 0.03632 0.04004 Eigenvalues --- 0.04996 0.05284 0.05388 0.05612 0.05615 Eigenvalues --- 0.05705 0.06089 0.06447 0.06647 0.07111 Eigenvalues --- 0.07808 0.08473 0.08587 0.09333 0.12413 Eigenvalues --- 0.14659 0.15369 0.15531 0.15935 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16040 0.16110 0.16174 0.16483 0.17105 Eigenvalues --- 0.17714 0.19620 0.21021 0.21989 0.22249 Eigenvalues --- 0.22858 0.23193 0.23358 0.24024 0.24262 Eigenvalues --- 0.24287 0.24767 0.24857 0.25048 0.25339 Eigenvalues --- 0.25684 0.25910 0.26380 0.26788 0.27591 Eigenvalues --- 0.28925 0.29471 0.30142 0.30800 0.32214 Eigenvalues --- 0.32569 0.32907 0.34294 0.34520 0.34526 Eigenvalues --- 0.34604 0.34668 0.34784 0.35071 0.35192 Eigenvalues --- 0.35468 0.35491 0.35578 0.35638 0.35664 Eigenvalues --- 0.35761 0.35788 0.36055 0.36079 0.36367 Eigenvalues --- 0.36685 0.40657 0.41689 0.42190 0.42663 Eigenvalues --- 0.43121 0.43552 0.44412 0.46004 0.46607 Eigenvalues --- 0.46801 0.46847 0.47589 0.47847 0.47956 Eigenvalues --- 0.48148 0.49288 0.49981 0.50567 0.52204 Eigenvalues --- 0.52632 0.53590 0.55495 0.56515 0.61498 Eigenvalues --- 0.64266 0.65924 1.29069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.88523955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74659132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 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0.00000 2.11094 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 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-3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.665973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702643 2.596028 2 9 0 -3.549737 -0.996901 1.767338 3 9 0 -6.992074 -0.956241 -1.398013 4 8 0 -0.814858 0.235582 -1.266438 5 7 0 -2.117981 2.018923 0.700392 6 7 0 1.555442 -1.053183 0.250009 7 7 0 -1.848158 2.725547 -0.421956 8 7 0 -3.657536 3.572048 0.623963 9 7 0 8.632054 0.992296 -1.669873 10 6 0 -1.513917 -0.222743 -0.135144 11 6 0 -0.878892 -1.581466 0.288215 12 6 0 -1.366027 0.817229 1.003255 13 6 0 -2.998721 -0.432977 -0.467661 14 6 0 -0.818776 -2.562067 -0.887478 15 6 0 0.489166 -1.409260 0.897566 16 6 0 -3.943088 -0.804510 0.487840 17 6 0 -3.470896 -0.248782 -1.767166 18 6 0 2.658559 -0.984800 1.075106 19 6 0 -5.286274 -0.986573 0.208996 20 6 0 -4.810135 -0.420924 -2.100101 21 6 0 -3.202392 2.529644 1.300646 22 6 0 2.416981 -1.301284 2.383378 23 6 0 -5.695607 -0.786907 -1.100019 24 6 0 3.953514 -0.574080 0.498797 25 6 0 -2.798447 3.644442 -0.421820 26 6 0 5.151764 -0.726377 1.207594 27 6 0 3.989653 -0.016945 -0.785336 28 6 0 6.357026 -0.323159 0.655835 29 6 0 5.189556 0.387772 -1.348593 30 6 0 6.378876 0.237086 -0.626860 31 6 0 7.624957 0.654479 -1.203867 32 1 0 -1.530687 -1.998296 1.060830 33 1 0 -0.311708 1.081036 1.105846 34 1 0 -1.733437 0.429176 1.952124 35 1 0 -0.159704 -2.178734 -1.667181 36 1 0 -1.814761 -2.714495 -1.309951 37 1 0 -0.436481 -3.527474 -0.547846 38 1 0 -1.011851 1.182579 -1.366744 39 1 0 -2.757875 0.030809 -2.532853 40 1 0 -5.983275 -1.271793 0.986498 41 1 0 -5.164117 -0.275508 -3.113355 42 1 0 -3.611519 2.120434 2.212934 43 1 0 3.101843 -1.308153 3.218276 44 1 0 -2.866347 4.390498 -1.200315 45 1 0 5.152436 -1.174260 2.195044 46 1 0 3.063227 0.096796 -1.335523 47 1 0 7.280172 -0.445847 1.210573 48 1 0 5.209098 0.820820 -2.342218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600390 4.266424 6.292516 0.000000 5 N 5.073556 3.504781 6.083723 2.957509 0.000000 6 N 2.560131 5.326190 8.705481 3.094972 4.809856 7 N 5.960949 4.641660 6.400634 2.825028 1.353436 8 N 7.158812 4.711075 5.976030 4.773514 2.188211 9 N 9.348241 12.812780 15.747510 9.485753 11.056011 10 C 3.851198 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108525 6.372226 2.392219 3.829887 12 C 3.662996 2.939980 6.368963 2.406991 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855147 14 C 3.920973 4.117758 6.399134 2.823201 5.019435 15 C 1.745161 4.152021 7.838613 3.014780 4.311442 16 C 5.233944 1.352351 3.588283 3.734315 3.368675 17 C 6.250861 3.613670 3.610466 2.745883 3.614098 18 C 2.534430 6.246781 9.962522 4.363117 5.654918 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587299 21 C 5.942312 3.574210 5.813419 4.189626 1.340555 22 C 1.715644 6.006153 10.146343 5.111545 5.867035 23 C 7.497145 3.587561 1.341007 4.989479 4.890151 24 C 3.981740 7.621466 11.115297 5.148687 6.605101 25 C 7.097848 5.186416 6.301249 4.033402 2.089188 26 C 4.705954 8.723681 12.422351 6.530450 7.787369 27 C 4.968839 8.019904 11.038839 4.835137 6.607219 28 C 6.079920 9.991662 13.521003 7.446021 8.792785 29 C 6.287146 9.380915 12.255648 6.006904 7.762673 30 C 6.759631 10.287480 13.446226 7.222109 8.782547 31 C 8.190714 11.680278 14.706791 8.450436 10.020617 32 H 2.775463 2.361886 6.079353 3.304361 4.075890 33 H 3.335198 3.903873 7.419373 2.568206 2.075247 34 H 3.345031 2.316632 6.387179 3.352672 2.059612 35 H 4.387729 4.968396 6.946093 2.533524 5.201978 36 H 4.787804 3.928100 5.468435 3.115230 5.151570 37 H 3.827746 4.632087 7.092941 3.849693 5.928580 38 H 5.213116 4.584045 6.351267 0.972456 2.489186 39 H 6.457840 4.491645 4.493392 2.328316 3.849148 40 H 6.948556 2.570484 2.608283 5.836132 5.084404 41 H 8.352197 5.191126 2.597541 4.752723 5.393332 42 H 5.821958 3.149627 5.825205 4.845618 2.128084 43 H 2.452567 6.815102 11.105004 6.151124 6.682495 44 H 8.044098 6.188543 6.756355 4.634254 3.130034 45 H 4.439711 8.714482 12.666756 7.041172 8.080184 46 H 4.897771 7.386149 10.110483 3.881182 5.889350 47 H 6.780734 10.858203 14.517652 8.492905 9.729371 48 H 7.108156 9.844274 12.366004 6.147182 8.023653 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979093 2.254852 0.000000 9 N 7.612382 10.695620 12.765219 0.000000 10 C 3.202958 2.981006 4.424001 10.333075 0.000000 11 C 2.491290 4.471486 5.864494 10.045718 1.558402 12 C 3.549761 2.430094 3.603318 10.350743 1.548989 13 C 4.651892 3.361868 4.203083 11.779288 1.536036 14 C 3.034390 5.406958 6.926064 10.127380 2.553754 15 C 1.297330 4.929590 6.487173 8.869376 2.546891 16 C 5.509286 4.204494 4.387976 12.884814 2.574380 17 C 5.475411 3.645477 4.511216 12.166804 2.548321 18 C 1.379249 6.026473 7.801375 6.864871 4.410782 19 C 6.842163 5.098881 4.858602 14.183297 3.864265 20 C 6.814936 4.635705 4.969188 13.523118 3.842575 21 C 6.047932 2.199929 1.323503 12.298030 3.533848 22 C 2.314101 6.502052 7.984025 7.766368 4.791468 23 C 7.380461 5.253568 5.111393 14.448950 4.328487 24 C 2.458086 6.737561 8.667994 5.389378 5.515263 25 C 6.440139 1.321899 1.355337 11.800333 4.085012 26 C 3.735947 7.973087 9.819411 4.831777 6.818203 27 C 2.840970 6.460135 8.564257 4.832479 5.545664 28 C 4.873688 8.819370 10.745468 3.509286 7.911224 29 C 4.223584 7.473504 9.607373 3.509909 6.839718 30 C 5.069438 8.597588 10.649699 2.595193 7.921452 31 C 6.470617 9.728341 11.796093 1.159968 9.242874 32 H 3.327891 4.961264 5.978551 10.939912 2.140846 33 H 2.962025 2.720162 4.199038 9.365007 2.164533 34 H 3.988898 3.304957 3.917118 10.994515 2.197698 35 H 2.807883 5.334176 7.110250 9.346146 2.829651 36 H 4.068378 5.512142 6.830554 11.090797 2.771192 37 H 3.275126 6.411627 7.883625 10.194390 3.500348 38 H 3.768755 1.993185 4.083151 9.650543 1.934901 39 H 5.246339 3.541904 4.828587 11.462970 2.713067 40 H 7.577761 5.921289 5.385470 15.026318 4.725859 41 H 7.554434 5.219727 5.571447 13.929296 4.711314 42 H 6.373571 3.227732 2.152703 12.893950 3.924778 43 H 3.356631 7.350139 8.731324 7.731061 5.807649 44 H 7.161657 2.101098 2.150310 11.999228 4.923988 45 H 4.090988 8.430036 10.129725 5.633764 7.125688 46 H 2.471797 5.645054 7.815728 5.650269 4.742706 47 H 5.836443 9.800474 11.667092 3.491820 8.899255 48 H 4.855999 7.557794 9.746008 3.492575 7.152561 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839509 4.492045 17 C 3.566388 3.638967 1.394844 3.627516 4.912188 18 C 3.672706 4.410189 5.889775 4.293177 2.217646 19 C 4.448055 4.387812 2.448925 4.862404 5.831681 20 C 4.744005 4.798513 2.438489 4.688912 6.168096 21 C 4.829586 2.528447 3.456228 6.032829 5.413413 22 C 3.915481 4.550163 6.181602 4.770555 2.436343 23 C 5.075359 5.073685 2.792551 5.194213 6.529096 24 C 4.940782 5.521570 7.020507 5.352439 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159971 6.701199 8.326041 6.588356 4.722528 27 C 5.225224 5.707732 7.007950 5.441422 4.126028 28 C 7.353706 7.814520 9.423603 7.673764 5.972422 29 C 6.586585 6.977914 8.276324 6.709264 5.510737 30 C 7.537884 7.935827 9.402853 7.727184 6.302620 31 C 8.918588 9.259355 10.704536 9.041178 7.719751 32 H 1.093397 2.820924 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071140 35 H 2.167379 4.190732 3.542108 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780125 3.754701 39 H 3.753457 3.880691 2.130287 3.631855 4.938102 40 H 5.161223 5.067867 3.424289 5.643460 6.474511 41 H 5.624887 5.706666 3.422489 5.391184 7.023709 42 H 4.987570 2.864245 3.752468 6.271983 5.568173 43 H 4.950375 5.420833 7.181152 5.813843 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021237 45 H 6.338669 6.919302 8.607023 6.861729 4.846108 46 H 4.581855 5.060355 6.146629 4.726547 3.725679 47 H 8.289192 8.740429 10.415002 8.629784 6.866142 48 H 7.053636 7.377293 8.512006 7.063671 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796356 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510822 4.147676 6.837612 4.230609 4.780771 22 C 6.655098 7.280238 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899971 7.769316 1.475714 9.253531 9.142171 25 C 4.683040 4.173647 7.310922 5.294669 4.836395 26 C 9.123622 9.133868 2.510061 10.488925 10.501123 27 C 8.072770 7.528448 2.483908 9.379323 8.906631 28 C 10.312723 10.122475 3.780504 11.670742 11.502618 29 C 9.391443 8.693896 3.763537 10.679790 10.060446 30 C 10.434099 9.927455 4.269713 11.758900 11.304751 31 C 11.781774 11.146799 5.704915 13.091567 12.513643 32 H 2.751931 3.850035 4.310123 3.981663 4.820205 33 H 4.138132 4.472480 3.618164 5.461287 5.724494 34 H 2.923810 4.160710 4.696607 4.203034 5.158417 35 H 4.565808 3.833889 4.109529 5.587755 4.990373 36 H 3.377850 3.005258 5.356392 4.164651 3.854488 37 H 4.558889 4.630792 4.321856 5.527158 5.584711 38 H 3.997519 2.873331 4.912441 5.045679 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411918 4.634021 7.088795 4.058826 5.147567 43 H 7.572318 8.317319 2.212292 8.917382 9.574535 44 H 5.567527 4.712719 8.037161 6.062599 5.266660 45 H 9.261739 9.535065 2.740361 10.627619 10.875137 46 H 7.295578 6.557476 2.672964 8.559988 7.927323 47 H 11.252224 11.157563 4.654903 12.617888 12.535418 48 H 9.716657 8.764532 4.630725 10.951173 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793624 8.843796 0.000000 24 C 7.841114 2.537992 9.782998 0.000000 25 C 2.091132 7.715571 5.337635 8.014515 0.000000 26 C 8.966731 3.031835 11.090275 1.400496 9.217641 27 C 7.909611 3.763452 9.720912 1.400251 7.721153 28 C 9.996836 4.411925 12.188685 2.421671 10.036228 29 C 9.057090 4.946482 10.951184 2.421943 8.676001 30 C 10.038516 5.208140 12.127060 2.794185 9.791597 31 C 11.270329 6.619392 13.398724 4.229411 10.871928 32 H 4.832634 4.221260 4.845957 5.693921 5.970424 33 H 3.239208 3.840999 6.110763 4.615196 3.884416 34 H 2.644659 4.517349 5.147157 5.954838 4.136157 35 H 6.343088 4.880189 5.736295 4.917819 6.513314 36 H 6.020111 5.791846 4.338276 6.412951 6.495575 37 H 6.910562 4.657278 5.956006 5.393520 7.551896 38 H 3.705135 5.655959 5.087985 5.587571 3.185212 39 H 4.597552 7.261056 3.369265 7.389150 4.185266 40 H 4.720479 8.515659 2.161347 9.973186 6.024604 41 H 5.585754 9.420155 2.144185 9.811625 5.311004 42 H 1.080328 6.933975 4.875624 8.211480 3.150495 43 H 7.625574 1.079879 9.813995 2.942749 8.520090 44 H 3.135364 8.552940 5.900873 8.604913 1.080400 45 H 9.182702 2.744871 11.344052 2.162148 9.658385 46 H 7.219842 4.025231 8.806451 2.146489 6.912298 47 H 10.897055 5.075221 13.184309 3.404368 10.998806 48 H 9.324360 5.884768 11.092359 3.404938 8.705259 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804004 6.148840 8.073792 7.527304 8.390853 33 H 5.755573 4.825333 6.829808 6.063727 6.962645 34 H 7.021084 6.359754 8.228120 7.669699 8.514557 35 H 6.211712 4.761108 7.162913 5.941636 7.047800 36 H 7.669623 6.422088 8.738472 7.660679 8.735795 37 H 6.492781 5.654280 7.607116 6.900916 7.786350 38 H 6.947048 5.176093 7.788351 6.252159 7.487605 39 H 8.782179 6.970311 9.663045 8.043106 9.335715 40 H 11.150581 10.206534 12.381125 11.534251 12.557962 41 H 11.193359 9.448705 12.122120 10.523919 11.818887 42 H 9.268774 8.446054 10.381117 9.651192 10.555540 43 H 2.929758 4.299341 4.258231 5.300095 5.283160 44 H 9.811755 8.161036 10.523044 8.996742 10.151543 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276918 3.312132 0.000000 34 H 9.878795 2.593864 1.778320 0.000000 35 H 8.297150 3.058463 4.282392 4.730454 0.000000 36 H 10.023448 2.492838 4.743553 4.531050 1.775913 37 H 9.105267 2.474573 4.897819 4.856647 1.774434 38 H 8.654471 4.034882 2.571811 3.478964 3.480638 39 H 10.486104 4.305557 4.508530 4.617704 3.518801 40 H 13.917335 4.512081 6.141394 4.678339 6.463631 41 H 12.964237 5.796001 6.571738 6.158346 5.545975 42 H 11.835622 4.756169 3.632457 2.540781 6.741896 43 H 6.623129 5.156666 4.671500 5.291634 5.938290 44 H 11.136665 6.907493 4.774631 5.187816 7.120301 45 H 4.583694 6.828587 6.010788 7.074268 6.644139 46 H 4.597578 5.588914 4.280093 5.824696 3.959207 47 H 2.675652 8.947835 7.744609 9.086292 8.163095 48 H 2.675797 8.059333 6.514303 8.172732 6.186843 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149866 4.689403 2.394783 0.000000 40 H 4.973086 6.181362 6.023018 4.948314 0.000000 41 H 4.518751 6.285511 4.734763 2.494156 4.297952 42 H 6.246247 7.042843 4.522382 5.255258 4.317010 43 H 6.830492 5.623949 6.644444 8.318931 9.355294 44 H 7.183230 8.308083 3.709124 4.560078 6.823411 45 H 7.949788 6.655603 7.499297 9.293989 11.201525 46 H 5.630166 5.099385 4.217364 5.943331 9.439492 47 H 9.706575 8.493244 8.834703 10.723937 13.291028 48 H 7.930865 7.348469 6.307346 8.008315 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043215 0.000000 43 H 10.463365 7.604943 0.000000 44 H 5.541759 4.166383 9.360442 0.000000 45 H 11.636929 9.362811 2.295618 10.334209 0.000000 46 H 8.425466 7.825528 4.765759 7.322159 4.294797 47 H 13.175192 11.234743 4.715175 11.495845 2.455001 48 H 10.459454 10.012077 6.316023 8.902772 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627304 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 3103.0277059676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855858634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2390 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2286 2029. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000499 -0.000003398 -0.000002255 2 9 0.000000377 -0.000002208 -0.000000371 3 9 -0.000000319 0.000001947 0.000000412 4 8 -0.000000305 0.000001621 0.000000563 5 7 0.000000145 -0.000000887 0.000003088 6 7 -0.000000028 -0.000000401 -0.000001517 7 7 0.000000023 0.000000558 0.000003877 8 7 0.000000259 -0.000000778 0.000005473 9 7 -0.000000304 0.000001900 -0.000000520 10 6 0.000000040 0.000000158 0.000000210 11 6 0.000000039 -0.000000334 -0.000001719 12 6 0.000000270 -0.000001341 0.000001434 13 6 -0.000000047 0.000000662 0.000000232 14 6 -0.000000243 0.000001093 -0.000003009 15 6 0.000000233 -0.000001189 -0.000001825 16 6 0.000000096 -0.000000580 0.000000024 17 6 -0.000000456 0.000002349 0.000000456 18 6 0.000000240 -0.000001445 -0.000001737 19 6 -0.000000072 -0.000000162 -0.000000099 20 6 -0.000000487 0.000002772 0.000000641 21 6 0.000000349 -0.000001501 0.000004139 22 6 0.000000518 -0.000003179 -0.000002074 23 6 -0.000000181 0.000001515 0.000000405 24 6 0.000000101 -0.000000799 -0.000001469 25 6 0.000000013 0.000000520 0.000005527 26 6 0.000000273 -0.000001674 -0.000001953 27 6 -0.000000168 0.000000859 -0.000000817 28 6 0.000000108 -0.000000963 -0.000001779 29 6 -0.000000108 0.000001508 -0.000000451 30 6 -0.000000031 0.000000659 -0.000001058 31 6 -0.000000457 0.000001239 -0.000000591 32 1 0.000000171 -0.000001353 -0.000002099 33 1 0.000000271 -0.000001426 0.000001569 34 1 0.000000431 -0.000002496 0.000001051 35 1 -0.000000416 0.000002114 -0.000002631 36 1 -0.000000363 0.000001690 -0.000002976 37 1 -0.000000204 0.000000683 -0.000004319 38 1 -0.000000256 0.000001773 0.000001865 39 1 -0.000000525 0.000003302 0.000000749 40 1 0.000000216 -0.000001150 -0.000000207 41 1 -0.000000673 0.000004101 0.000000902 42 1 0.000000524 -0.000002777 0.000003640 43 1 0.000000681 -0.000004242 -0.000002235 44 1 -0.000000139 0.000001568 0.000006382 45 1 0.000000449 -0.000002930 -0.000002477 46 1 -0.000000290 0.000001558 -0.000000453 47 1 0.000000241 -0.000001730 -0.000002019 48 1 -0.000000496 0.000002788 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001753 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 0.000000064 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 5.37D-11 DEPred=-2.67D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00312 0.00432 0.00549 0.00675 Eigenvalues --- 0.00894 0.01002 0.01213 0.01488 0.01547 Eigenvalues --- 0.01740 0.01889 0.01983 0.02100 0.02106 Eigenvalues --- 0.02150 0.02164 0.02178 0.02199 0.02210 Eigenvalues --- 0.02212 0.02222 0.02234 0.02249 0.02261 Eigenvalues --- 0.02275 0.02287 0.02315 0.02337 0.02481 Eigenvalues --- 0.02523 0.02725 0.03197 0.03560 0.04008 Eigenvalues --- 0.05000 0.05288 0.05318 0.05588 0.05615 Eigenvalues --- 0.05701 0.06059 0.06426 0.06635 0.07150 Eigenvalues --- 0.07814 0.08433 0.08587 0.09326 0.12397 Eigenvalues --- 0.14548 0.15323 0.15527 0.15930 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16040 0.16108 0.16164 0.16470 0.17108 Eigenvalues --- 0.17763 0.19584 0.20839 0.21981 0.22170 Eigenvalues --- 0.22858 0.23080 0.23318 0.23979 0.24217 Eigenvalues --- 0.24321 0.24762 0.24863 0.25044 0.25308 Eigenvalues --- 0.25642 0.25904 0.26387 0.26805 0.27521 Eigenvalues --- 0.28911 0.29405 0.30137 0.30751 0.32202 Eigenvalues --- 0.32489 0.32864 0.34182 0.34517 0.34524 Eigenvalues --- 0.34599 0.34669 0.34797 0.35050 0.35207 Eigenvalues --- 0.35462 0.35491 0.35579 0.35641 0.35663 Eigenvalues --- 0.35758 0.35790 0.36055 0.36082 0.36378 Eigenvalues --- 0.36674 0.40493 0.41684 0.42176 0.42621 Eigenvalues --- 0.42953 0.43557 0.44355 0.45975 0.46596 Eigenvalues --- 0.46674 0.46833 0.47603 0.47811 0.47928 Eigenvalues --- 0.48166 0.49276 0.49792 0.50530 0.52200 Eigenvalues --- 0.52654 0.53586 0.55464 0.56506 0.61459 Eigenvalues --- 0.64338 0.65897 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.10390907D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37487510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64656 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 0.00000 0.00000 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2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00001 0.00001 3.12248 D5 -2.84256 0.00000 0.00000 -0.00002 -0.00002 -2.84257 D6 -0.75685 -0.00000 0.00000 -0.00002 -0.00002 -0.75687 D7 1.35651 -0.00000 0.00000 -0.00002 -0.00002 1.35649 D8 3.03735 0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 -1.02817 D11 1.05800 0.00000 0.00000 0.00001 0.00001 1.05801 D12 3.12129 -0.00000 0.00000 0.00001 0.00001 3.12130 D13 1.97290 0.00000 0.00000 0.00001 0.00001 1.97291 D14 -2.22411 0.00000 0.00000 0.00001 0.00001 -2.22410 D15 -0.16081 0.00000 0.00000 0.00001 0.00001 -0.16080 D16 -0.01610 0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11912 -0.00000 0.00000 0.00000 0.00000 0.11912 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92015 -0.00000 0.00000 -0.00000 -0.00000 -0.92015 D31 1.25127 0.00000 0.00000 -0.00000 -0.00000 1.25127 D32 -2.98622 -0.00000 0.00000 -0.00000 -0.00000 -2.98622 D33 -2.99093 -0.00000 0.00000 0.00000 0.00000 -2.99093 D34 -0.81950 0.00000 0.00000 0.00000 0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 0.00000 0.00000 1.22619 D36 1.17585 -0.00000 0.00000 -0.00000 -0.00000 1.17585 D37 -2.93591 0.00000 0.00000 -0.00000 -0.00000 -2.93591 D38 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89022 D39 1.23061 -0.00000 0.00000 0.00001 0.00001 1.23061 D40 -0.85353 -0.00000 0.00000 0.00001 0.00001 -0.85352 D41 -2.96068 0.00000 0.00000 0.00001 0.00001 -2.96067 D42 -2.99784 0.00000 0.00000 0.00001 0.00001 -2.99783 D43 1.20122 0.00000 0.00000 0.00001 0.00001 1.20122 D44 -0.90594 0.00000 0.00000 0.00001 0.00001 -0.90593 D45 -0.88771 0.00000 0.00000 0.00001 0.00001 -0.88770 D46 -2.97184 0.00000 0.00000 0.00001 0.00001 -2.97183 D47 1.20420 0.00000 0.00000 0.00001 0.00001 1.20420 D48 -3.07063 0.00000 0.00000 0.00001 0.00001 -3.07063 D49 0.06471 -0.00000 0.00000 0.00001 0.00001 0.06472 D50 1.14976 -0.00000 0.00000 0.00001 0.00001 1.14977 D51 -1.99808 -0.00000 0.00000 0.00001 0.00001 -1.99807 D52 -0.96892 0.00000 0.00000 0.00001 0.00001 -0.96891 D53 2.16643 0.00000 0.00000 0.00001 0.00001 2.16644 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00001 0.00001 -3.07157 D57 -1.07227 0.00000 0.00000 0.00000 0.00000 -1.07226 D58 3.10860 0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 0.00001 0.00001 1.02079 D60 -3.12403 -0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 -0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 -0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93017 -0.00000 0.00000 -0.00002 -0.00002 1.93015 D64 -1.22181 -0.00000 0.00000 -0.00001 -0.00001 -1.22183 D65 -2.17106 -0.00000 0.00000 -0.00001 -0.00001 -2.17107 D66 0.96015 -0.00000 0.00000 -0.00001 -0.00001 0.96014 D67 -0.10461 -0.00000 0.00000 -0.00001 -0.00001 -0.10462 D68 3.02660 0.00000 0.00000 -0.00001 -0.00001 3.02659 D69 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 0.00000 0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 -0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D89 -2.92647 -0.00000 0.00000 -0.00010 -0.00010 -2.92657 D90 0.21677 -0.00000 0.00000 -0.00010 -0.00010 0.21666 D91 0.22986 -0.00000 0.00000 -0.00010 -0.00010 0.22975 D92 -2.91009 -0.00000 0.00000 -0.00011 -0.00011 -2.91020 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00001 0.00001 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-6.355037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702640 2.596017 2 9 0 -3.549744 -0.996907 1.767325 3 9 0 -6.992067 -0.956234 -1.398039 4 8 0 -0.814856 0.235610 -1.266429 5 7 0 -2.117992 2.018918 0.700429 6 7 0 1.555446 -1.053182 0.250001 7 7 0 -1.848187 2.725555 -0.421916 8 7 0 -3.657558 3.572035 0.624035 9 7 0 8.632066 0.992251 -1.669891 10 6 0 -1.513917 -0.222733 -0.135143 11 6 0 -0.878889 -1.581460 0.288199 12 6 0 -1.366029 0.817224 1.003271 13 6 0 -2.998719 -0.432966 -0.467667 14 6 0 -0.818768 -2.562045 -0.887506 15 6 0 0.489167 -1.409258 0.897554 16 6 0 -3.943090 -0.804508 0.487828 17 6 0 -3.470889 -0.248765 -1.767173 18 6 0 2.658560 -0.984797 1.075101 19 6 0 -5.286274 -0.986573 0.208976 20 6 0 -4.810127 -0.420907 -2.100115 21 6 0 -3.202398 2.529628 1.300701 22 6 0 2.416976 -1.301278 2.383373 23 6 0 -5.695603 -0.786899 -1.100039 24 6 0 3.953518 -0.574082 0.498793 25 6 0 -2.798482 3.644444 -0.421759 26 6 0 5.151753 -0.726268 1.207640 27 6 0 3.989675 -0.017068 -0.785391 28 6 0 6.357017 -0.323061 0.655877 29 6 0 5.189580 0.387638 -1.348653 30 6 0 6.378884 0.237061 -0.626871 31 6 0 7.624967 0.654444 -1.203881 32 1 0 -1.530685 -1.998300 1.060807 33 1 0 -0.311711 1.081035 1.105860 34 1 0 -1.733432 0.429155 1.952136 35 1 0 -0.159691 -2.178704 -1.667201 36 1 0 -1.814750 -2.714468 -1.309986 37 1 0 -0.436476 -3.527457 -0.547883 38 1 0 -1.011865 1.182604 -1.366730 39 1 0 -2.757867 0.030833 -2.532856 40 1 0 -5.983279 -1.271799 0.986473 41 1 0 -5.164104 -0.275487 -3.113370 42 1 0 -3.611510 2.120405 2.212991 43 1 0 3.101834 -1.308153 3.218275 44 1 0 -2.866396 4.390507 -1.200246 45 1 0 5.152414 -1.174052 2.195134 46 1 0 3.063261 0.096589 -1.335617 47 1 0 7.280151 -0.445662 1.210655 48 1 0 5.209135 0.820590 -2.342318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754638 4.676620 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073537 3.504766 6.083725 2.957513 0.000000 6 N 2.560131 5.326199 8.705481 3.094976 4.809867 7 N 5.960938 4.641638 6.400616 2.825032 1.353436 8 N 7.158789 4.711047 5.976032 4.773524 2.188211 9 N 9.348245 12.812794 15.747508 9.485758 11.056048 10 C 3.851190 2.891941 5.669485 1.406618 2.467405 11 C 2.834614 3.108533 6.372224 2.392219 3.829886 12 C 3.662978 2.939977 6.368967 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855147 14 C 3.920979 4.117768 6.399132 2.823203 5.019437 15 C 1.745161 4.152027 7.838612 3.014779 4.311441 16 C 5.233943 1.352351 3.588283 3.734316 3.368667 17 C 6.250855 3.613670 3.610466 2.745884 3.614107 18 C 2.534431 6.246788 9.962522 4.363116 5.654921 19 C 6.542094 2.333259 2.343746 4.864580 4.394600 20 C 7.399407 4.108216 2.353794 4.133793 4.587307 21 C 5.942285 3.574190 5.813435 4.189634 1.340555 22 C 1.715644 6.006155 10.146340 5.111538 5.867021 23 C 7.497143 3.587561 1.341006 4.989479 4.890153 24 C 3.981741 7.621475 11.115298 5.148689 6.605115 25 C 7.097833 5.186388 6.301231 4.033409 2.089188 26 C 4.705953 8.723677 12.422351 6.530440 7.787330 27 C 4.968844 8.019930 11.038842 4.835159 6.607306 28 C 6.079921 9.991661 13.521002 7.446014 8.792760 29 C 6.287151 9.380941 12.255650 6.006923 7.762758 30 C 6.759635 10.287493 13.446226 7.222114 8.782576 31 C 8.190716 11.680290 14.706790 8.450440 10.020651 32 H 2.775466 2.361896 6.079351 3.304360 4.075885 33 H 3.335184 3.903874 7.419375 2.568201 2.075247 34 H 3.345005 2.316635 6.387192 3.352672 2.059613 35 H 4.387732 4.968407 6.946095 2.533529 5.201984 36 H 4.787810 3.928112 5.468432 3.115228 5.151569 37 H 3.827758 4.632096 7.092935 3.849695 5.928580 38 H 5.213113 4.584038 6.351254 0.972456 2.489193 39 H 6.457833 4.491645 4.493391 2.328317 3.849163 40 H 6.948559 2.570485 2.608281 5.836133 5.084396 41 H 8.352191 5.191126 2.597542 4.752723 5.393343 42 H 5.821923 3.149614 5.825239 4.845626 2.128083 43 H 2.452564 6.815101 11.105000 6.151116 6.682479 44 H 8.044085 6.188512 6.756325 4.634260 3.130033 45 H 4.439709 8.714467 12.666757 7.041156 8.080099 46 H 4.897779 7.386191 10.110488 3.881225 5.889500 47 H 6.780733 10.858193 14.517650 8.492891 9.729315 48 H 7.108162 9.844310 12.366006 6.147211 8.023783 6 7 8 9 10 6 N 0.000000 7 N 5.129819 0.000000 8 N 6.979107 2.254853 0.000000 9 N 7.612380 10.695676 12.765274 0.000000 10 C 3.202962 2.981003 4.424003 10.333083 0.000000 11 C 2.491290 4.471485 5.864494 10.045714 1.558402 12 C 3.549767 2.430095 3.603318 10.350764 1.548989 13 C 4.651895 3.361856 4.203083 11.779293 1.536036 14 C 3.034383 5.406958 6.926068 10.127359 2.553755 15 C 1.297330 4.929595 6.487173 8.869375 2.546891 16 C 5.509292 4.204474 4.387962 12.884822 2.574381 17 C 5.475410 3.645471 4.511233 12.166803 2.548321 18 C 1.379249 6.026487 7.801379 6.864872 4.410782 19 C 6.842167 5.098859 4.858590 14.183302 3.864265 20 C 6.814935 4.635695 4.969204 13.523116 3.842576 21 C 6.047940 2.199929 1.323503 12.298068 3.533852 22 C 2.314100 6.502050 7.984010 7.766373 4.791462 23 C 7.380462 5.253550 5.111395 14.448951 4.328487 24 C 2.458086 6.737588 8.668012 5.389378 5.515267 25 C 6.440158 1.321899 1.355337 11.800398 4.085011 26 C 3.735956 7.973061 9.819366 4.831777 6.818194 27 C 2.840958 6.460243 8.564363 4.832479 5.545687 28 C 4.873694 8.819358 10.745440 3.509286 7.911218 29 C 4.223575 7.473612 9.607483 3.509909 6.839739 30 C 5.069437 8.597635 10.649741 2.595193 7.921460 31 C 6.470614 9.728393 11.796142 1.159968 9.242881 32 H 3.327891 4.961259 5.978544 10.939909 2.140845 33 H 2.962035 2.720167 4.199038 9.365032 2.164532 34 H 3.988897 3.304958 3.917117 10.994530 2.197699 35 H 2.807874 5.334183 7.110262 9.346119 2.829655 36 H 4.068372 5.512136 6.830556 11.090773 2.771191 37 H 3.275120 6.411627 7.883625 10.194366 3.500348 38 H 3.768772 1.993190 4.083162 9.650572 1.934899 39 H 5.246336 3.541908 4.828614 11.462966 2.713067 40 H 7.577767 5.921265 5.385449 15.026326 4.725861 41 H 7.554431 5.219720 5.571471 13.929289 4.711314 42 H 6.373571 3.227731 2.152703 12.893977 3.924783 43 H 3.356632 7.350136 8.731305 7.731073 5.807642 44 H 7.161679 2.101097 2.150310 11.999305 4.923985 45 H 4.091006 8.429965 10.129624 5.633761 7.125670 46 H 2.471774 5.645232 7.815904 5.650268 4.742749 47 H 5.836453 9.800432 11.667025 3.491820 8.899241 48 H 4.855985 7.557952 9.746176 3.492575 7.152593 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528302 0.000000 14 C 1.532137 3.910754 3.075944 0.000000 15 C 1.507497 2.900026 3.870701 2.495206 0.000000 16 C 3.167465 3.088194 1.393862 3.839515 4.492049 17 C 3.566383 3.638973 1.394844 3.627510 4.912185 18 C 3.672707 4.410188 5.889776 4.293175 2.217647 19 C 4.448057 4.387814 2.448925 4.862407 5.831683 20 C 4.744002 4.798519 2.438490 4.688906 6.168093 21 C 4.829585 2.528447 3.456237 6.032834 5.413409 22 C 3.915480 4.550150 6.181598 4.770558 2.436342 23 C 5.075358 5.073690 2.792552 5.194212 6.529095 24 C 4.940781 5.521577 7.020510 5.352433 3.585841 25 C 5.612392 3.475025 4.082582 6.531210 6.171639 26 C 6.159982 6.701166 8.326036 6.588386 4.722535 27 C 5.225212 5.707795 7.007965 5.441366 4.126022 28 C 7.353713 7.814497 9.423599 7.673784 5.972428 29 C 6.586573 6.977972 8.276338 6.709212 5.510732 30 C 7.537881 7.935845 9.402858 7.727168 6.302620 31 C 8.918584 9.259375 10.704540 9.041159 7.719750 32 H 1.093397 2.820922 2.634697 2.149549 2.110314 33 H 2.842383 1.091653 3.462398 4.183617 2.624187 34 H 2.746180 1.089004 2.863504 4.224626 3.071132 35 H 2.167379 4.190734 3.542113 1.090530 2.755183 36 H 2.171114 4.245628 2.704910 1.092567 3.447439 37 H 2.163716 4.705996 4.018383 1.092479 2.726329 38 H 3.224364 2.424013 2.714032 3.780125 3.754708 39 H 3.753451 3.880698 2.130288 3.631845 4.938097 40 H 5.161227 5.067869 3.424290 5.643466 6.474516 41 H 5.624882 5.706673 3.422490 5.391175 7.023704 42 H 4.987569 2.864243 3.752485 6.271988 5.568163 43 H 4.950374 5.420818 7.181146 5.813846 3.495997 44 H 6.467615 4.458131 4.880581 7.254555 7.021242 45 H 6.338691 6.919235 8.607014 6.861793 4.846123 46 H 4.581831 5.060467 6.146655 4.726446 3.725666 47 H 8.289204 8.740384 10.414993 8.629823 6.866149 48 H 7.053617 7.377382 8.512027 7.063591 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796353 0.000000 19 C 1.383853 2.783010 7.991907 0.000000 20 C 2.756148 1.390698 8.135187 2.424581 0.000000 21 C 3.510819 4.147698 6.837610 4.230611 4.780795 22 C 6.655097 7.280232 1.367515 8.010437 8.550306 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899977 7.769315 1.475714 9.253534 9.142170 25 C 4.683017 4.173648 7.310935 5.294643 4.836391 26 C 9.123619 9.133864 2.510062 10.488923 10.501121 27 C 8.072789 7.528453 2.483908 9.379336 8.906633 28 C 10.312722 10.122471 3.780506 11.670741 11.502616 29 C 9.391461 8.693900 3.763538 10.679803 10.060447 30 C 10.434107 9.927455 4.269714 11.758905 11.304749 31 C 11.781781 11.146798 5.704916 13.091572 12.513640 32 H 2.751934 3.850030 4.310124 3.981665 4.820201 33 H 4.138134 4.472481 3.618165 5.461289 5.724496 34 H 2.923819 4.160720 4.696599 4.203044 5.158430 35 H 4.565816 3.833888 4.109522 5.587761 4.990373 36 H 3.377856 3.005247 5.356389 4.164655 3.854479 37 H 4.558892 4.630784 4.321857 5.527158 5.584703 38 H 3.997510 2.873321 4.912452 5.045667 4.187589 39 H 3.350684 1.082981 6.586846 3.865954 2.145485 40 H 2.151599 3.865393 8.647058 1.082437 3.409886 41 H 3.839188 2.163316 8.901713 3.399787 1.083112 42 H 3.411928 4.634052 7.088783 4.058845 5.147604 43 H 7.572315 8.317312 2.212294 8.917379 9.574529 44 H 5.567499 4.712713 8.037178 6.062566 5.266647 45 H 9.261730 9.535061 2.740364 10.627614 10.875137 46 H 7.295608 6.557487 2.672964 8.560009 7.927327 47 H 11.252217 11.157557 4.654905 12.617883 12.535415 48 H 9.716682 8.764539 4.630725 10.951190 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886609 0.000000 23 C 4.793639 8.843794 0.000000 24 C 7.841123 2.537994 9.783000 0.000000 25 C 2.091132 7.715565 5.337618 8.014542 0.000000 26 C 8.966681 3.031829 11.090274 1.400497 9.217608 27 C 7.909701 3.763462 9.720918 1.400251 7.721268 28 C 9.996802 4.411923 12.188684 2.421671 10.036212 29 C 9.057179 4.946492 10.951189 2.421944 8.676120 30 C 10.038545 5.208145 12.127062 2.794186 9.791649 31 C 11.270363 6.619396 13.398725 4.229411 10.871988 32 H 4.832629 4.221262 4.845956 5.693921 5.970416 33 H 3.239206 3.840988 6.110766 4.615205 3.884420 34 H 2.644658 4.517328 5.147170 5.954838 4.136157 35 H 6.343098 4.880188 5.736298 4.917807 6.513324 36 H 6.020116 5.791848 4.338274 6.412944 6.495571 37 H 6.910562 4.657287 5.956001 5.393514 7.551897 38 H 3.705145 5.655961 5.087973 5.587589 3.185220 39 H 4.597581 7.261048 3.369264 7.389148 4.185280 40 H 4.720475 8.515661 2.161346 9.973193 6.024574 41 H 5.585784 9.420149 2.144186 9.811621 5.311007 42 H 1.080327 6.933945 4.875657 8.211479 3.150494 43 H 7.625549 1.079879 9.813992 2.942755 8.520082 44 H 3.135364 8.552939 5.900846 8.604947 1.080400 45 H 9.182600 2.744856 11.344052 2.162149 9.658301 46 H 7.219996 4.025245 8.806461 2.146489 6.912485 47 H 10.896985 5.075215 13.184306 3.404368 10.998753 48 H 9.324500 5.884780 11.092366 3.404938 8.705437 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720025 3.720404 2.453959 2.454232 1.435225 32 H 6.804014 6.148830 8.073799 7.527294 8.390852 33 H 5.755532 4.825411 6.829780 6.063797 6.962666 34 H 7.021043 6.359806 8.228091 7.669748 8.514567 35 H 6.211740 4.761040 7.162931 5.941572 7.047778 36 H 7.669650 6.422034 8.738490 7.660626 8.735778 37 H 6.492828 5.654207 7.607150 6.900848 7.786332 38 H 6.947039 5.176154 7.788349 6.252217 7.487631 39 H 8.782175 6.970312 9.663041 8.043106 9.335712 40 H 11.150581 10.206550 12.381126 11.534267 12.557970 41 H 11.193357 9.448701 12.122116 10.523913 11.818882 42 H 9.268714 8.446129 10.381072 9.651268 10.555557 43 H 2.929747 4.299362 4.258228 5.300115 5.283172 44 H 9.811728 8.161160 10.523035 8.996874 10.151605 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147737 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276941 3.312134 0.000000 34 H 9.878807 2.593861 1.778320 0.000000 35 H 8.297125 3.058463 4.282391 4.730453 0.000000 36 H 10.023426 2.492839 4.743551 4.531051 1.775913 37 H 9.105245 2.474571 4.897819 4.856642 1.774434 38 H 8.654498 4.034881 2.571815 3.478968 3.480643 39 H 10.486100 4.305551 4.508532 4.617714 3.518796 40 H 13.917342 4.512086 6.141397 4.678349 6.463639 41 H 12.964230 5.795996 6.571740 6.158359 5.545971 42 H 11.835644 4.756163 3.632451 2.540777 6.741904 43 H 6.623141 5.156666 4.671488 5.291610 5.938289 44 H 11.136736 6.907484 4.774636 5.187816 7.120311 45 H 4.583691 6.828608 6.010707 7.074192 6.644201 46 H 4.597577 5.588895 4.280231 5.824791 3.959082 47 H 2.675652 8.947847 7.744556 9.086241 8.163132 48 H 2.675796 8.059317 6.514408 8.172809 6.186748 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979324 4.815211 0.000000 39 H 3.149850 4.689392 2.394776 0.000000 40 H 4.973093 6.181365 6.023007 4.948314 0.000000 41 H 4.518739 6.285499 4.734751 2.494155 4.297952 42 H 6.246256 7.042841 4.522391 5.255291 4.317023 43 H 6.830495 5.623957 6.644446 8.318923 9.355294 44 H 7.183222 8.308083 3.709130 4.560087 6.823372 45 H 7.949850 6.655700 7.499269 9.293986 11.201521 46 H 5.630070 5.099254 4.217470 5.943336 9.439517 47 H 9.706612 8.493305 8.834686 10.723932 13.291024 48 H 7.930782 7.348363 6.307430 8.008317 11.862929 41 42 43 44 45 41 H 0.000000 42 H 6.043257 0.000000 43 H 10.463358 7.604906 0.000000 44 H 5.541751 4.166382 9.360439 0.000000 45 H 11.636931 9.362698 2.295578 10.334129 0.000000 46 H 8.425461 7.825664 4.765786 7.322356 4.294798 47 H 13.175190 11.234663 4.715163 11.495798 2.454999 48 H 10.459446 10.012200 6.316049 8.902968 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273474160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852273209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2866 1257. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000372 -0.000003201 -0.000002356 2 9 0.000000382 -0.000002225 -0.000000263 3 9 -0.000000667 0.000001937 0.000000285 4 8 -0.000000451 0.000001740 0.000000472 5 7 -0.000000484 -0.000000582 0.000003526 6 7 -0.000000275 -0.000000623 -0.000001244 7 7 0.000000037 0.000000488 0.000003846 8 7 0.000000623 -0.000000896 0.000005443 9 7 -0.000000789 0.000001771 -0.000000302 10 6 -0.000000041 0.000000025 0.000000456 11 6 0.000000133 -0.000000324 -0.000001765 12 6 0.000000384 -0.000001355 0.000001084 13 6 -0.000000248 0.000000576 0.000000352 14 6 -0.000000328 0.000001187 -0.000002970 15 6 0.000000375 -0.000001149 -0.000001955 16 6 0.000000749 -0.000000378 -0.000000195 17 6 -0.000000464 0.000002439 0.000000430 18 6 0.000000405 -0.000001175 -0.000001515 19 6 -0.000000695 -0.000000168 -0.000000519 20 6 -0.000000341 0.000002752 0.000000564 21 6 0.000000528 -0.000001987 0.000004028 22 6 0.000000608 -0.000003326 -0.000002136 23 6 0.000000264 0.000001445 0.000000945 24 6 0.000000212 -0.000000929 -0.000001555 25 6 0.000000053 0.000000658 0.000005359 26 6 0.000000161 -0.000001599 -0.000002177 27 6 -0.000000213 0.000000893 -0.000000639 28 6 -0.000000155 -0.000001076 -0.000001833 29 6 -0.000000246 0.000001499 -0.000000369 30 6 -0.000000292 0.000000567 -0.000000819 31 6 0.000000626 0.000001555 -0.000001137 32 1 0.000000206 -0.000001521 -0.000001979 33 1 0.000000340 -0.000001388 0.000001591 34 1 0.000000329 -0.000002435 0.000001008 35 1 -0.000000463 0.000002087 -0.000002573 36 1 -0.000000417 0.000001650 -0.000003031 37 1 -0.000000158 0.000000642 -0.000004381 38 1 -0.000000063 0.000001852 0.000001835 39 1 -0.000000552 0.000003282 0.000000812 40 1 0.000000322 -0.000001145 -0.000000139 41 1 -0.000000690 0.000004099 0.000000936 42 1 0.000000398 -0.000002730 0.000003638 43 1 0.000000751 -0.000004228 -0.000002294 44 1 -0.000000198 0.000001620 0.000006377 45 1 0.000000436 -0.000003071 -0.000002376 46 1 -0.000000314 0.000001628 -0.000000454 47 1 0.000000313 -0.000001773 -0.000002024 48 1 -0.000000463 0.000002892 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001767 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 0.000000118 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -3.32D-11 DEPred=-6.36D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00234 0.00320 0.00433 0.00509 0.00677 Eigenvalues --- 0.00900 0.01033 0.01206 0.01489 0.01540 Eigenvalues --- 0.01739 0.01892 0.01983 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02202 0.02210 Eigenvalues --- 0.02213 0.02221 0.02234 0.02249 0.02261 Eigenvalues --- 0.02275 0.02287 0.02313 0.02335 0.02483 Eigenvalues --- 0.02523 0.02722 0.03229 0.03616 0.04009 Eigenvalues --- 0.04997 0.05291 0.05359 0.05591 0.05615 Eigenvalues --- 0.05703 0.06086 0.06476 0.06638 0.07144 Eigenvalues --- 0.07804 0.08527 0.08575 0.09330 0.12420 Eigenvalues --- 0.14700 0.15478 0.15560 0.15964 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16040 0.16111 0.16179 0.16494 0.17114 Eigenvalues --- 0.17797 0.19637 0.20984 0.22012 0.22220 Eigenvalues --- 0.22872 0.23282 0.23332 0.23996 0.24238 Eigenvalues --- 0.24352 0.24747 0.24856 0.25041 0.25327 Eigenvalues --- 0.25687 0.25913 0.26403 0.26775 0.27575 Eigenvalues --- 0.28939 0.29512 0.30135 0.30993 0.32368 Eigenvalues --- 0.32532 0.33011 0.34137 0.34517 0.34526 Eigenvalues --- 0.34601 0.34672 0.34799 0.35097 0.35221 Eigenvalues --- 0.35474 0.35491 0.35579 0.35638 0.35663 Eigenvalues --- 0.35757 0.35811 0.36056 0.36105 0.36339 Eigenvalues --- 0.36699 0.40688 0.41645 0.42203 0.42676 Eigenvalues --- 0.43186 0.43596 0.44392 0.46115 0.46587 Eigenvalues --- 0.46745 0.46856 0.47619 0.47830 0.47958 Eigenvalues --- 0.48241 0.49280 0.49946 0.50573 0.52362 Eigenvalues --- 0.52707 0.53623 0.55472 0.56505 0.61520 Eigenvalues --- 0.64339 0.65968 1.29153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.35614436D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66368 0.33632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87505 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A47 2.20563 0.00000 -0.00000 0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 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0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 -0.00000 0.00000 -0.00000 3.12248 D5 -2.84257 0.00000 0.00001 0.00001 0.00002 -2.84255 D6 -0.75687 0.00000 0.00001 0.00001 0.00002 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0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.548310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702636 2.596022 2 9 0 -3.549739 -0.996923 1.767327 3 9 0 -6.992070 -0.956238 -1.398029 4 8 0 -0.814858 0.235602 -1.266430 5 7 0 -2.117993 2.018919 0.700415 6 7 0 1.555445 -1.053182 0.250005 7 7 0 -1.848172 2.725554 -0.421928 8 7 0 -3.657549 3.572043 0.624003 9 7 0 8.632063 0.992263 -1.669888 10 6 0 -1.513919 -0.222737 -0.135142 11 6 0 -0.878890 -1.581462 0.288206 12 6 0 -1.366034 0.817225 1.003267 13 6 0 -2.998721 -0.432972 -0.467664 14 6 0 -0.818771 -2.562052 -0.887496 15 6 0 0.489167 -1.409257 0.897559 16 6 0 -3.943089 -0.804519 0.487831 17 6 0 -3.470894 -0.248764 -1.767168 18 6 0 2.658561 -0.984796 1.075103 19 6 0 -5.286274 -0.986583 0.208982 20 6 0 -4.810132 -0.420906 -2.100107 21 6 0 -3.202403 2.529634 1.300676 22 6 0 2.416979 -1.301277 2.383375 23 6 0 -5.695605 -0.786903 -1.100031 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798463 3.644447 -0.421781 26 6 0 5.151757 -0.726302 1.207625 27 6 0 3.989669 -0.017030 -0.785374 28 6 0 6.357021 -0.323093 0.655862 29 6 0 5.189574 0.387679 -1.348635 30 6 0 6.378883 0.237068 -0.626869 31 6 0 7.624966 0.654453 -1.203879 32 1 0 -1.530683 -1.998300 1.060817 33 1 0 -0.311716 1.081035 1.105862 34 1 0 -1.733444 0.429161 1.952132 35 1 0 -0.159699 -2.178710 -1.667195 36 1 0 -1.814754 -2.714480 -1.309970 37 1 0 -0.436473 -3.527461 -0.547872 38 1 0 -1.011854 1.182599 -1.366727 39 1 0 -2.757873 0.030838 -2.532851 40 1 0 -5.983275 -1.271814 0.986480 41 1 0 -5.164113 -0.275480 -3.113360 42 1 0 -3.611527 2.120415 2.212961 43 1 0 3.101838 -1.308150 3.218276 44 1 0 -2.866365 4.390511 -1.200269 45 1 0 5.152421 -1.174117 2.195106 46 1 0 3.063252 0.096654 -1.335588 47 1 0 7.280158 -0.445721 1.210628 48 1 0 5.209125 0.820661 -2.342288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600383 4.266424 6.292515 0.000000 5 N 5.073543 3.504783 6.083721 2.957509 0.000000 6 N 2.560130 5.326194 8.705483 3.094976 4.809867 7 N 5.960937 4.641659 6.400629 2.825028 1.353436 8 N 7.158798 4.711078 5.976033 4.773517 2.188211 9 N 9.348244 12.812792 15.747511 9.485760 11.056042 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372227 2.392219 3.829887 12 C 3.662984 2.939981 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117755 6.399134 2.823202 5.019436 15 C 1.745161 4.152022 7.838614 3.014779 4.311443 16 C 5.233941 1.352351 3.588283 3.734315 3.368675 17 C 6.250859 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246785 9.962524 4.363117 5.654924 19 C 6.542094 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133792 4.587296 21 C 5.942298 3.574215 5.813423 4.189628 1.340555 22 C 1.715644 6.006153 10.146343 5.111541 5.867029 23 C 7.497144 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621472 11.115299 5.148690 6.605115 25 C 7.097835 5.186418 6.301247 4.033404 2.089188 26 C 4.705953 8.723678 12.422353 6.530445 7.787347 27 C 4.968843 8.019923 11.038844 4.835155 6.607284 28 C 6.079921 9.991661 13.521005 7.446019 8.792773 29 C 6.287150 9.380935 12.255652 6.006920 7.762737 30 C 6.759634 10.287490 13.446229 7.222116 8.782573 31 C 8.190716 11.680289 14.706793 8.450442 10.020646 32 H 2.775464 2.361885 6.079356 3.304361 4.075889 33 H 3.335184 3.903875 7.419372 2.568206 2.075247 34 H 3.345019 2.316635 6.387179 3.352672 2.059612 35 H 4.387734 4.968394 6.946091 2.533525 5.201979 36 H 4.787808 3.928095 5.468434 3.115232 5.151569 37 H 3.827756 4.632084 7.092941 3.849694 5.928580 38 H 5.213107 4.584046 6.351267 0.972456 2.489187 39 H 6.457837 4.491645 4.493391 2.328316 3.849145 40 H 6.948555 2.570483 2.608283 5.836132 5.084404 41 H 8.352196 5.191126 2.597541 4.752722 5.393329 42 H 5.821943 3.149635 5.825214 4.845621 2.128084 43 H 2.452566 6.815101 11.105004 6.151119 6.682488 44 H 8.044085 6.188543 6.756351 4.634256 3.130033 45 H 4.439709 8.714471 12.666759 7.041162 8.080130 46 H 4.897777 7.386179 10.110489 3.881214 5.889457 47 H 6.780733 10.858196 14.517652 8.492898 9.729337 48 H 7.108160 9.844300 12.366008 6.147205 8.023747 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695655 12.765256 0.000000 10 C 3.202963 2.981005 4.424004 10.333084 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549770 2.430094 3.603318 10.350766 1.548989 13 C 4.651896 3.361865 4.203086 11.779294 1.536036 14 C 3.034386 5.406958 6.926067 10.127367 2.553754 15 C 1.297330 4.929591 6.487175 8.869376 2.546891 16 C 5.509290 4.204492 4.387980 12.884822 2.574380 17 C 5.475414 3.645471 4.511219 12.166807 2.548321 18 C 1.379250 6.026479 7.801379 6.864872 4.410784 19 C 6.842166 5.098877 4.858607 14.183303 3.864265 20 C 6.814938 4.635699 4.969192 13.523120 3.842575 21 C 6.047941 2.199929 1.323503 12.298063 3.533850 22 C 2.314101 6.502047 7.984017 7.766372 4.791464 23 C 7.380463 5.253562 5.111397 14.448953 4.328487 24 C 2.458086 6.737576 8.668008 5.389379 5.515268 25 C 6.440150 1.321899 1.355336 11.800372 4.085013 26 C 3.735953 7.973065 9.819382 4.831777 6.818199 27 C 2.840963 6.460206 8.564329 4.832479 5.545683 28 C 4.873692 8.819358 10.745450 3.509287 7.911223 29 C 4.223579 7.473575 9.607448 3.509909 6.839736 30 C 5.069438 8.597617 10.649728 2.595193 7.921461 31 C 6.470616 9.728374 11.796127 1.159968 9.242882 32 H 3.327891 4.961263 5.978552 10.939910 2.140846 33 H 2.962037 2.720162 4.199036 9.365034 2.164533 34 H 3.988906 3.304957 3.917118 10.994538 2.197698 35 H 2.807880 5.334177 7.110253 9.346131 2.829651 36 H 4.068375 5.512141 6.830557 11.090784 2.771192 37 H 3.275119 6.411626 7.883627 10.194369 3.500348 38 H 3.768762 1.993184 4.083155 9.650559 1.934901 39 H 5.246342 3.541898 4.828589 11.462971 2.713067 40 H 7.577764 5.921287 5.385475 15.026325 4.725859 41 H 7.554436 5.219719 5.571450 13.929295 4.711314 42 H 6.373580 3.227732 2.152703 12.893981 3.924782 43 H 3.356631 7.350133 8.731314 7.731069 5.807645 44 H 7.161668 2.101098 2.150310 11.999270 4.923989 45 H 4.091000 8.429983 10.129658 5.633763 7.125677 46 H 2.471782 5.645173 7.815848 5.650268 4.742739 47 H 5.836450 9.800441 11.667047 3.491821 8.899247 48 H 4.855990 7.557899 9.746122 3.492575 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839507 4.492046 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410194 5.889777 4.293177 2.217647 19 C 4.448055 4.387812 2.448925 4.862402 5.831682 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829588 2.528447 3.456233 6.032832 5.413414 22 C 3.915481 4.550158 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194212 6.529097 24 C 4.940782 5.521581 7.020511 5.352435 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171636 26 C 6.159978 6.701182 8.326039 6.588377 4.722533 27 C 5.225217 5.707782 7.007963 5.441384 4.126024 28 C 7.353711 7.814511 9.423602 7.673778 5.972426 29 C 6.586578 6.977961 8.276336 6.709230 5.510734 30 C 7.537883 7.935847 9.402859 7.727174 6.302620 31 C 8.918587 9.259377 10.704542 9.041166 7.719751 32 H 1.093397 2.820923 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071141 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780126 3.754700 39 H 3.753458 3.880689 2.130288 3.631858 4.938103 40 H 5.161223 5.067867 3.424289 5.643457 6.474512 41 H 5.624889 5.706665 3.422490 5.391185 7.023710 42 H 4.987573 2.864246 3.752475 6.271987 5.568174 43 H 4.950374 5.420827 7.181149 5.813846 3.495997 44 H 6.467617 4.458131 4.880596 7.254557 7.021238 45 H 6.338684 6.919262 8.607018 6.861773 4.846118 46 H 4.581840 5.060438 6.146650 4.726479 3.725671 47 H 8.289200 8.740405 10.414998 8.629811 6.866147 48 H 7.053624 7.377361 8.512023 7.063617 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383854 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147679 6.837616 4.230614 4.780775 22 C 6.655097 7.280236 1.367515 8.010438 8.550310 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899976 7.769318 1.475714 9.253534 9.142172 25 C 4.683040 4.173646 7.310928 5.294668 4.836392 26 C 9.123620 9.133868 2.510061 10.488924 10.501124 27 C 8.072784 7.528454 2.483908 9.379334 8.906635 28 C 10.312723 10.122475 3.780505 11.670742 11.502619 29 C 9.391457 8.693902 3.763538 10.679801 10.060450 30 C 10.434106 9.927458 4.269714 11.758906 11.304753 31 C 11.781781 11.146802 5.704916 13.091573 12.513644 32 H 2.751931 3.850038 4.310124 3.981665 4.820207 33 H 4.138133 4.472479 3.618170 5.461288 5.724493 34 H 2.923811 4.160710 4.696612 4.203035 5.158417 35 H 4.565805 3.833888 4.109528 5.587752 4.990372 36 H 3.377847 3.005260 5.356392 4.164648 3.854489 37 H 4.558887 4.630794 4.321855 5.527157 5.584713 38 H 3.997519 2.873330 4.912442 5.045679 4.187600 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411927 4.634027 7.088798 4.058835 5.147574 43 H 7.572316 8.317317 2.212293 8.917381 9.574533 44 H 5.567526 4.712716 8.037167 6.062597 5.266657 45 H 9.261733 9.535065 2.740363 10.627616 10.875140 46 H 7.295600 6.557487 2.672965 8.560005 7.927329 47 H 11.252220 11.157562 4.654904 12.617886 12.535418 48 H 9.716676 8.764540 4.630725 10.951187 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793628 8.843796 0.000000 24 C 7.841126 2.537994 9.783001 0.000000 25 C 2.091132 7.715564 5.337633 8.014529 0.000000 26 C 8.966704 3.031831 11.090276 1.400496 9.217614 27 C 7.909678 3.763459 9.720919 1.400251 7.721227 28 C 9.996820 4.411924 12.188686 2.421671 10.036212 29 C 9.057157 4.946489 10.951190 2.421943 8.676078 30 C 10.038542 5.208144 12.127064 2.794186 9.791628 31 C 11.270360 6.619396 13.398728 4.229411 10.871964 32 H 4.832635 4.221260 4.845959 5.693921 5.970424 33 H 3.239207 3.840993 6.110763 4.615210 3.884416 34 H 2.644659 4.517345 5.147158 5.954849 4.136157 35 H 6.343091 4.880192 5.736293 4.917814 6.513317 36 H 6.020114 5.791848 4.338275 6.412947 6.495577 37 H 6.910564 4.657284 5.956006 5.393512 7.551898 38 H 3.705138 5.655953 5.087985 5.587577 3.185214 39 H 4.597555 7.261054 3.369265 7.389152 4.185264 40 H 4.720485 8.515659 2.161347 9.973190 6.024604 41 H 5.585757 9.420154 2.144185 9.811626 5.311001 42 H 1.080328 6.933968 4.875633 8.211491 3.150495 43 H 7.625564 1.079879 9.813994 2.942753 8.520081 44 H 3.135364 8.552934 5.900870 8.604928 1.080400 45 H 9.182639 2.744861 11.344053 2.162149 9.658324 46 H 7.219952 4.025241 8.806460 2.146489 6.912422 47 H 10.897015 5.075217 13.184308 3.404368 10.998765 48 H 9.324461 5.884776 11.092367 3.404938 8.705376 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527298 8.390852 33 H 5.755551 4.825396 6.829797 6.063785 6.962669 34 H 7.021068 6.359800 8.228112 7.669743 8.514576 35 H 6.211735 4.761064 7.162929 5.941596 7.047789 36 H 7.669642 6.422054 8.738486 7.660646 8.735786 37 H 6.492809 5.654226 7.607135 6.900865 7.786334 38 H 6.947035 5.176130 7.788343 6.252194 7.487618 39 H 8.782179 6.970315 9.663045 8.043110 9.335717 40 H 11.150580 10.206546 12.381126 11.534263 12.557969 41 H 11.193361 9.448706 12.122121 10.523918 11.818887 42 H 9.268746 8.446116 10.381100 9.651255 10.555564 43 H 2.929750 4.299355 4.258229 5.300108 5.283168 44 H 9.811728 8.161112 10.523028 8.996823 10.151576 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276944 3.312131 0.000000 34 H 9.878816 2.593863 1.778320 0.000000 35 H 8.297137 3.058463 4.282394 4.730454 0.000000 36 H 10.023436 2.492838 4.743554 4.531048 1.775913 37 H 9.105248 2.474573 4.897820 4.856647 1.774434 38 H 8.654485 4.034882 2.571810 3.478964 3.480639 39 H 10.486105 4.305560 4.508529 4.617704 3.518803 40 H 13.917342 4.512082 6.141395 4.678340 6.463628 41 H 12.964236 5.796005 6.571737 6.158345 5.545974 42 H 11.835650 4.756171 3.632455 2.540781 6.741899 43 H 6.623137 5.156665 4.671493 5.291628 5.938293 44 H 11.136703 6.907493 4.774631 5.187816 7.120304 45 H 4.583693 6.828600 6.010737 7.074227 6.644186 46 H 4.597578 5.588902 4.280198 5.824771 3.959124 47 H 2.675653 8.947842 7.744580 9.086269 8.163124 48 H 2.675796 8.059323 6.514386 8.172795 6.186781 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815210 0.000000 39 H 3.149871 4.689407 2.394781 0.000000 40 H 4.973081 6.181359 6.023019 4.948314 0.000000 41 H 4.518754 6.285514 4.734762 2.494155 4.297952 42 H 6.246250 7.042845 4.522385 5.255263 4.317020 43 H 6.830494 5.623954 6.644437 8.318928 9.355294 44 H 7.183231 8.308085 3.709126 4.560075 6.823410 45 H 7.949831 6.655666 7.499271 9.293990 11.201521 46 H 5.630104 5.099292 4.217432 5.943338 9.439510 47 H 9.706602 8.493282 8.834685 10.723937 13.291025 48 H 7.930812 7.348392 6.307400 8.008320 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043222 0.000000 43 H 10.463363 7.604932 0.000000 44 H 5.541753 4.166382 9.360434 0.000000 45 H 11.636934 9.362748 2.295590 10.334147 0.000000 46 H 8.425466 7.825630 4.765778 7.322286 4.294798 47 H 13.175194 11.234702 4.715166 11.495803 2.454999 48 H 10.459452 10.012170 6.316040 8.902896 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627302 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 3103.0271546989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850346200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. 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 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000562 -0.000003356 -0.000002267 2 9 0.000000357 -0.000002201 -0.000000394 3 9 -0.000000321 0.000001932 0.000000425 4 8 -0.000000212 0.000001619 0.000000626 5 7 0.000000151 -0.000000912 0.000003279 6 7 0.000000091 -0.000000364 -0.000001641 7 7 0.000000064 0.000000548 0.000003995 8 7 0.000000280 -0.000000820 0.000005521 9 7 -0.000000235 0.000001932 -0.000000552 10 6 -0.000000075 0.000000173 0.000000104 11 6 0.000000012 -0.000000407 -0.000001739 12 6 0.000000257 -0.000001259 0.000001472 13 6 -0.000000187 0.000000657 0.000000124 14 6 -0.000000261 0.000001125 -0.000003011 15 6 0.000000074 -0.000001229 -0.000001707 16 6 0.000000099 -0.000000543 -0.000000090 17 6 -0.000000294 0.000002313 0.000000683 18 6 0.000000204 -0.000001493 -0.000001671 19 6 0.000000136 -0.000000166 0.000000144 20 6 -0.000000432 0.000002784 0.000000604 21 6 0.000000367 -0.000001574 0.000003998 22 6 0.000000483 -0.000003156 -0.000002056 23 6 -0.000000346 0.000001533 0.000000255 24 6 0.000000084 -0.000000757 -0.000001500 25 6 -0.000000103 0.000000649 0.000005399 26 6 0.000000341 -0.000001699 -0.000001898 27 6 -0.000000144 0.000000898 -0.000000869 28 6 0.000000149 -0.000000950 -0.000001788 29 6 -0.000000149 0.000001512 -0.000000454 30 6 -0.000000012 0.000000672 -0.000001069 31 6 -0.000000578 0.000001177 -0.000000544 32 1 0.000000211 -0.000001347 -0.000002116 33 1 0.000000296 -0.000001444 0.000001580 34 1 0.000000445 -0.000002486 0.000001036 35 1 -0.000000412 0.000002108 -0.000002642 36 1 -0.000000329 0.000001700 -0.000002961 37 1 -0.000000203 0.000000680 -0.000004310 38 1 -0.000000273 0.000001727 0.000001840 39 1 -0.000000568 0.000003265 0.000000765 40 1 0.000000167 -0.000001145 -0.000000206 41 1 -0.000000697 0.000004081 0.000000879 42 1 0.000000563 -0.000002759 0.000003596 43 1 0.000000680 -0.000004237 -0.000002263 44 1 -0.000000135 0.000001565 0.000006362 45 1 0.000000441 -0.000002947 -0.000002491 46 1 -0.000000282 0.000001554 -0.000000443 47 1 0.000000229 -0.000001730 -0.000002027 48 1 -0.000000495 0.000002780 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000058 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 2.32D-11 DEPred=-2.55D-11 R=-9.10D-01 Trust test=-9.10D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00314 0.00428 0.00580 0.00678 Eigenvalues --- 0.00903 0.01029 0.01256 0.01483 0.01563 Eigenvalues --- 0.01740 0.01891 0.01983 0.02101 0.02108 Eigenvalues --- 0.02151 0.02164 0.02183 0.02201 0.02210 Eigenvalues --- 0.02213 0.02223 0.02234 0.02249 0.02264 Eigenvalues --- 0.02274 0.02287 0.02320 0.02335 0.02484 Eigenvalues --- 0.02522 0.02724 0.03232 0.03561 0.04012 Eigenvalues --- 0.05003 0.05281 0.05348 0.05579 0.05617 Eigenvalues --- 0.05711 0.06070 0.06617 0.06643 0.07154 Eigenvalues --- 0.07820 0.08565 0.08697 0.09327 0.12428 Eigenvalues --- 0.14656 0.15440 0.15790 0.15974 0.15998 Eigenvalues --- 0.16002 0.16003 0.16005 0.16012 0.16018 Eigenvalues --- 0.16040 0.16113 0.16214 0.16494 0.17114 Eigenvalues --- 0.17927 0.19696 0.20776 0.22012 0.22221 Eigenvalues --- 0.22888 0.23215 0.23346 0.23996 0.24254 Eigenvalues --- 0.24473 0.24777 0.24866 0.25053 0.25326 Eigenvalues --- 0.25671 0.25907 0.26428 0.26806 0.27531 Eigenvalues --- 0.28930 0.29471 0.30131 0.31174 0.32403 Eigenvalues --- 0.32656 0.32973 0.34282 0.34520 0.34525 Eigenvalues --- 0.34581 0.34674 0.34781 0.35075 0.35215 Eigenvalues --- 0.35485 0.35499 0.35582 0.35652 0.35671 Eigenvalues --- 0.35757 0.35873 0.36057 0.36132 0.36382 Eigenvalues --- 0.36655 0.40511 0.41635 0.42174 0.42658 Eigenvalues --- 0.43139 0.43566 0.44426 0.46045 0.46603 Eigenvalues --- 0.46832 0.47170 0.47648 0.47907 0.48006 Eigenvalues --- 0.48295 0.49277 0.49851 0.50675 0.52451 Eigenvalues --- 0.52913 0.53632 0.55594 0.56546 0.61568 Eigenvalues --- 0.64516 0.65799 1.29295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.23751993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46731 0.53269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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-0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.047832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702633 2.596021 2 9 0 -3.549742 -0.996923 1.767325 3 9 0 -6.992068 -0.956236 -1.398038 4 8 0 -0.814857 0.235609 -1.266426 5 7 0 -2.117996 2.018918 0.700425 6 7 0 1.555446 -1.053181 0.250003 7 7 0 -1.848178 2.725558 -0.421916 8 7 0 -3.657558 3.572036 0.624017 9 7 0 8.632066 0.992251 -1.669894 10 6 0 -1.513918 -0.222734 -0.135140 11 6 0 -0.878889 -1.581460 0.288204 12 6 0 -1.366035 0.817225 1.003272 13 6 0 -2.998720 -0.432969 -0.467665 14 6 0 -0.818769 -2.562046 -0.887500 15 6 0 0.489168 -1.409255 0.897558 16 6 0 -3.943090 -0.804517 0.487828 17 6 0 -3.470891 -0.248760 -1.767169 18 6 0 2.658562 -0.984795 1.075102 19 6 0 -5.286274 -0.986582 0.208976 20 6 0 -4.810129 -0.420903 -2.100112 21 6 0 -3.202409 2.529627 1.300686 22 6 0 2.416979 -1.301274 2.383374 23 6 0 -5.695603 -0.786902 -1.100037 24 6 0 3.953519 -0.574082 0.498793 25 6 0 -2.798471 3.644448 -0.421767 26 6 0 5.151756 -0.726281 1.207633 27 6 0 3.989674 -0.017055 -0.785387 28 6 0 6.357019 -0.323074 0.655870 29 6 0 5.189579 0.387650 -1.348648 30 6 0 6.378886 0.237061 -0.626873 31 6 0 7.624968 0.654444 -1.203884 32 1 0 -1.530683 -1.998300 1.060814 33 1 0 -0.311718 1.081036 1.105868 34 1 0 -1.733444 0.429157 1.952136 35 1 0 -0.159697 -2.178703 -1.667198 36 1 0 -1.814752 -2.714473 -1.309975 37 1 0 -0.436471 -3.527456 -0.547879 38 1 0 -1.011855 1.182606 -1.366722 39 1 0 -2.757869 0.030843 -2.532851 40 1 0 -5.983277 -1.271814 0.986472 41 1 0 -5.164107 -0.275477 -3.113365 42 1 0 -3.611532 2.120403 2.212970 43 1 0 3.101837 -1.308147 3.218276 44 1 0 -2.866376 4.390513 -1.200253 45 1 0 5.152418 -1.174075 2.195123 46 1 0 3.063259 0.096612 -1.335607 47 1 0 7.280155 -0.445684 1.210643 48 1 0 5.209133 0.820613 -2.342310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600380 4.266424 6.292515 0.000000 5 N 5.073538 3.504778 6.083721 2.957511 0.000000 6 N 2.560130 5.326197 8.705483 3.094976 4.809871 7 N 5.960933 4.641654 6.400627 2.825030 1.353436 8 N 7.158793 4.711068 5.976028 4.773518 2.188211 9 N 9.348245 12.812796 15.747510 9.485760 11.056053 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108527 6.372226 2.392219 3.829887 12 C 3.662979 2.939980 6.368963 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117757 6.399132 2.823203 5.019436 15 C 1.745161 4.152025 7.838614 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368672 17 C 6.250857 3.613670 3.610466 2.745883 3.614099 18 C 2.534430 6.246788 9.962524 4.363116 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394603 20 C 7.399410 4.108216 2.353794 4.133792 4.587299 21 C 5.942292 3.574205 5.813421 4.189629 1.340555 22 C 1.715644 6.006156 10.146343 5.111538 5.867026 23 C 7.497145 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621476 11.115299 5.148690 6.605120 25 C 7.097831 5.186410 6.301242 4.033405 2.089188 26 C 4.705953 8.723679 12.422353 6.530442 7.787341 27 C 4.968844 8.019930 11.038843 4.835158 6.607304 28 C 6.079921 9.991663 13.521004 7.446016 8.792770 29 C 6.287151 9.380942 12.255651 6.006923 7.762757 30 C 6.759635 10.287495 13.446228 7.222116 8.782581 31 C 8.190717 11.680293 14.706792 8.450443 10.020656 32 H 2.775465 2.361888 6.079356 3.304361 4.075888 33 H 3.335180 3.903875 7.419373 2.568205 2.075247 34 H 3.345013 2.316635 6.387183 3.352672 2.059612 35 H 4.387735 4.968396 6.946089 2.533526 5.201980 36 H 4.787810 3.928097 5.468432 3.115232 5.151569 37 H 3.827760 4.632086 7.092939 3.849694 5.928580 38 H 5.213104 4.584044 6.351265 0.972456 2.489189 39 H 6.457835 4.491645 4.493391 2.328316 3.849150 40 H 6.948558 2.570484 2.608283 5.836132 5.084401 41 H 8.352194 5.191126 2.597541 4.752722 5.393332 42 H 5.821937 3.149625 5.825213 4.845621 2.128084 43 H 2.452565 6.815103 11.105004 6.151116 6.682485 44 H 8.044081 6.188535 6.756344 4.634257 3.130033 45 H 4.439709 8.714470 12.666759 7.041158 8.080114 46 H 4.897779 7.386189 10.110489 3.881223 5.889490 47 H 6.780733 10.858196 14.517652 8.492894 9.729328 48 H 7.108161 9.844309 12.366007 6.147211 8.023777 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695668 12.765273 0.000000 10 C 3.202964 2.981006 4.424002 10.333086 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350772 1.548989 13 C 4.651896 3.361864 4.203083 11.779295 1.536036 14 C 3.034384 5.406959 6.926065 10.127362 2.553754 15 C 1.297330 4.929592 6.487174 8.869376 2.546891 16 C 5.509291 4.204488 4.387972 12.884824 2.574380 17 C 5.475413 3.645473 4.511220 12.166805 2.548321 18 C 1.379250 6.026482 7.801382 6.864872 4.410784 19 C 6.842167 5.098874 4.858598 14.183305 3.864265 20 C 6.814937 4.635700 4.969191 13.523117 3.842575 21 C 6.047945 2.199929 1.323503 12.298076 3.533849 22 C 2.314100 6.502045 7.984015 7.766373 4.791463 23 C 7.380463 5.253561 5.111392 14.448953 4.328487 24 C 2.458086 6.737582 8.668015 5.389379 5.515269 25 C 6.440154 1.321899 1.355337 11.800388 4.085012 26 C 3.735955 7.973060 9.819377 4.831777 6.818197 27 C 2.840960 6.460229 8.564354 4.832479 5.545688 28 C 4.873693 8.819356 10.745449 3.509287 7.911222 29 C 4.223577 7.473598 9.607474 3.509909 6.839740 30 C 5.069438 8.597627 10.649741 2.595193 7.921462 31 C 6.470616 9.728385 11.796142 1.159968 9.242884 32 H 3.327891 4.961262 5.978548 10.939910 2.140846 33 H 2.962041 2.720162 4.199037 9.365042 2.164533 34 H 3.988908 3.304957 3.917117 10.994544 2.197698 35 H 2.807878 5.334179 7.110253 9.346125 2.829652 36 H 4.068374 5.512142 6.830554 11.090778 2.771192 37 H 3.275117 6.411627 7.883625 10.194364 3.500348 38 H 3.768764 1.993187 4.083156 9.650563 1.934901 39 H 5.246339 3.541903 4.828593 11.462968 2.713067 40 H 7.577766 5.921282 5.385464 15.026328 4.725859 41 H 7.554434 5.219722 5.571451 13.929291 4.711314 42 H 6.373582 3.227732 2.152703 12.893993 3.924780 43 H 3.356631 7.350130 8.731312 7.731072 5.807643 44 H 7.161673 2.101098 2.150310 11.999288 4.923988 45 H 4.091004 8.429968 10.129641 5.633762 7.125673 46 H 2.471777 5.645210 7.815887 5.650268 4.742748 47 H 5.836452 9.800432 11.667038 3.491821 8.899245 48 H 4.855988 7.557934 9.746160 3.492575 7.152593 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839507 4.492048 17 C 3.566387 3.638968 1.394844 3.627515 4.912187 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448056 4.387812 2.448925 4.862402 5.831683 20 C 4.744005 4.798513 2.438489 4.688910 6.168096 21 C 4.829586 2.528447 3.456231 6.032830 5.413414 22 C 3.915481 4.550156 6.181599 4.770559 2.436343 23 C 5.075359 5.073686 2.792551 5.194211 6.529097 24 C 4.940782 5.521584 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082589 6.531209 6.171637 26 C 6.159980 6.701177 8.326038 6.588383 4.722534 27 C 5.225214 5.707797 7.007966 5.441372 4.126023 28 C 7.353712 7.814509 9.423601 7.673782 5.972427 29 C 6.586576 6.977976 8.276339 6.709218 5.510733 30 C 7.537883 7.935853 9.402860 7.727170 6.302620 31 C 8.918586 9.259383 10.704543 9.041162 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746182 1.089004 2.863498 4.224626 3.071140 35 H 2.167379 4.190733 3.542106 1.090530 2.755185 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726329 38 H 3.224363 2.424009 2.714040 3.780126 3.754701 39 H 3.753456 3.880691 2.130288 3.631854 4.938100 40 H 5.161224 5.067868 3.424289 5.643458 6.474514 41 H 5.624887 5.706667 3.422490 5.391182 7.023708 42 H 4.987570 2.864245 3.752473 6.271983 5.568172 43 H 4.950374 5.420824 7.181148 5.813847 3.495997 44 H 6.467616 4.458131 4.880592 7.254557 7.021239 45 H 6.338688 6.919250 8.607016 6.861786 4.846121 46 H 4.581835 5.060463 6.146655 4.726458 3.725669 47 H 8.289202 8.740397 10.414996 8.629818 6.866148 48 H 7.053620 7.377382 8.512027 7.063600 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796355 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510821 4.147681 6.837619 4.230609 4.780776 22 C 6.655098 7.280234 1.367515 8.010439 8.550309 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683034 4.173646 7.310931 5.294661 4.836391 26 C 9.123621 9.133866 2.510062 10.488925 10.501123 27 C 8.072789 7.528454 2.483908 9.379337 8.906634 28 C 10.312724 10.122473 3.780505 11.670743 11.502617 29 C 9.391461 8.693901 3.763538 10.679804 10.060448 30 C 10.434108 9.927457 4.269714 11.758907 11.304751 31 C 11.781783 11.146800 5.704917 13.091574 12.513642 32 H 2.751933 3.850037 4.310124 3.981666 4.820207 33 H 4.138133 4.472480 3.618171 5.461288 5.724493 34 H 2.923813 4.160713 4.696612 4.203037 5.158421 35 H 4.565806 3.833886 4.109527 5.587752 4.990370 36 H 3.377847 3.005256 5.356391 4.164647 3.854486 37 H 4.558888 4.630790 4.321855 5.527156 5.584709 38 H 3.997518 2.873329 4.912443 5.045677 4.187598 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411921 4.634029 7.088800 4.058831 5.147576 43 H 7.572317 8.317315 2.212293 8.917382 9.574531 44 H 5.567519 4.712716 8.037170 6.062589 5.266654 45 H 9.261732 9.535063 2.740363 10.627616 10.875139 46 H 7.295606 6.557488 2.672965 8.560009 7.927328 47 H 11.252219 11.157559 4.654904 12.617886 12.535416 48 H 9.716682 8.764540 4.630725 10.951191 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793626 8.843796 0.000000 24 C 7.841132 2.537994 9.783001 0.000000 25 C 2.091132 7.715562 5.337628 8.014537 0.000000 26 C 8.966698 3.031830 11.090276 1.400497 9.217609 27 C 7.909700 3.763461 9.720919 1.400251 7.721253 28 C 9.996818 4.411924 12.188686 2.421671 10.036211 29 C 9.057180 4.946491 10.951190 2.421944 8.676104 30 C 10.038553 5.208145 12.127063 2.794187 9.791641 31 C 11.270372 6.619396 13.398727 4.229412 10.871979 32 H 4.832632 4.221261 4.845960 5.693921 5.970422 33 H 3.239207 3.840991 6.110763 4.615214 3.884416 34 H 2.644659 4.517341 5.147161 5.954851 4.136157 35 H 6.343091 4.880192 5.736291 4.917812 6.513318 36 H 6.020111 5.791849 4.338273 6.412945 6.495575 37 H 6.910562 4.657286 5.956004 5.393511 7.551897 38 H 3.705139 5.655951 5.087983 5.587579 3.185216 39 H 4.597559 7.261051 3.369265 7.389149 4.185268 40 H 4.720478 8.515662 2.161347 9.973193 6.024595 41 H 5.585760 9.420152 2.144185 9.811623 5.311002 42 H 1.080328 6.933965 4.875632 8.211496 3.150495 43 H 7.625561 1.079879 9.813994 2.942754 8.520079 44 H 3.135364 8.552933 5.900864 8.604936 1.080400 45 H 9.182623 2.744858 11.344053 2.162149 9.658308 46 H 7.219986 4.025244 8.806461 2.146489 6.912462 47 H 10.897005 5.075216 13.184307 3.404368 10.998756 48 H 9.324494 5.884779 11.092367 3.404938 8.705415 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148832 8.073798 7.527296 8.390852 33 H 5.755545 4.825414 6.829794 6.063803 6.962676 34 H 7.021062 6.359813 8.228108 7.669756 8.514581 35 H 6.211740 4.761050 7.162932 5.941582 7.047784 36 H 7.669648 6.422042 8.738489 7.660635 8.735782 37 H 6.492818 5.654210 7.607141 6.900850 7.786329 38 H 6.947032 5.176141 7.788342 6.252205 7.487622 39 H 8.782176 6.970313 9.663042 8.043107 9.335714 40 H 11.150582 10.206550 12.381127 11.534267 12.557971 41 H 11.193359 9.448702 12.122118 10.523915 11.818884 42 H 9.268740 8.446136 10.381097 9.651276 10.555574 43 H 2.929748 4.299359 4.258228 5.300112 5.283170 44 H 9.811724 8.161139 10.523027 8.996852 10.151590 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276951 3.312131 0.000000 34 H 9.878821 2.593861 1.778320 0.000000 35 H 8.297132 3.058463 4.282395 4.730454 0.000000 36 H 10.023431 2.492838 4.743554 4.531048 1.775912 37 H 9.105242 2.474573 4.897820 4.856645 1.774434 38 H 8.654490 4.034882 2.571811 3.478965 3.480640 39 H 10.486102 4.305559 4.508529 4.617707 3.518799 40 H 13.917344 4.512084 6.141395 4.678342 6.463629 41 H 12.964232 5.796004 6.571737 6.158349 5.545971 42 H 11.835661 4.756166 3.632456 2.540780 6.741898 43 H 6.623139 5.156665 4.671490 5.291624 5.938293 44 H 11.136720 6.907491 4.774632 5.187816 7.120305 45 H 4.583692 6.828605 6.010722 7.074213 6.644198 46 H 4.597577 5.588899 4.280229 5.824793 3.959098 47 H 2.675653 8.947845 7.744571 9.086260 8.163132 48 H 2.675796 8.059320 6.514410 8.172814 6.186760 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815211 0.000000 39 H 3.149866 4.689402 2.394782 0.000000 40 H 4.973081 6.181360 6.023017 4.948314 0.000000 41 H 4.518749 6.285510 4.734761 2.494155 4.297952 42 H 6.246246 7.042841 4.522386 5.255266 4.317013 43 H 6.830495 5.623956 6.644435 8.318925 9.355296 44 H 7.183229 8.308084 3.709127 4.560079 6.823400 45 H 7.949843 6.655685 7.499263 9.293988 11.201522 46 H 5.630084 5.099264 4.217453 5.943336 9.439516 47 H 9.706609 8.493294 8.834680 10.723933 13.291025 48 H 7.930795 7.348369 6.307417 8.008318 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043225 0.000000 43 H 10.463361 7.604928 0.000000 44 H 5.541753 4.166382 9.360432 0.000000 45 H 11.636933 9.362731 2.295582 10.334131 0.000000 46 H 8.425463 7.825661 4.765783 7.322327 4.294798 47 H 13.175191 11.234692 4.715164 11.495795 2.454999 48 H 10.459447 10.012201 6.316045 8.902939 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0271548865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850347979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000464 -0.000003357 -0.000002277 2 9 0.000000361 -0.000002208 -0.000000375 3 9 -0.000000361 0.000001941 0.000000403 4 8 -0.000000258 0.000001635 0.000000581 5 7 0.000000192 -0.000000895 0.000003009 6 7 0.000000016 -0.000000448 -0.000001469 7 7 -0.000000040 0.000000543 0.000004090 8 7 0.000000221 -0.000000669 0.000005387 9 7 -0.000000432 0.000001876 -0.000000468 10 6 -0.000000032 0.000000174 0.000000279 11 6 0.000000077 -0.000000385 -0.000001717 12 6 0.000000252 -0.000001237 0.000001405 13 6 -0.000000104 0.000000649 0.000000200 14 6 -0.000000255 0.000001111 -0.000003004 15 6 0.000000194 -0.000001173 -0.000001807 16 6 0.000000144 -0.000000559 0.000000007 17 6 -0.000000418 0.000002363 0.000000521 18 6 0.000000230 -0.000001439 -0.000001755 19 6 -0.000000079 -0.000000162 -0.000000108 20 6 -0.000000515 0.000002759 0.000000648 21 6 0.000000472 -0.000001689 0.000004095 22 6 0.000000547 -0.000003146 -0.000002100 23 6 -0.000000118 0.000001519 0.000000434 24 6 0.000000117 -0.000000792 -0.000001487 25 6 0.000000043 0.000000522 0.000005452 26 6 0.000000235 -0.000001697 -0.000002018 27 6 -0.000000183 0.000000892 -0.000000741 28 6 0.000000079 -0.000001082 -0.000001665 29 6 -0.000000326 0.000001563 -0.000000484 30 6 -0.000000169 0.000000607 -0.000000956 31 6 -0.000000028 0.000001356 -0.000000798 32 1 0.000000206 -0.000001376 -0.000002099 33 1 0.000000262 -0.000001445 0.000001575 34 1 0.000000426 -0.000002495 0.000001033 35 1 -0.000000416 0.000002108 -0.000002634 36 1 -0.000000361 0.000001683 -0.000002977 37 1 -0.000000196 0.000000676 -0.000004325 38 1 -0.000000253 0.000001779 0.000001845 39 1 -0.000000535 0.000003289 0.000000753 40 1 0.000000218 -0.000001148 -0.000000200 41 1 -0.000000679 0.000004094 0.000000901 42 1 0.000000472 -0.000002779 0.000003677 43 1 0.000000702 -0.000004231 -0.000002246 44 1 -0.000000157 0.000001584 0.000006381 45 1 0.000000460 -0.000003018 -0.000002498 46 1 -0.000000278 0.000001619 -0.000000426 47 1 0.000000280 -0.000001785 -0.000002057 48 1 -0.000000477 0.000002872 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001756 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 0.000000043 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -3.50D-11 DEPred=-2.05D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00236 0.00321 0.00435 0.00511 0.00677 Eigenvalues --- 0.00899 0.01040 0.01207 0.01490 0.01530 Eigenvalues --- 0.01740 0.01891 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02211 Eigenvalues --- 0.02212 0.02221 0.02233 0.02249 0.02260 Eigenvalues --- 0.02275 0.02287 0.02311 0.02337 0.02483 Eigenvalues --- 0.02523 0.02723 0.03220 0.03626 0.04003 Eigenvalues --- 0.04999 0.05282 0.05402 0.05601 0.05615 Eigenvalues --- 0.05705 0.06099 0.06606 0.06645 0.07188 Eigenvalues --- 0.07776 0.08577 0.08815 0.09331 0.12429 Eigenvalues --- 0.14729 0.15451 0.15504 0.15954 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16015 Eigenvalues --- 0.16040 0.16111 0.16179 0.16494 0.17122 Eigenvalues --- 0.17719 0.19655 0.20997 0.22008 0.22218 Eigenvalues --- 0.22868 0.23266 0.23370 0.24016 0.24210 Eigenvalues --- 0.24323 0.24751 0.24856 0.25039 0.25329 Eigenvalues --- 0.25730 0.25918 0.26401 0.26763 0.27618 Eigenvalues --- 0.28931 0.29553 0.30141 0.30879 0.32263 Eigenvalues --- 0.32595 0.32970 0.34217 0.34518 0.34527 Eigenvalues --- 0.34628 0.34670 0.34809 0.35118 0.35235 Eigenvalues --- 0.35476 0.35490 0.35579 0.35643 0.35661 Eigenvalues --- 0.35757 0.35795 0.36058 0.36087 0.36385 Eigenvalues --- 0.36715 0.40678 0.41876 0.42200 0.42671 Eigenvalues --- 0.43331 0.43622 0.44416 0.46110 0.46582 Eigenvalues --- 0.46645 0.46845 0.47608 0.47825 0.47960 Eigenvalues --- 0.48206 0.49305 0.50099 0.50549 0.52270 Eigenvalues --- 0.52678 0.53599 0.55483 0.56491 0.61461 Eigenvalues --- 0.64347 0.66151 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.28501672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35598945D-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 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 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2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00000 0.00000 -2.84256 D6 -0.75685 0.00000 0.00000 0.00000 0.00000 -0.75685 D7 1.35651 -0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00000 -0.00000 1.05800 D12 3.12130 0.00000 0.00000 -0.00000 -0.00000 3.12129 D13 1.97290 -0.00000 0.00000 -0.00001 -0.00001 1.97290 D14 -2.22410 -0.00000 0.00000 -0.00001 -0.00001 -2.22411 D15 -0.16081 0.00000 0.00000 -0.00001 -0.00001 -0.16081 D16 -0.01610 0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11912 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 0.00000 0.00000 -0.92016 D31 1.25127 -0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 -0.00000 0.00000 0.00000 0.00000 -2.99093 D34 -0.81950 -0.00000 0.00000 0.00000 0.00000 -0.81950 D35 1.22619 0.00000 0.00000 0.00000 0.00000 1.22619 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17585 D37 -2.93591 -0.00000 0.00000 0.00000 0.00000 -2.93591 D38 -0.89022 0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23061 -0.00000 0.00000 -0.00000 -0.00000 1.23061 D40 -0.85352 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 -0.00000 -0.00000 -2.99784 D43 1.20122 0.00000 0.00000 -0.00000 -0.00000 1.20122 D44 -0.90593 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88770 -0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97183 0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20420 D48 -3.07063 0.00000 0.00000 -0.00000 -0.00000 -3.07064 D49 0.06471 0.00000 0.00000 -0.00000 -0.00000 0.06471 D50 1.14976 0.00000 0.00000 -0.00000 -0.00000 1.14976 D51 -1.99808 0.00000 0.00000 -0.00000 -0.00000 -1.99808 D52 -0.96892 -0.00000 0.00000 -0.00000 -0.00000 -0.96892 D53 2.16643 -0.00000 0.00000 -0.00001 -0.00001 2.16642 D54 1.11855 0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 D64 -1.22183 0.00000 0.00000 0.00001 0.00001 -1.22182 D65 -2.17108 0.00000 0.00000 0.00001 0.00001 -2.17107 D66 0.96013 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-0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92655 0.00000 0.00000 0.00005 0.00005 -2.92650 D90 0.21668 0.00000 0.00000 0.00005 0.00005 0.21673 D91 0.22976 0.00000 0.00000 0.00005 0.00005 0.22982 D92 -2.91019 0.00000 0.00000 0.00006 0.00006 -2.91013 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000034 0.000004 NO Predicted change in Energy=-1.667752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702635 2.596026 2 9 0 -3.549738 -0.996919 1.767331 3 9 0 -6.992071 -0.956235 -1.398022 4 8 0 -0.814857 0.235595 -1.266431 5 7 0 -2.117990 2.018921 0.700407 6 7 0 1.555445 -1.053182 0.250007 7 7 0 -1.848166 2.725552 -0.421938 8 7 0 -3.657554 3.572036 0.623978 9 7 0 8.632061 0.992274 -1.669883 10 6 0 -1.513918 -0.222739 -0.135141 11 6 0 -0.878890 -1.581463 0.288211 12 6 0 -1.366032 0.817228 1.003264 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818772 -2.562057 -0.887487 15 6 0 0.489168 -1.409257 0.897564 16 6 0 -3.943088 -0.804517 0.487835 17 6 0 -3.470894 -0.248767 -1.767165 18 6 0 2.658562 -0.984797 1.075105 19 6 0 -5.286273 -0.986580 0.208987 20 6 0 -4.810133 -0.420908 -2.100103 21 6 0 -3.202406 2.529633 1.300658 22 6 0 2.416982 -1.301276 2.383377 23 6 0 -5.695606 -0.786902 -1.100026 24 6 0 3.953518 -0.574081 0.498795 25 6 0 -2.798461 3.644441 -0.421801 26 6 0 5.151762 -0.726337 1.207610 27 6 0 3.989664 -0.016993 -0.785358 28 6 0 6.357025 -0.323125 0.655849 29 6 0 5.189568 0.387718 -1.348617 30 6 0 6.378882 0.237073 -0.626867 31 6 0 7.624964 0.654461 -1.203875 32 1 0 -1.530683 -1.998298 1.060824 33 1 0 -0.311714 1.081037 1.105859 34 1 0 -1.733444 0.429168 1.952131 35 1 0 -0.159698 -2.178720 -1.667186 36 1 0 -1.814755 -2.714483 -1.309961 37 1 0 -0.436477 -3.527466 -0.547859 38 1 0 -1.011852 1.182592 -1.366732 39 1 0 -2.757873 0.030832 -2.532850 40 1 0 -5.983275 -1.271808 0.986486 41 1 0 -5.164114 -0.275483 -3.113356 42 1 0 -3.611534 2.120417 2.212943 43 1 0 3.101842 -1.308146 3.218277 44 1 0 -2.866362 4.390501 -1.200293 45 1 0 5.152429 -1.174182 2.195078 46 1 0 3.063242 0.096716 -1.335560 47 1 0 7.280166 -0.445780 1.210602 48 1 0 5.209115 0.820729 -2.342258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073548 3.504785 6.083718 2.957509 0.000000 6 N 2.560130 5.326193 8.705483 3.094974 4.809865 7 N 5.960940 4.641663 6.400629 2.825028 1.353436 8 N 7.158805 4.711075 5.976013 4.773512 2.188211 9 N 9.348243 12.812788 15.747511 9.485757 11.056033 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372228 2.392219 3.829887 12 C 3.662988 2.939982 6.368960 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855145 14 C 3.920977 4.117753 6.399136 2.823202 5.019435 15 C 1.745161 4.152021 7.838615 3.014779 4.311443 16 C 5.233943 1.352351 3.588283 3.734316 3.368675 17 C 6.250861 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246784 9.962524 4.363116 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394604 20 C 7.399413 4.108216 2.353794 4.133793 4.587293 21 C 5.942305 3.574212 5.813408 4.189624 1.340555 22 C 1.715645 6.006154 10.146345 5.111541 5.867032 23 C 7.497146 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621471 11.115299 5.148689 6.605113 25 C 7.097840 5.186418 6.301237 4.033400 2.089188 26 C 4.705953 8.723680 12.422353 6.530447 7.787361 27 C 4.968841 8.019916 11.038842 4.835147 6.607259 28 C 6.079920 9.991663 13.521005 7.446020 8.792783 29 C 6.287148 9.380928 12.255651 6.006913 7.762713 30 C 6.759633 10.287488 13.446228 7.222113 8.782566 31 C 8.190715 11.680286 14.706793 8.450440 10.020638 32 H 2.775464 2.361883 6.079357 3.304361 4.075890 33 H 3.335188 3.903875 7.419371 2.568206 2.075247 34 H 3.345025 2.316635 6.387177 3.352672 2.059612 35 H 4.387731 4.968393 6.946095 2.533526 5.201979 36 H 4.787808 3.928094 5.468436 3.115230 5.151568 37 H 3.827754 4.632080 7.092942 3.849694 5.928580 38 H 5.213109 4.584046 6.351266 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328316 3.849142 40 H 6.948557 2.570484 2.608282 5.836133 5.084404 41 H 8.352198 5.191126 2.597541 4.752723 5.393325 42 H 5.821952 3.149630 5.825194 4.845617 2.128084 43 H 2.452567 6.815102 11.105006 6.151119 6.682492 44 H 8.044089 6.188544 6.756342 4.634251 3.130033 45 H 4.439709 8.714476 12.666758 7.041166 8.080157 46 H 4.897774 7.386168 10.110487 3.881201 5.889414 47 H 6.780733 10.858200 14.517653 8.492901 9.729357 48 H 7.108158 9.844291 12.366007 6.147196 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695643 12.765250 0.000000 10 C 3.202962 2.981006 4.423998 10.333081 0.000000 11 C 2.491290 4.471486 5.864492 10.045717 1.558402 12 C 3.549769 2.430094 3.603318 10.350759 1.548989 13 C 4.651895 3.361867 4.203075 11.779292 1.536036 14 C 3.034386 5.406958 6.926060 10.127371 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509289 4.204494 4.387970 12.884819 2.574380 17 C 5.475414 3.645471 4.511202 12.166806 2.548321 18 C 1.379249 6.026477 7.801382 6.864871 4.410783 19 C 6.842166 5.098879 4.858593 14.183301 3.864265 20 C 6.814938 4.635698 4.969171 13.523119 3.842576 21 C 6.047941 2.199929 1.323503 12.298057 3.533846 22 C 2.314101 6.502048 7.984024 7.766370 4.791466 23 C 7.380463 5.253563 5.111378 14.448952 4.328487 24 C 2.458086 6.737572 8.668009 5.389378 5.515267 25 C 6.440147 1.321899 1.355336 11.800361 4.085010 26 C 3.735950 7.973077 9.819404 4.831777 6.818202 27 C 2.840966 6.460177 8.564304 4.832479 5.545676 28 C 4.873690 8.819366 10.745468 3.509287 7.911224 29 C 4.223581 7.473547 9.607423 3.509909 6.839729 30 C 5.069439 8.597607 10.649725 2.595193 7.921458 31 C 6.470616 9.728363 11.796122 1.159968 9.242880 32 H 3.327891 4.961264 5.978548 10.939911 2.140846 33 H 2.962036 2.720161 4.199039 9.365027 2.164533 34 H 3.988907 3.304957 3.917118 10.994533 2.197698 35 H 2.807879 5.334178 7.110248 9.346135 2.829653 36 H 4.068375 5.512140 6.830546 11.090787 2.771191 37 H 3.275122 6.411627 7.883621 10.194379 3.500348 38 H 3.768759 1.993184 4.083149 9.650553 1.934901 39 H 5.246341 3.541896 4.828573 11.462970 2.713067 40 H 7.577763 5.921289 5.385463 15.026323 4.725859 41 H 7.554436 5.219718 5.571427 13.929295 4.711315 42 H 6.373580 3.227732 2.152702 12.893978 3.924777 43 H 3.356631 7.350134 8.731323 7.731064 5.807646 44 H 7.161664 2.101098 2.150310 11.999257 4.923986 45 H 4.090994 8.430008 10.129696 5.633764 7.125682 46 H 2.471789 5.645123 7.815801 5.650268 4.742726 47 H 5.836447 9.800459 11.667077 3.491821 8.899252 48 H 4.855995 7.557857 9.746079 3.492574 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393862 3.839506 4.492046 17 C 3.566390 3.638965 1.394844 3.627520 4.912190 18 C 3.672707 4.410194 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862402 5.831682 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032827 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075360 5.073683 2.792551 5.194214 6.529097 24 C 4.940782 5.521580 7.020510 5.352436 3.585841 25 C 5.612392 3.475025 4.082587 6.531206 6.171635 26 C 6.159975 6.701193 8.326041 6.588366 4.722530 27 C 5.225220 5.707765 7.007958 5.441400 4.126027 28 C 7.353708 7.814519 9.423603 7.673771 5.972424 29 C 6.586581 6.977945 8.276332 6.709244 5.510735 30 C 7.537883 7.935843 9.402857 7.727177 6.302620 31 C 8.918587 9.259372 10.704540 9.041170 7.719751 32 H 1.093397 2.820923 2.634700 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863496 4.224628 3.071143 35 H 2.167379 4.190734 3.542109 1.090530 2.755185 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726330 38 H 3.224363 2.424008 2.714042 3.780126 3.754700 39 H 3.753460 3.880688 2.130287 3.631860 4.938104 40 H 5.161223 5.067867 3.424289 5.643457 6.474513 41 H 5.624891 5.706663 3.422490 5.391189 7.023711 42 H 4.987570 2.864246 3.752464 6.271981 5.568175 43 H 4.950375 5.420830 7.181151 5.813845 3.495998 44 H 6.467614 4.458131 4.880591 7.254552 7.021237 45 H 6.338677 6.919283 8.607021 6.861752 4.846113 46 H 4.581847 5.060406 6.146642 4.726508 3.725675 47 H 8.289196 8.740419 10.415000 8.629797 6.866144 48 H 7.053630 7.377336 8.512017 7.063640 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756148 1.390698 8.135190 2.424581 0.000000 21 C 3.510819 4.147666 6.837619 4.230603 4.780759 22 C 6.655098 7.280238 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253534 9.142172 25 C 4.683037 4.173636 7.310928 5.294663 4.836382 26 C 9.123622 9.133869 2.510061 10.488925 10.501124 27 C 8.072779 7.528452 2.483908 9.379330 8.906634 28 C 10.312724 10.122476 3.780504 11.670743 11.502619 29 C 9.391453 8.693900 3.763538 10.679797 10.060449 30 C 10.434104 9.927457 4.269713 11.758904 11.304752 31 C 11.781779 11.146801 5.704916 13.091571 12.513644 32 H 2.751931 3.850039 4.310123 3.981665 4.820209 33 H 4.138132 4.472478 3.618170 5.461287 5.724492 34 H 2.923811 4.160708 4.696614 4.203033 5.158415 35 H 4.565806 3.833892 4.109526 5.587754 4.990377 36 H 3.377846 3.005260 5.356391 4.164648 3.854491 37 H 4.558885 4.630795 4.321857 5.527155 5.584714 38 H 3.997520 2.873330 4.912441 5.045679 4.187599 39 H 3.350684 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839188 2.163316 8.901718 3.399786 1.083112 42 H 3.411915 4.634013 7.088803 4.058820 5.147557 43 H 7.572318 8.317318 2.212293 8.917383 9.574535 44 H 5.567524 4.712707 8.037166 6.062593 5.266646 45 H 9.261736 9.535065 2.740361 10.627618 10.875139 46 H 7.295592 6.557483 2.672965 8.559998 7.927327 47 H 11.252223 11.157563 4.654903 12.617888 12.535419 48 H 9.716670 8.764537 4.630725 10.951182 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793614 8.843797 0.000000 24 C 7.841127 2.537993 9.783001 0.000000 25 C 2.091132 7.715568 5.337624 8.014527 0.000000 26 C 8.966723 3.031832 11.090277 1.400496 9.217631 27 C 7.909655 3.763455 9.720917 1.400251 7.721199 28 C 9.996836 4.411924 12.188686 2.421671 10.036226 29 C 9.057135 4.946485 10.951188 2.421943 8.676049 30 C 10.038539 5.208142 12.127063 2.794186 9.791620 31 C 11.270355 6.619393 13.398727 4.229411 10.871955 32 H 4.832633 4.221261 4.845960 5.693921 5.970422 33 H 3.239209 3.840996 6.110761 4.615209 3.884417 34 H 2.644659 4.517349 5.147156 5.954849 4.136157 35 H 6.343088 4.880189 5.736296 4.917813 6.513314 36 H 6.020105 5.791848 4.338277 6.412947 6.495570 37 H 6.910559 4.657284 5.956006 5.393516 7.551894 38 H 3.705134 5.655954 5.087984 5.587575 3.185210 39 H 4.597543 7.261055 3.369265 7.389152 4.185253 40 H 4.720475 8.515661 2.161347 9.973190 6.024601 41 H 5.585741 9.420156 2.144185 9.811626 5.310988 42 H 1.080328 6.933977 4.875615 8.211494 3.150494 43 H 7.625573 1.079879 9.813996 2.942751 8.520086 44 H 3.135364 8.552937 5.900862 8.604925 1.080400 45 H 9.182674 2.744865 11.344054 2.162148 9.658356 46 H 7.219909 4.025236 8.806456 2.146489 6.912371 47 H 10.897042 5.075218 13.184310 3.404368 10.998789 48 H 9.324424 5.884772 11.092364 3.404938 8.705330 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804007 6.148837 8.073794 7.527301 8.390852 33 H 5.755565 4.825373 6.829807 6.063765 6.962664 34 H 7.021080 6.359785 8.228120 7.669729 8.514573 35 H 6.211721 4.761081 7.162919 5.941611 7.047790 36 H 7.669632 6.422067 8.738478 7.660658 8.735788 37 H 6.492797 5.654250 7.607127 6.900888 7.786341 38 H 6.947041 5.176115 7.788348 6.252180 7.487613 39 H 8.782179 6.970314 9.663046 8.043108 9.335716 40 H 11.150582 10.206542 12.381127 11.534260 12.557967 41 H 11.193361 9.448706 12.122121 10.523919 11.818888 42 H 9.268768 8.446096 10.381117 9.651236 10.555563 43 H 2.929753 4.299348 4.258229 5.300101 5.283163 44 H 9.811745 8.161082 10.523041 8.996792 10.151567 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276938 3.312132 0.000000 34 H 9.878812 2.593864 1.778320 0.000000 35 H 8.297140 3.058463 4.282394 4.730455 0.000000 36 H 10.023439 2.492839 4.743553 4.531049 1.775913 37 H 9.105257 2.474572 4.897821 4.856647 1.774434 38 H 8.654480 4.034882 2.571811 3.478964 3.480640 39 H 10.486105 4.305561 4.508528 4.617703 3.518808 40 H 13.917340 4.512082 6.141394 4.678339 6.463630 41 H 12.964237 5.796007 6.571736 6.158343 5.545980 42 H 11.835648 4.756167 3.632459 2.540781 6.741895 43 H 6.623132 5.156666 4.671496 5.291633 5.938290 44 H 11.136692 6.907491 4.774632 5.187816 7.120300 45 H 4.583693 6.828593 6.010763 7.074249 6.644161 46 H 4.597578 5.588908 4.280157 5.824743 3.959158 47 H 2.675653 8.947838 7.744598 9.086284 8.163108 48 H 2.675797 8.059328 6.514356 8.172773 6.186806 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815211 0.000000 39 H 3.149871 4.689409 2.394780 0.000000 40 H 4.973082 6.181357 6.023019 4.948314 0.000000 41 H 4.518756 6.285517 4.734761 2.494156 4.297952 42 H 6.246241 7.042840 4.522381 5.255250 4.317006 43 H 6.830495 5.623954 6.644438 8.318929 9.355296 44 H 7.183224 8.308081 3.709122 4.560064 6.823407 45 H 7.949810 6.655638 7.499282 9.293990 11.201523 46 H 5.630130 5.099334 4.217404 5.943335 9.439504 47 H 9.706588 8.493266 8.834694 10.723937 13.291028 48 H 7.930833 7.348427 6.307379 8.008318 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043203 0.000000 43 H 10.463365 7.604943 0.000000 44 H 5.541740 4.166382 9.360438 0.000000 45 H 11.636933 9.362786 2.295602 10.334178 0.000000 46 H 8.425467 7.825591 4.765769 7.322232 4.294798 47 H 13.175194 11.234731 4.715169 11.495828 2.455000 48 H 10.459453 10.012137 6.316032 8.902847 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 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 3103.0275818614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854617496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000568 -0.000003324 -0.000002142 2 9 0.000000392 -0.000002221 -0.000000319 3 9 -0.000000357 0.000001933 0.000000395 4 8 -0.000000313 0.000001605 0.000000632 5 7 0.000000064 -0.000000768 0.000003137 6 7 -0.000000095 -0.000000354 -0.000001575 7 7 -0.000000074 0.000000532 0.000004147 8 7 0.000000352 -0.000000625 0.000005631 9 7 -0.000000358 0.000001853 -0.000000475 10 6 -0.000000028 0.000000170 0.000000107 11 6 -0.000000031 -0.000000301 -0.000001754 12 6 0.000000339 -0.000001330 0.000001501 13 6 -0.000000137 0.000000601 0.000000374 14 6 -0.000000257 0.000001172 -0.000002941 15 6 0.000000259 -0.000001247 -0.000001964 16 6 0.000000245 -0.000000491 -0.000000260 17 6 -0.000000390 0.000002310 0.000000547 18 6 0.000000358 -0.000001440 -0.000001628 19 6 -0.000000090 -0.000000185 -0.000000065 20 6 -0.000000372 0.000002813 0.000000586 21 6 0.000000368 -0.000001769 0.000004051 22 6 0.000000442 -0.000003236 -0.000002140 23 6 -0.000000263 0.000001493 0.000000490 24 6 0.000000043 -0.000000766 -0.000001529 25 6 0.000000029 0.000000544 0.000005170 26 6 0.000000202 -0.000001723 -0.000001959 27 6 -0.000000163 0.000000832 -0.000000675 28 6 0.000000166 -0.000000998 -0.000001765 29 6 -0.000000247 0.000001573 -0.000000553 30 6 -0.000000144 0.000000560 -0.000000896 31 6 -0.000000172 0.000001388 -0.000000776 32 1 0.000000153 -0.000001354 -0.000002096 33 1 0.000000286 -0.000001434 0.000001584 34 1 0.000000444 -0.000002498 0.000001046 35 1 -0.000000415 0.000002105 -0.000002652 36 1 -0.000000348 0.000001682 -0.000002974 37 1 -0.000000181 0.000000668 -0.000004321 38 1 -0.000000225 0.000001730 0.000001848 39 1 -0.000000573 0.000003284 0.000000751 40 1 0.000000209 -0.000001142 -0.000000197 41 1 -0.000000673 0.000004094 0.000000892 42 1 0.000000539 -0.000002810 0.000003577 43 1 0.000000657 -0.000004240 -0.000002232 44 1 -0.000000161 0.000001609 0.000006378 45 1 0.000000468 -0.000002952 -0.000002501 46 1 -0.000000298 0.000001597 -0.000000452 47 1 0.000000257 -0.000001756 -0.000002039 48 1 -0.000000476 0.000002821 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001755 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 0.000000034 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= -1.82D-12 DEPred=-1.67D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.66481830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.874802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702633 2.596024 2 9 0 -3.549741 -0.996927 1.767326 3 9 0 -6.992069 -0.956240 -1.398034 4 8 0 -0.814857 0.235604 -1.266427 5 7 0 -2.117994 2.018920 0.700418 6 7 0 1.555445 -1.053181 0.250005 7 7 0 -1.848169 2.725557 -0.421923 8 7 0 -3.657551 3.572042 0.624001 9 7 0 8.632063 0.992259 -1.669893 10 6 0 -1.513919 -0.222736 -0.135140 11 6 0 -0.878890 -1.581461 0.288208 12 6 0 -1.366036 0.817225 1.003270 13 6 0 -2.998720 -0.432972 -0.467664 14 6 0 -0.818771 -2.562051 -0.887494 15 6 0 0.489167 -1.409256 0.897560 16 6 0 -3.943089 -0.804521 0.487830 17 6 0 -3.470892 -0.248762 -1.767168 18 6 0 2.658561 -0.984795 1.075104 19 6 0 -5.286274 -0.986587 0.208979 20 6 0 -4.810130 -0.420905 -2.100109 21 6 0 -3.202408 2.529632 1.300674 22 6 0 2.416980 -1.301275 2.383376 23 6 0 -5.695604 -0.786905 -1.100034 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798459 3.644449 -0.421779 26 6 0 5.151758 -0.726301 1.207624 27 6 0 3.989669 -0.017031 -0.785376 28 6 0 6.357021 -0.323092 0.655861 29 6 0 5.189573 0.387676 -1.348637 30 6 0 6.378883 0.237066 -0.626872 31 6 0 7.624965 0.654450 -1.203883 32 1 0 -1.530683 -1.998299 1.060819 33 1 0 -0.311719 1.081035 1.105868 34 1 0 -1.733449 0.429161 1.952134 35 1 0 -0.159700 -2.178709 -1.667193 36 1 0 -1.814754 -2.714480 -1.309967 37 1 0 -0.436471 -3.527459 -0.547870 38 1 0 -1.011852 1.182601 -1.366723 39 1 0 -2.757871 0.030842 -2.532850 40 1 0 -5.983276 -1.271819 0.986476 41 1 0 -5.164110 -0.275478 -3.113362 42 1 0 -3.611536 2.120410 2.212956 43 1 0 3.101839 -1.308147 3.218277 44 1 0 -2.866358 4.390515 -1.200266 45 1 0 5.152422 -1.174114 2.195106 46 1 0 3.063251 0.096652 -1.335589 47 1 0 7.280159 -0.445719 1.210626 48 1 0 5.209124 0.820657 -2.342291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073542 3.504785 6.083722 2.957509 0.000000 6 N 2.560130 5.326195 8.705482 3.094974 4.809868 7 N 5.960934 4.641664 6.400635 2.825029 1.353436 8 N 7.158798 4.711082 5.976034 4.773516 2.188211 9 N 9.348244 12.812793 15.747509 9.485758 11.056045 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662983 2.939982 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855147 14 C 3.920979 4.117752 6.399132 2.823203 5.019435 15 C 1.745161 4.152022 7.838614 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368677 17 C 6.250859 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246786 9.962524 4.363115 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394608 20 C 7.399411 4.108215 2.353794 4.133792 4.587297 21 C 5.942299 3.574216 5.813421 4.189626 1.340555 22 C 1.715644 6.006155 10.146344 5.111538 5.867029 23 C 7.497145 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621474 11.115299 5.148688 6.605116 25 C 7.097833 5.186422 6.301252 4.033403 2.089188 26 C 4.705954 8.723679 12.422353 6.530443 7.787348 27 C 4.968842 8.019924 11.038842 4.835153 6.607286 28 C 6.079921 9.991663 13.521004 7.446016 8.792774 29 C 6.287150 9.380936 12.255650 6.006918 7.762739 30 C 6.759634 10.287492 13.446227 7.222114 8.782575 31 C 8.190716 11.680290 14.706791 8.450441 10.020648 32 H 2.775465 2.361883 6.079356 3.304361 4.075889 33 H 3.335181 3.903875 7.419373 2.568207 2.075247 34 H 3.345021 2.316635 6.387179 3.352672 2.059612 35 H 4.387735 4.968391 6.946087 2.533525 5.201978 36 H 4.787808 3.928091 5.468432 3.115234 5.151570 37 H 3.827756 4.632081 7.092940 3.849694 5.928580 38 H 5.213104 4.584047 6.351269 0.972456 2.489187 39 H 6.457838 4.491645 4.493391 2.328317 3.849144 40 H 6.948557 2.570483 2.608283 5.836132 5.084407 41 H 8.352196 5.191126 2.597541 4.752723 5.393328 42 H 5.821947 3.149634 5.825206 4.845618 2.128084 43 H 2.452565 6.815103 11.105005 6.151117 6.682488 44 H 8.044082 6.188549 6.756359 4.634255 3.130033 45 H 4.439710 8.714473 12.666759 7.041160 8.080130 46 H 4.897777 7.386180 10.110486 3.881213 5.889460 47 H 6.780733 10.858198 14.517652 8.492895 9.729339 48 H 7.108160 9.844302 12.366005 6.147204 8.023750 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612381 10.695654 12.765259 0.000000 10 C 3.202963 2.981006 4.424003 10.333084 0.000000 11 C 2.491290 4.471486 5.864496 10.045716 1.558402 12 C 3.549772 2.430094 3.603318 10.350769 1.548989 13 C 4.651895 3.361869 4.203086 11.779293 1.536036 14 C 3.034385 5.406959 6.926066 10.127365 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204497 4.387982 12.884822 2.574380 17 C 5.475413 3.645475 4.511217 12.166804 2.548321 18 C 1.379250 6.026476 7.801380 6.864872 4.410784 19 C 6.842166 5.098883 4.858609 14.183303 3.864265 20 C 6.814937 4.635704 4.969189 13.523117 3.842575 21 C 6.047943 2.199929 1.323503 12.298068 3.533849 22 C 2.314100 6.502043 7.984018 7.766373 4.791464 23 C 7.380462 5.253568 5.111397 14.448952 4.328487 24 C 2.458086 6.737573 8.668009 5.389379 5.515268 25 C 6.440148 1.321899 1.355337 11.800371 4.085013 26 C 3.735953 7.973062 9.819384 4.831777 6.818199 27 C 2.840962 6.460204 8.564331 4.832479 5.545683 28 C 4.873692 8.819354 10.745452 3.509287 7.911223 29 C 4.223578 7.473573 9.607450 3.509909 6.839736 30 C 5.069438 8.597614 10.649730 2.595193 7.921461 31 C 6.470616 9.728372 11.796130 1.159968 9.242882 32 H 3.327891 4.961264 5.978552 10.939910 2.140846 33 H 2.962040 2.720161 4.199036 9.365039 2.164533 34 H 3.988910 3.304957 3.917118 10.994544 2.197698 35 H 2.807880 5.334177 7.110251 9.346130 2.829651 36 H 4.068375 5.512145 6.830556 11.090782 2.771193 37 H 3.275117 6.411627 7.883626 10.194366 3.500348 38 H 3.768759 1.993185 4.083153 9.650556 1.934901 39 H 5.246340 3.541901 4.828585 11.462967 2.713067 40 H 7.577764 5.921293 5.385478 15.026326 4.725859 41 H 7.554434 5.219724 5.571446 13.929291 4.711314 42 H 6.373583 3.227732 2.152703 12.893989 3.924779 43 H 3.356631 7.350129 8.731315 7.731070 5.807645 44 H 7.161665 2.101098 2.150310 11.999266 4.923989 45 H 4.091000 8.429979 10.129659 5.633763 7.125677 46 H 2.471781 5.645173 7.815850 5.650269 4.742739 47 H 5.836450 9.800437 11.667049 3.491821 8.899247 48 H 4.855990 7.557899 9.746124 3.492575 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492046 17 C 3.566389 3.638966 1.394844 3.627517 4.912189 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831682 20 C 4.744006 4.798511 2.438489 4.688912 6.168097 21 C 4.829587 2.528447 3.456230 6.032830 5.413415 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194210 6.529097 24 C 4.940782 5.521584 7.020510 5.352434 3.585841 25 C 5.612394 3.475025 4.082594 6.531210 6.171635 26 C 6.159978 6.701185 8.326039 6.588376 4.722533 27 C 5.225216 5.707786 7.007962 5.441383 4.126024 28 C 7.353711 7.814514 9.423602 7.673777 5.972426 29 C 6.586578 6.977965 8.276335 6.709228 5.510733 30 C 7.537883 7.935851 9.402858 7.727173 6.302620 31 C 8.918586 9.259381 10.704541 9.041164 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071144 35 H 2.167379 4.190733 3.542104 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624889 5.706664 3.422490 5.391185 7.023709 42 H 4.987571 2.864245 3.752469 6.271983 5.568176 43 H 4.950374 5.420827 7.181149 5.813846 3.495997 44 H 6.467617 4.458131 4.880599 7.254558 7.021236 45 H 6.338684 6.919263 8.607018 6.861773 4.846118 46 H 4.581839 5.060442 6.146649 4.726477 3.725670 47 H 8.289200 8.740407 10.414997 8.629810 6.866147 48 H 7.053623 7.377366 8.512022 7.063615 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383854 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510826 4.147675 6.837619 4.230613 4.780770 22 C 6.655098 7.280236 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899976 7.769317 1.475714 9.253535 9.142171 25 C 4.683044 4.173647 7.310926 5.294674 4.836395 26 C 9.123621 9.133867 2.510062 10.488925 10.501123 27 C 8.072784 7.528452 2.483908 9.379333 8.906633 28 C 10.312724 10.122473 3.780505 11.670743 11.502617 29 C 9.391457 8.693899 3.763538 10.679800 10.060447 30 C 10.434106 9.927456 4.269714 11.758905 11.304750 31 C 11.781781 11.146800 5.704916 13.091573 12.513641 32 H 2.751931 3.850039 4.310124 3.981665 4.820209 33 H 4.138133 4.472479 3.618171 5.461288 5.724493 34 H 2.923811 4.160709 4.696616 4.203034 5.158416 35 H 4.565802 3.833886 4.109529 5.587748 4.990370 36 H 3.377843 3.005261 5.356391 4.164644 3.854489 37 H 4.558885 4.630794 4.321853 5.527155 5.584713 38 H 3.997521 2.873332 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411922 4.634020 7.088803 4.058830 5.147566 43 H 7.572317 8.317316 2.212293 8.917382 9.574533 44 H 5.567532 4.712719 8.037163 6.062605 5.266662 45 H 9.261734 9.535064 2.740363 10.627617 10.875139 46 H 7.295600 6.557485 2.672965 8.560004 7.927326 47 H 11.252220 11.157560 4.654904 12.617886 12.535417 48 H 9.716676 8.764537 4.630725 10.951186 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793625 8.843796 0.000000 24 C 7.841130 2.537994 9.783000 0.000000 25 C 2.091132 7.715562 5.337638 8.014528 0.000000 26 C 8.966707 3.031831 11.090276 1.400496 9.217612 27 C 7.909682 3.763459 9.720917 1.400251 7.721226 28 C 9.996824 4.411924 12.188685 2.421671 10.036210 29 C 9.057161 4.946489 10.951188 2.421943 8.676077 30 C 10.038547 5.208144 12.127062 2.794187 9.791626 31 C 11.270364 6.619396 13.398726 4.229412 10.871962 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239208 3.840992 6.110763 4.615213 3.884415 34 H 2.644659 4.517348 5.147157 5.954854 4.136157 35 H 6.343089 4.880193 5.736289 4.917814 6.513315 36 H 6.020111 5.791848 4.338273 6.412947 6.495578 37 H 6.910563 4.657283 5.956005 5.393510 7.551898 38 H 3.705136 5.655950 5.087987 5.587574 3.185213 39 H 4.597550 7.261053 3.369265 7.389150 4.185263 40 H 4.720485 8.515661 2.161347 9.973191 6.024611 41 H 5.585752 9.420154 2.144185 9.811624 5.311003 42 H 1.080328 6.933973 4.875625 8.211497 3.150495 43 H 7.625567 1.079879 9.813995 2.942753 8.520079 44 H 3.135364 8.552930 5.900877 8.604924 1.080400 45 H 9.182643 2.744861 11.344054 2.162149 9.658321 46 H 7.219955 4.025241 8.806458 2.146489 6.912421 47 H 10.897019 5.075217 13.184308 3.404368 10.998762 48 H 9.324465 5.884776 11.092364 3.404938 8.705375 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755553 4.825400 6.829800 6.063791 6.962674 34 H 7.021072 6.359805 8.228117 7.669749 8.514581 35 H 6.211735 4.761063 7.162929 5.941594 7.047788 36 H 7.669642 6.422052 8.738485 7.660644 8.735785 37 H 6.492808 5.654223 7.607133 6.900862 7.786331 38 H 6.947032 5.176127 7.788340 6.252192 7.487615 39 H 8.782177 6.970313 9.663043 8.043107 9.335714 40 H 11.150581 10.206546 12.381127 11.534263 12.557969 41 H 11.193359 9.448702 12.122118 10.523914 11.818884 42 H 9.268753 8.446122 10.381107 9.651261 10.555571 43 H 2.929750 4.299355 4.258229 5.300109 5.283168 44 H 9.811724 8.161109 10.523023 8.996820 10.151571 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878821 2.593862 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730455 0.000000 36 H 10.023435 2.492837 4.743554 4.531048 1.775912 37 H 9.105245 2.474573 4.897819 4.856647 1.774434 38 H 8.654483 4.034882 2.571811 3.478964 3.480639 39 H 10.486102 4.305562 4.508529 4.617703 3.518802 40 H 13.917342 4.512081 6.141395 4.678339 6.463624 41 H 12.964232 5.796006 6.571737 6.158344 5.545972 42 H 11.835658 4.756168 3.632457 2.540781 6.741896 43 H 6.623138 5.156665 4.671492 5.291631 5.938294 44 H 11.136699 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828601 6.010738 7.074231 6.644187 46 H 4.597578 5.588902 4.280204 5.824776 3.959122 47 H 2.675653 8.947842 7.744582 9.086273 8.163125 48 H 2.675797 8.059322 6.514392 8.172801 6.186778 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149874 4.689408 2.394782 0.000000 40 H 4.973076 6.181356 6.023020 4.948314 0.000000 41 H 4.518755 6.285515 4.734763 2.494155 4.297952 42 H 6.246245 7.042843 4.522383 5.255255 4.317015 43 H 6.830494 5.623953 6.644434 8.318927 9.355296 44 H 7.183234 8.308085 3.709125 4.560076 6.823418 45 H 7.949831 6.655666 7.499267 9.293989 11.201522 46 H 5.630103 5.099288 4.217431 5.943335 9.439510 47 H 9.706601 8.493280 8.834681 10.723934 13.291026 48 H 7.930810 7.348388 6.307399 8.008316 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043213 0.000000 43 H 10.463363 7.604938 0.000000 44 H 5.541758 4.166383 9.360429 0.000000 45 H 11.636933 9.362755 2.295590 10.334141 0.000000 46 H 8.425463 7.825635 4.765778 7.322284 4.294798 47 H 13.175191 11.234710 4.715167 11.495798 2.454999 48 H 10.459447 10.012177 6.316040 8.902894 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627302 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 3103.0271318148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850117350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1647. 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 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2699 1514. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000444 -0.000003392 -0.000002324 2 9 0.000000345 -0.000002200 -0.000000449 3 9 -0.000000295 0.000001944 0.000000435 4 8 -0.000000222 0.000001612 0.000000547 5 7 0.000000336 -0.000001113 0.000003208 6 7 0.000000197 -0.000000430 -0.000001492 7 7 0.000000132 0.000000625 0.000003811 8 7 0.000000359 -0.000000914 0.000005277 9 7 -0.000000398 0.000001900 -0.000000484 10 6 0.000000015 0.000000144 0.000000217 11 6 0.000000116 -0.000000449 -0.000001687 12 6 0.000000249 -0.000001268 0.000001436 13 6 -0.000000100 0.000000700 0.000000056 14 6 -0.000000255 0.000001081 -0.000003035 15 6 0.000000065 -0.000001170 -0.000001660 16 6 -0.000000015 -0.000000623 0.000000219 17 6 -0.000000411 0.000002351 0.000000512 18 6 0.000000160 -0.000001473 -0.000001783 19 6 0.000000096 -0.000000147 0.000000034 20 6 -0.000000528 0.000002753 0.000000676 21 6 0.000000211 -0.000001305 0.000004034 22 6 0.000000576 -0.000003093 -0.000002141 23 6 -0.000000228 0.000001554 0.000000222 24 6 0.000000105 -0.000000792 -0.000001477 25 6 -0.000000261 0.000000662 0.000005739 26 6 0.000000245 -0.000001698 -0.000001992 27 6 -0.000000158 0.000000906 -0.000000805 28 6 0.000000093 -0.000001141 -0.000001533 29 6 -0.000000450 0.000001571 -0.000000511 30 6 -0.000000202 0.000000618 -0.000000987 31 6 -0.000000001 0.000001349 -0.000000793 32 1 0.000000204 -0.000001351 -0.000002115 33 1 0.000000291 -0.000001433 0.000001565 34 1 0.000000415 -0.000002500 0.000001052 35 1 -0.000000406 0.000002119 -0.000002638 36 1 -0.000000362 0.000001696 -0.000002973 37 1 -0.000000215 0.000000696 -0.000004313 38 1 -0.000000289 0.000001794 0.000001861 39 1 -0.000000520 0.000003279 0.000000760 40 1 0.000000186 -0.000001147 -0.000000207 41 1 -0.000000681 0.000004090 0.000000903 42 1 0.000000531 -0.000002783 0.000003673 43 1 0.000000701 -0.000004236 -0.000002240 44 1 -0.000000113 0.000001514 0.000006386 45 1 0.000000464 -0.000003037 -0.000002530 46 1 -0.000000249 0.000001643 -0.000000398 47 1 0.000000295 -0.000001810 -0.000002075 48 1 -0.000000473 0.000002905 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001758 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 0.000000071 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 2.32D-11 DEPred=-6.87D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.03732167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29787 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -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 0.000453 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.306016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762558 -1.702640 2.596031 2 9 0 -3.549730 -0.996905 1.767342 3 9 0 -6.992078 -0.956228 -1.397995 4 8 0 -0.814857 0.235574 -1.266441 5 7 0 -2.117980 2.018924 0.700379 6 7 0 1.555444 -1.053184 0.250012 7 7 0 -1.848154 2.725543 -0.421973 8 7 0 -3.657548 3.572034 0.623927 9 7 0 8.632053 0.992310 -1.669864 10 6 0 -1.513915 -0.222747 -0.135144 11 6 0 -0.878890 -1.581468 0.288220 12 6 0 -1.366025 0.817232 1.003249 13 6 0 -2.998720 -0.432979 -0.467658 14 6 0 -0.818775 -2.562072 -0.887470 15 6 0 0.489168 -1.409259 0.897570 16 6 0 -3.943085 -0.804511 0.487847 17 6 0 -3.470899 -0.248780 -1.767161 18 6 0 2.658562 -0.984801 1.075107 19 6 0 -5.286272 -0.986570 0.209006 20 6 0 -4.810141 -0.420917 -2.100091 21 6 0 -3.202400 2.529641 1.300621 22 6 0 2.416985 -1.301283 2.383380 23 6 0 -5.695610 -0.786899 -1.100006 24 6 0 3.953516 -0.574081 0.498798 25 6 0 -2.798451 3.644429 -0.421849 26 6 0 5.151770 -0.726418 1.207579 27 6 0 3.989650 -0.016905 -0.785317 28 6 0 6.357032 -0.323197 0.655822 29 6 0 5.189552 0.387816 -1.348572 30 6 0 6.378877 0.237091 -0.626855 31 6 0 7.624958 0.654488 -1.203859 32 1 0 -1.530684 -1.998295 1.060837 33 1 0 -0.311706 1.081040 1.105840 34 1 0 -1.733437 0.429184 1.952120 35 1 0 -0.159700 -2.178744 -1.667172 36 1 0 -1.814759 -2.714498 -1.309944 37 1 0 -0.436486 -3.527480 -0.547834 38 1 0 -1.011849 1.182572 -1.366750 39 1 0 -2.757880 0.030811 -2.532850 40 1 0 -5.983272 -1.271789 0.986510 41 1 0 -5.164126 -0.275498 -3.113343 42 1 0 -3.611530 2.120435 2.212910 43 1 0 3.101849 -1.308150 3.218277 44 1 0 -2.866352 4.390479 -1.200350 45 1 0 5.152445 -1.174336 2.195014 46 1 0 3.063220 0.096866 -1.335492 47 1 0 7.280182 -0.445915 1.210547 48 1 0 5.209091 0.820897 -2.342182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600393 4.266424 6.292516 0.000000 5 N 5.073562 3.504788 6.083710 2.957507 0.000000 6 N 2.560130 5.326186 8.705484 3.094973 4.809857 7 N 5.960954 4.641667 6.400625 2.825026 1.353437 8 N 7.158821 4.711075 5.975987 4.773505 2.188211 9 N 9.348240 12.812775 15.747514 9.485754 11.056004 10 C 3.851199 2.891940 5.669484 1.406618 2.467403 11 C 2.834612 3.108521 6.372230 2.392220 3.829887 12 C 3.663001 2.939982 6.368956 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855142 14 C 3.920972 4.117753 6.399143 2.823200 5.019434 15 C 1.745160 4.152015 7.838615 3.014781 4.311443 16 C 5.233942 1.352351 3.588283 3.734316 3.368673 17 C 6.250865 3.613671 3.610466 2.745884 3.614086 18 C 2.534430 6.246776 9.962524 4.363119 5.654921 19 C 6.542094 2.333259 2.343746 4.864580 4.394600 20 C 7.399415 4.108216 2.353794 4.133793 4.587285 21 C 5.942321 3.574212 5.813387 4.189619 1.340555 22 C 1.715645 6.006149 10.146345 5.111549 5.867041 23 C 7.497147 3.587561 1.341007 4.989479 4.890139 24 C 3.981739 7.621462 11.115300 5.148689 6.605103 25 C 7.097855 5.186421 6.301223 4.033395 2.089188 26 C 4.705953 8.723680 12.422354 6.530456 7.787389 27 C 4.968837 8.019895 11.038842 4.835133 6.607196 28 C 6.079919 9.991661 13.521007 7.446027 8.792801 29 C 6.287144 9.380907 12.255652 6.006901 7.762651 30 C 6.759630 10.287476 13.446230 7.222111 8.782543 31 C 8.190712 11.680273 14.706796 8.450437 10.020612 32 H 2.775463 2.361880 6.079357 3.304362 4.075892 33 H 3.335204 3.903874 7.419367 2.568208 2.075247 34 H 3.345039 2.316633 6.387170 3.352672 2.059612 35 H 4.387726 4.968394 6.946106 2.533525 5.201978 36 H 4.787804 3.928096 5.468445 3.115224 5.151565 37 H 3.827746 4.632078 7.092947 3.849694 5.928580 38 H 5.213118 4.584047 6.351266 0.972456 2.489183 39 H 6.457845 4.491645 4.493392 2.328316 3.849134 40 H 6.948554 2.570484 2.608282 5.836133 5.084401 41 H 8.352202 5.191126 2.597541 4.752723 5.393315 42 H 5.821970 3.149628 5.825169 4.845613 2.128085 43 H 2.452569 6.815099 11.105007 6.151128 6.682503 44 H 8.044104 6.188547 6.756328 4.634246 3.130033 45 H 4.439710 8.714483 12.666756 7.041180 8.080218 46 H 4.897769 7.386136 10.110486 3.881171 5.889305 47 H 6.780734 10.858204 14.517655 8.492913 9.729397 48 H 7.108154 9.844264 12.366009 6.147176 8.023616 6 7 8 9 10 6 N 0.000000 7 N 5.129798 0.000000 8 N 6.979093 2.254852 0.000000 9 N 7.612383 10.695611 12.765217 0.000000 10 C 3.202958 2.981006 4.423993 10.333074 0.000000 11 C 2.491290 4.471486 5.864488 10.045719 1.558402 12 C 3.549761 2.430094 3.603317 10.350737 1.548989 13 C 4.651893 3.361867 4.203064 11.779288 1.536036 14 C 3.034391 5.406957 6.926053 10.127386 2.553754 15 C 1.297330 4.929590 6.487173 8.869377 2.546891 16 C 5.509285 4.204496 4.387961 12.884812 2.574380 17 C 5.475416 3.645466 4.511181 12.166809 2.548321 18 C 1.379249 6.026474 7.801381 6.864870 4.410782 19 C 6.842164 5.098879 4.858577 14.183297 3.864265 20 C 6.814940 4.635693 4.969145 13.523124 3.842576 21 C 6.047933 2.199929 1.323503 12.298026 3.533842 22 C 2.314101 6.502057 7.984037 7.766365 4.791470 23 C 7.380463 5.253560 5.111354 14.448953 4.328486 24 C 2.458086 6.737560 8.668000 5.389377 5.515263 25 C 6.440138 1.321899 1.355336 11.800327 4.085007 26 C 3.735944 7.973106 9.819441 4.831778 6.818208 27 C 2.840975 6.460108 8.564233 4.832479 5.545658 28 C 4.873686 8.819384 10.745495 3.509287 7.911228 29 C 4.223588 7.473478 9.607350 3.509908 6.839713 30 C 5.069439 8.597582 10.649701 2.595193 7.921452 31 C 6.470618 9.728334 11.796094 1.159968 9.242873 32 H 3.327891 4.961266 5.978546 10.939913 2.140847 33 H 2.962027 2.720161 4.199041 9.365001 2.164534 34 H 3.988900 3.304957 3.917117 10.994511 2.197698 35 H 2.807881 5.334176 7.110241 9.346150 2.829653 36 H 4.068378 5.512137 6.830535 11.090801 2.771189 37 H 3.275131 6.411626 7.883614 10.194403 3.500347 38 H 3.768755 1.993181 4.083142 9.650540 1.934901 39 H 5.246344 3.541890 4.828551 11.462975 2.713067 40 H 7.577760 5.921291 5.385451 15.026317 4.725859 41 H 7.554441 5.219712 5.571397 13.929305 4.711315 42 H 6.373574 3.227733 2.152702 12.893950 3.924773 43 H 3.356631 7.350145 8.731340 7.731055 5.807651 44 H 7.161655 2.101097 2.150309 11.999221 4.923982 45 H 4.090981 8.430069 10.129774 5.633766 7.125694 46 H 2.471806 5.645003 7.815679 5.650269 4.742695 47 H 5.836440 9.800500 11.667133 3.491821 8.899261 48 H 4.856005 7.557750 9.745965 3.492573 7.152553 11 12 13 14 15 11 C 0.000000 12 C 2.549967 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532138 3.910754 3.075945 0.000000 15 C 1.507497 2.900030 3.870702 2.495208 0.000000 16 C 3.167460 3.088192 1.393862 3.839509 4.492044 17 C 3.566393 3.638962 1.394844 3.627525 4.912192 18 C 3.672706 4.410191 5.889776 4.293177 2.217646 19 C 4.448055 4.387808 2.448925 4.862407 5.831680 20 C 4.744011 4.798507 2.438489 4.688922 6.168100 21 C 4.829583 2.528447 3.456214 6.032823 5.413414 22 C 3.915481 4.550169 6.181604 4.770555 2.436343 23 C 5.075362 5.073680 2.792551 5.194220 6.529098 24 C 4.940782 5.521571 7.020508 5.352441 3.585841 25 C 5.612389 3.475024 4.082581 6.531201 6.171635 26 C 6.159967 6.701214 8.326044 6.588344 4.722525 27 C 5.225229 5.707715 7.007948 5.441440 4.126031 28 C 7.353703 7.814531 9.423606 7.673756 5.972420 29 C 6.586589 6.977898 8.276322 6.709281 5.510739 30 C 7.537884 7.935825 9.402854 7.727188 6.302620 31 C 8.918589 9.259352 10.704537 9.041184 7.719752 32 H 1.093397 2.820926 2.634699 2.149549 2.110313 33 H 2.842384 1.091653 3.462397 4.183619 2.624189 34 H 2.746185 1.089004 2.863493 4.224629 3.071143 35 H 2.167379 4.190733 3.542113 1.090530 2.755184 36 H 2.171114 4.245626 2.704910 1.092567 3.447441 37 H 2.163717 4.705999 4.018384 1.092479 2.726332 38 H 3.224363 2.424007 2.714043 3.780125 3.754702 39 H 3.753462 3.880685 2.130287 3.631865 4.938107 40 H 5.161223 5.067865 3.424289 5.643461 6.474510 41 H 5.624894 5.706659 3.422489 5.391197 7.023715 42 H 4.987568 2.864247 3.752453 6.271978 5.568176 43 H 4.950376 5.420839 7.181154 5.813843 3.495998 44 H 6.467612 4.458130 4.880585 7.254546 7.021236 45 H 6.338661 6.919328 8.607027 6.861704 4.846101 46 H 4.581863 5.060321 6.146624 4.726580 3.725684 47 H 8.289187 8.740447 10.415007 8.629769 6.866139 48 H 7.053643 7.377267 8.512003 7.063698 6.143880 16 17 18 19 20 16 C 0.000000 17 C 2.369991 0.000000 18 C 6.630167 6.796360 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135193 2.424581 0.000000 21 C 3.510810 4.147649 6.837618 4.230589 4.780739 22 C 6.655097 7.280242 1.367515 8.010438 8.550316 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899970 7.769320 1.475714 9.253530 9.142175 25 C 4.683034 4.173623 7.310926 5.294656 4.836365 26 C 9.123624 9.133873 2.510060 10.488926 10.501128 27 C 8.072766 7.528451 2.483908 9.379321 8.906636 28 C 10.312725 10.122480 3.780503 11.670743 11.502624 29 C 9.391440 8.693899 3.763537 10.679789 10.060452 30 C 10.434098 9.927460 4.269712 11.758900 11.304756 31 C 11.781773 11.146805 5.704915 13.091567 12.513649 32 H 2.751929 3.850040 4.310122 3.981664 4.820210 33 H 4.138131 4.472477 3.618167 5.461284 5.724489 34 H 2.923806 4.160704 4.696611 4.203028 5.158410 35 H 4.565811 3.833901 4.109525 5.587761 4.990388 36 H 3.377850 3.005264 5.356391 4.164655 3.854498 37 H 4.558885 4.630799 4.321860 5.527157 5.584720 38 H 3.997521 2.873330 4.912442 5.045679 4.187599 39 H 3.350684 1.082981 6.586855 3.865955 2.145487 40 H 2.151598 3.865394 8.647051 1.082437 3.409887 41 H 3.839188 2.163317 8.901723 3.399786 1.083112 42 H 3.411903 4.633995 7.088804 4.058801 5.147534 43 H 7.572318 8.317323 2.212291 8.917382 9.574539 44 H 5.567521 4.712693 8.037164 6.062587 5.266630 45 H 9.261741 9.535069 2.740359 10.627619 10.875140 46 H 7.295570 6.557478 2.672964 8.559984 7.927327 47 H 11.252227 11.157569 4.654903 12.617891 12.535424 48 H 9.716652 8.764535 4.630725 10.951171 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886641 0.000000 23 C 4.793594 8.843798 0.000000 24 C 7.841119 2.537991 9.783001 0.000000 25 C 2.091132 7.715579 5.337612 8.014517 0.000000 26 C 8.966757 3.031836 11.090278 1.400496 9.217666 27 C 7.909590 3.763448 9.720914 1.400251 7.721126 28 C 9.996859 4.411925 12.188688 2.421670 10.036250 29 C 9.057069 4.946478 10.951187 2.421943 8.675975 30 C 10.038517 5.208137 12.127063 2.794185 9.791596 31 C 11.270329 6.619389 13.398728 4.229410 10.871925 32 H 4.832632 4.221260 4.845960 5.693920 5.970421 33 H 3.239212 3.841006 6.110759 4.615198 3.884418 34 H 2.644659 4.517356 5.147149 5.954840 4.136156 35 H 6.343083 4.880186 5.736306 4.917816 6.513309 36 H 6.020099 5.791846 4.338284 6.412951 6.495561 37 H 6.910556 4.657281 5.956011 5.393526 7.551890 38 H 3.705129 5.655962 5.087984 5.587571 3.185205 39 H 4.597526 7.261061 3.369265 7.389156 4.185237 40 H 4.720464 8.515658 2.161347 9.973185 6.024596 41 H 5.585719 9.420161 2.144185 9.811632 5.310969 42 H 1.080328 6.933989 4.875591 8.211487 3.150494 43 H 7.625588 1.079879 9.813998 2.942747 8.520100 44 H 3.135364 8.552948 5.900849 8.604915 1.080400 45 H 9.182745 2.744875 11.344053 2.162147 9.658428 46 H 7.219797 4.025226 8.806451 2.146490 6.912245 47 H 10.897090 5.075222 13.184313 3.404367 10.998841 48 H 9.324323 5.884763 11.092362 3.404938 8.705214 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.803999 6.148844 8.073788 7.527307 8.390853 33 H 5.755591 4.825311 6.829822 6.063707 6.962643 34 H 7.021100 6.359739 8.228132 7.669684 8.514555 35 H 6.211696 4.761126 7.162901 5.941652 7.047801 36 H 7.669610 6.422103 8.738463 7.660693 8.735798 37 H 6.492768 5.654309 7.607108 6.900944 7.786360 38 H 6.947058 5.176079 7.788359 6.252147 7.487604 39 H 8.782185 6.970316 9.663052 8.043112 9.335722 40 H 11.150581 10.206531 12.381126 11.534249 12.557961 41 H 11.193365 9.448714 12.122127 10.523928 11.818896 42 H 9.268802 8.446036 10.381141 9.651175 10.555543 43 H 2.929761 4.299333 4.258230 5.300086 5.283154 44 H 9.811781 8.161007 10.523066 8.996714 10.151541 45 H 1.084278 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872761 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276914 3.312135 0.000000 34 H 9.878792 2.593867 1.778320 0.000000 35 H 8.297154 3.058462 4.282393 4.730456 0.000000 36 H 10.023452 2.492840 4.743552 4.531050 1.775913 37 H 9.105279 2.474571 4.897823 4.856650 1.774434 38 H 8.654469 4.034883 2.571811 3.478963 3.480640 39 H 10.486111 4.305562 4.508526 4.617698 3.518817 40 H 13.917334 4.512081 6.141392 4.678334 6.463636 41 H 12.964246 5.796008 6.571733 6.158337 5.545993 42 H 11.835624 4.756167 3.632462 2.540782 6.741892 43 H 6.623123 5.156667 4.671507 5.291642 5.938286 44 H 11.136661 6.907490 4.774633 5.187815 7.120294 45 H 4.583695 6.828578 6.010821 7.074294 6.644109 46 H 4.597579 5.588921 4.280050 5.824667 3.959245 47 H 2.675652 8.947830 7.744632 9.086312 8.163076 48 H 2.675797 8.059339 6.514272 8.172708 6.186873 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979327 4.815210 0.000000 39 H 3.149872 4.689413 2.394779 0.000000 40 H 4.973088 6.181359 6.023020 4.948314 0.000000 41 H 4.518763 6.285523 4.734761 2.494157 4.297952 42 H 6.246236 7.042837 4.522377 5.255234 4.316989 43 H 6.830493 5.623952 6.644447 8.318936 9.355294 44 H 7.183214 8.308075 3.709116 4.560047 6.823403 45 H 7.949765 6.655572 7.499312 9.293993 11.201525 46 H 5.630195 5.099434 4.217335 5.943335 9.439487 47 H 9.706560 8.493227 8.834716 10.723944 13.291030 48 H 7.930889 7.348510 6.307326 8.008321 11.862904 41 42 43 44 45 41 H 0.000000 42 H 6.043179 0.000000 43 H 10.463370 7.604960 0.000000 44 H 5.541720 4.166382 9.360452 0.000000 45 H 11.636932 9.362857 2.295630 10.334252 0.000000 46 H 8.425475 7.825488 4.765750 7.322103 4.294797 47 H 13.175199 11.234780 4.715177 11.495881 2.455003 48 H 10.459464 10.012044 6.316013 8.902722 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627304 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0283231535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9862029986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 0.000003 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 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1453 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1607 720. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003376 -0.000001962 2 9 0.000000431 -0.000002227 -0.000000292 3 9 -0.000000338 0.000001933 0.000000382 4 8 -0.000000313 0.000001566 0.000000695 5 7 0.000000232 -0.000000616 0.000003113 6 7 -0.000000234 -0.000000243 -0.000001727 7 7 -0.000000314 0.000000495 0.000004422 8 7 0.000000329 -0.000000244 0.000005783 9 7 -0.000000147 0.000001865 -0.000000525 10 6 -0.000000039 0.000000234 -0.000000032 11 6 -0.000000123 -0.000000199 -0.000001772 12 6 0.000000353 -0.000001379 0.000001634 13 6 -0.000000104 0.000000508 0.000000750 14 6 -0.000000232 0.000001251 -0.000002797 15 6 0.000000327 -0.000001305 -0.000002208 16 6 0.000000273 -0.000000455 -0.000000583 17 6 -0.000000432 0.000002240 0.000000471 18 6 0.000000553 -0.000001495 -0.000001538 19 6 -0.000000128 -0.000000201 -0.000000114 20 6 -0.000000309 0.000002861 0.000000546 21 6 0.000000327 -0.000002019 0.000003987 22 6 0.000000291 -0.000003250 -0.000002218 23 6 -0.000000335 0.000001448 0.000000627 24 6 -0.000000107 -0.000000719 -0.000001585 25 6 0.000000132 0.000000442 0.000004815 26 6 0.000000118 -0.000001769 -0.000001899 27 6 -0.000000138 0.000000710 -0.000000475 28 6 0.000000380 -0.000000857 -0.000001979 29 6 -0.000000121 0.000001639 -0.000000670 30 6 -0.000000048 0.000000482 -0.000000757 31 6 -0.000000584 0.000001350 -0.000000666 32 1 0.000000089 -0.000001322 -0.000002125 33 1 0.000000246 -0.000001455 0.000001565 34 1 0.000000511 -0.000002514 0.000001063 35 1 -0.000000403 0.000002104 -0.000002703 36 1 -0.000000342 0.000001681 -0.000002975 37 1 -0.000000162 0.000000655 -0.000004316 38 1 -0.000000210 0.000001679 0.000001842 39 1 -0.000000608 0.000003300 0.000000731 40 1 0.000000210 -0.000001128 -0.000000211 41 1 -0.000000647 0.000004093 0.000000884 42 1 0.000000598 -0.000002904 0.000003577 43 1 0.000000594 -0.000004248 -0.000002188 44 1 -0.000000165 0.000001662 0.000006387 45 1 0.000000485 -0.000002898 -0.000002527 46 1 -0.000000330 0.000001598 -0.000000480 47 1 0.000000196 -0.000001748 -0.000002045 48 1 -0.000000480 0.000002774 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001762 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 0.000000096 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.96D-11 DEPred=-6.31D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.19835385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54990 0.45010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 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-0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D102 0.02418 -0.00000 -0.00000 -0.00000 -0.00001 0.02417 D103 0.00938 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11905 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12341 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.598783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702640 2.596027 2 9 0 -3.549735 -0.996912 1.767335 3 9 0 -6.992073 -0.956238 -1.398013 4 8 0 -0.814858 0.235586 -1.266436 5 7 0 -2.117985 2.018922 0.700395 6 7 0 1.555444 -1.053182 0.250009 7 7 0 -1.848159 2.725549 -0.421951 8 7 0 -3.657543 3.572043 0.623962 9 7 0 8.632057 0.992288 -1.669877 10 6 0 -1.513917 -0.222742 -0.135143 11 6 0 -0.878891 -1.581465 0.288214 12 6 0 -1.366029 0.817229 1.003258 13 6 0 -2.998720 -0.432976 -0.467661 14 6 0 -0.818774 -2.562063 -0.887480 15 6 0 0.489167 -1.409258 0.897566 16 6 0 -3.943087 -0.804515 0.487839 17 6 0 -3.470896 -0.248774 -1.767164 18 6 0 2.658561 -0.984798 1.075106 19 6 0 -5.286273 -0.986578 0.208994 20 6 0 -4.810136 -0.420916 -2.100100 21 6 0 -3.202400 2.529640 1.300645 22 6 0 2.416982 -1.301282 2.383378 23 6 0 -5.695607 -0.786905 -1.100019 24 6 0 3.953516 -0.574080 0.498797 25 6 0 -2.798451 3.644441 -0.421817 26 6 0 5.151764 -0.726366 1.207599 27 6 0 3.989657 -0.016958 -0.785342 28 6 0 6.357026 -0.323151 0.655839 29 6 0 5.189560 0.387757 -1.348599 30 6 0 6.378878 0.237081 -0.626862 31 6 0 7.624960 0.654473 -1.203870 32 1 0 -1.530685 -1.998296 1.060829 33 1 0 -0.311711 1.081037 1.105851 34 1 0 -1.733441 0.429174 1.952126 35 1 0 -0.159702 -2.178729 -1.667182 36 1 0 -1.814758 -2.714492 -1.309953 37 1 0 -0.436479 -3.527471 -0.547850 38 1 0 -1.011850 1.182584 -1.366740 39 1 0 -2.757876 0.030821 -2.532851 40 1 0 -5.983274 -1.271802 0.986495 41 1 0 -5.164118 -0.275495 -3.113352 42 1 0 -3.611529 2.120427 2.212931 43 1 0 3.101844 -1.308152 3.218277 44 1 0 -2.866350 4.390499 -1.200311 45 1 0 5.152434 -1.174239 2.195054 46 1 0 3.063232 0.096775 -1.335533 47 1 0 7.280171 -0.445830 1.210581 48 1 0 5.209103 0.820795 -2.342229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600389 4.266424 6.292516 0.000000 5 N 5.073555 3.504786 6.083719 2.957508 0.000000 6 N 2.560131 5.326189 8.705482 3.094973 4.809860 7 N 5.960947 4.641665 6.400634 2.825028 1.353436 8 N 7.158812 4.711080 5.976019 4.773511 2.188211 9 N 9.348242 12.812782 15.747511 9.485755 11.056019 10 C 3.851197 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662994 2.939982 6.368961 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920974 4.117753 6.399136 2.823202 5.019435 15 C 1.745161 4.152019 7.838614 3.014780 4.311443 16 C 5.233943 1.352351 3.588283 3.734316 3.368676 17 C 6.250862 3.613670 3.610466 2.745883 3.614093 18 C 2.534430 6.246780 9.962524 4.363117 5.654921 19 C 6.542094 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133792 4.587293 21 C 5.942312 3.574215 5.813410 4.189624 1.340555 22 C 1.715645 6.006152 10.146344 5.111545 5.867036 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981740 7.621467 11.115298 5.148688 6.605106 25 C 7.097847 5.186422 6.301244 4.033400 2.089188 26 C 4.705954 8.723680 12.422353 6.530450 7.787369 27 C 4.968839 8.019906 11.038841 4.835141 6.607232 28 C 6.079920 9.991661 13.521005 7.446022 8.792787 29 C 6.287147 9.380919 12.255650 6.006907 7.762686 30 C 6.759632 10.287482 13.446228 7.222112 8.782554 31 C 8.190714 11.680280 14.706793 8.450438 10.020625 32 H 2.775463 2.361882 6.079355 3.304361 4.075890 33 H 3.335196 3.903874 7.419371 2.568207 2.075247 34 H 3.345032 2.316634 6.387175 3.352672 2.059612 35 H 4.387730 4.968393 6.946095 2.533524 5.201978 36 H 4.787804 3.928095 5.468437 3.115230 5.151569 37 H 3.827748 4.632081 7.092943 3.849693 5.928580 38 H 5.213113 4.584047 6.351268 0.972456 2.489185 39 H 6.457842 4.491645 4.493392 2.328316 3.849141 40 H 6.948555 2.570483 2.608283 5.836132 5.084405 41 H 8.352198 5.191126 2.597541 4.752723 5.393325 42 H 5.821960 3.149631 5.825193 4.845616 2.128084 43 H 2.452567 6.815101 11.105005 6.151124 6.682497 44 H 8.044096 6.188549 6.756351 4.634252 3.130033 45 H 4.439710 8.714479 12.666757 7.041171 8.080178 46 H 4.897772 7.386154 10.110485 3.881188 5.889369 47 H 6.780734 10.858201 14.517653 8.492905 9.729369 48 H 7.108156 9.844279 12.366006 6.147187 8.023671 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695627 12.765230 0.000000 10 C 3.202959 2.981007 4.423999 10.333077 0.000000 11 C 2.491290 4.471486 5.864493 10.045718 1.558402 12 C 3.549764 2.430094 3.603318 10.350750 1.548989 13 C 4.651894 3.361869 4.203078 11.779290 1.536036 14 C 3.034389 5.406958 6.926062 10.127377 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204497 4.387975 12.884816 2.574380 17 C 5.475414 3.645473 4.511205 12.166806 2.548321 18 C 1.379249 6.026474 7.801379 6.864871 4.410783 19 C 6.842164 5.098883 4.858599 14.183299 3.864265 20 C 6.814938 4.635702 4.969175 13.523120 3.842575 21 C 6.047935 2.199929 1.323503 12.298041 3.533846 22 C 2.314101 6.502051 7.984028 7.766369 4.791468 23 C 7.380462 5.253567 5.111384 14.448952 4.328487 24 C 2.458086 6.737564 8.668000 5.389378 5.515265 25 C 6.440141 1.321899 1.355336 11.800342 4.085011 26 C 3.735948 7.973085 9.819412 4.831777 6.818203 27 C 2.840969 6.460147 8.564271 4.832479 5.545668 28 C 4.873688 8.819369 10.745471 3.509287 7.911225 29 C 4.223583 7.473516 9.607388 3.509909 6.839722 30 C 5.069438 8.597593 10.649709 2.595193 7.921455 31 C 6.470616 9.728347 11.796104 1.159968 9.242876 32 H 3.327891 4.961265 5.978550 10.939911 2.140846 33 H 2.962030 2.720161 4.199038 9.365016 2.164534 34 H 3.988902 3.304957 3.917118 10.994523 2.197698 35 H 2.807882 5.334176 7.110247 9.346142 2.829651 36 H 4.068377 5.512142 6.830550 11.090794 2.771191 37 H 3.275124 6.411627 7.883622 10.194386 3.500348 38 H 3.768756 1.993183 4.083148 9.650546 1.934901 39 H 5.246342 3.541898 4.828574 11.462971 2.713067 40 H 7.577761 5.921293 5.385470 15.026320 4.725859 41 H 7.554437 5.219722 5.571431 13.929298 4.711314 42 H 6.373575 3.227732 2.152703 12.893963 3.924776 43 H 3.356631 7.350138 8.731328 7.731062 5.807649 44 H 7.161658 2.101098 2.150310 11.999236 4.923987 45 H 4.090990 8.430028 10.129720 5.633764 7.125686 46 H 2.471795 5.645073 7.815749 5.650269 4.742712 47 H 5.836444 9.800470 11.667091 3.491821 8.899254 48 H 4.855998 7.557811 9.746029 3.492574 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393862 3.839507 4.492045 17 C 3.566390 3.638965 1.394844 3.627520 4.912190 18 C 3.672706 4.410192 5.889776 4.293177 2.217647 19 C 4.448054 4.387811 2.448925 4.862402 5.831681 20 C 4.744007 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032828 5.413415 22 C 3.915481 4.550164 6.181602 4.770555 2.436343 23 C 5.075360 5.073683 2.792551 5.194214 6.529096 24 C 4.940782 5.521575 7.020508 5.352438 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171635 26 C 6.159972 6.701200 8.326041 6.588358 4.722528 27 C 5.225223 5.707743 7.007953 5.441415 4.126028 28 C 7.353706 7.814522 9.423604 7.673765 5.972423 29 C 6.586584 6.977924 8.276327 6.709258 5.510736 30 C 7.537883 7.935834 9.402855 7.727182 6.302620 31 C 8.918588 9.259362 10.704538 9.041175 7.719751 32 H 1.093397 2.820924 2.634698 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863494 4.224628 3.071143 35 H 2.167379 4.190732 3.542108 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754700 39 H 3.753460 3.880688 2.130287 3.631861 4.938104 40 H 5.161222 5.067867 3.424289 5.643457 6.474511 41 H 5.624890 5.706663 3.422489 5.391189 7.023711 42 H 4.987570 2.864246 3.752463 6.271981 5.568175 43 H 4.950375 5.420834 7.181152 5.813844 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021236 45 H 6.338671 6.919299 8.607023 6.861735 4.846109 46 H 4.581853 5.060371 6.146633 4.726536 3.725678 47 H 8.289193 8.740428 10.415002 8.629787 6.866142 48 H 7.053634 7.377307 8.512010 7.063662 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796358 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147666 6.837617 4.230605 4.780760 22 C 6.655097 7.280239 1.367515 8.010438 8.550313 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769318 1.475714 9.253531 9.142172 25 C 4.683042 4.173640 7.310924 5.294669 4.836387 26 C 9.123622 9.133870 2.510061 10.488925 10.501125 27 C 8.072773 7.528451 2.483908 9.379325 8.906634 28 C 10.312724 10.122477 3.780504 11.670742 11.502620 29 C 9.391446 8.693898 3.763537 10.679793 10.060448 30 C 10.434101 9.927457 4.269713 11.758901 11.304753 31 C 11.781776 11.146801 5.704915 13.091569 12.513645 32 H 2.751929 3.850038 4.310123 3.981663 4.820207 33 H 4.138132 4.472479 3.618167 5.461287 5.724492 34 H 2.923809 4.160707 4.696612 4.203032 5.158414 35 H 4.565806 3.833892 4.109528 5.587754 4.990377 36 H 3.377847 3.005262 5.356392 4.164649 3.854492 37 H 4.558886 4.630796 4.321856 5.527156 5.584715 38 H 3.997521 2.873331 4.912441 5.045680 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411914 4.634011 7.088801 4.058819 5.147555 43 H 7.572317 8.317320 2.212292 8.917382 9.574536 44 H 5.567529 4.712712 8.037162 6.062601 5.266653 45 H 9.261738 9.535066 2.740361 10.627618 10.875139 46 H 7.295582 6.557480 2.672964 8.559991 7.927325 47 H 11.252224 11.157565 4.654903 12.617888 12.535420 48 H 9.716661 8.764535 4.630725 10.951176 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793615 8.843797 0.000000 24 C 7.841120 2.537992 9.783000 0.000000 25 C 2.091132 7.715571 5.337631 8.014519 0.000000 26 C 8.966732 3.031834 11.090276 1.400496 9.217639 27 C 7.909626 3.763453 9.720914 1.400251 7.721166 28 C 9.996840 4.411925 12.188686 2.421671 10.036229 29 C 9.057105 4.946483 10.951186 2.421943 8.676015 30 C 10.038526 5.208140 12.127062 2.794186 9.791605 31 C 11.270340 6.619392 13.398726 4.229411 10.871937 32 H 4.832634 4.221260 4.845958 5.693921 5.970424 33 H 3.239209 3.841000 6.110762 4.615202 3.884416 34 H 2.644659 4.517352 5.147154 5.954844 4.136157 35 H 6.343087 4.880189 5.736296 4.917817 6.513312 36 H 6.020107 5.791846 4.338278 6.412950 6.495573 37 H 6.910561 4.657279 5.956007 5.393518 7.551895 38 H 3.705133 5.655958 5.087986 5.587572 3.185210 39 H 4.597542 7.261058 3.369265 7.389153 4.185255 40 H 4.720478 8.515659 2.161347 9.973187 6.024607 41 H 5.585741 9.420157 2.144185 9.811627 5.310993 42 H 1.080328 6.933981 4.875613 8.211488 3.150494 43 H 7.625578 1.079879 9.813996 2.942750 8.520090 44 H 3.135364 8.552940 5.900870 8.604916 1.080400 45 H 9.182698 2.744869 11.344053 2.162148 9.658378 46 H 7.219862 4.025232 8.806453 2.146489 6.912318 47 H 10.897056 5.075220 13.184310 3.404368 10.998803 48 H 9.324380 5.884769 11.092362 3.404938 8.705279 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804004 6.148839 8.073792 7.527303 8.390852 33 H 5.755573 4.825347 6.829810 6.063740 6.962654 34 H 7.021086 6.359765 8.228123 7.669710 8.514564 35 H 6.211714 4.761100 7.162914 5.941628 7.047797 36 H 7.669625 6.422082 8.738473 7.660673 8.735793 37 H 6.492784 5.654271 7.607118 6.900907 7.786346 38 H 6.947046 5.176099 7.788350 6.252165 7.487607 39 H 8.782181 6.970314 9.663047 8.043109 9.335718 40 H 11.150581 10.206536 12.381126 11.534254 12.557964 41 H 11.193361 9.448708 12.122122 10.523921 11.818889 42 H 9.268777 8.446069 10.381122 9.651208 10.555551 43 H 2.929757 4.299343 4.258231 5.300097 5.283161 44 H 9.811752 8.161048 10.523043 8.996755 10.151550 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276927 3.312132 0.000000 34 H 9.878803 2.593864 1.778320 0.000000 35 H 8.297147 3.058463 4.282394 4.730455 0.000000 36 H 10.023445 2.492838 4.743554 4.531049 1.775913 37 H 9.105263 2.474573 4.897820 4.856648 1.774434 38 H 8.654474 4.034882 2.571811 3.478963 3.480639 39 H 10.486106 4.305561 4.508529 4.617702 3.518807 40 H 13.917336 4.512080 6.141394 4.678337 6.463629 41 H 12.964239 5.796005 6.571736 6.158342 5.545980 42 H 11.835634 4.756168 3.632459 2.540782 6.741894 43 H 6.623130 5.156666 4.671501 5.291637 5.938290 44 H 11.136673 6.907493 4.774631 5.187816 7.120299 45 H 4.583694 6.828589 6.010784 7.074266 6.644145 46 H 4.597578 5.588913 4.280113 5.824711 3.959193 47 H 2.675652 8.947836 7.744609 9.086293 8.163098 48 H 2.675797 8.059331 6.514321 8.172746 6.186833 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149872 4.689409 2.394782 0.000000 40 H 4.973082 6.181358 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494156 4.297952 42 H 6.246242 7.042841 4.522380 5.255247 4.317006 43 H 6.830493 5.623950 6.644442 8.318932 9.355294 44 H 7.183228 8.308082 3.709122 4.560068 6.823415 45 H 7.949794 6.655612 7.499293 9.293991 11.201523 46 H 5.630156 5.099370 4.217375 5.943334 9.439496 47 H 9.706578 8.493249 8.834700 10.723939 13.291027 48 H 7.930856 7.348456 6.307356 8.008318 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043201 0.000000 43 H 10.463366 7.604949 0.000000 44 H 5.541748 4.166382 9.360442 0.000000 45 H 11.636932 9.362810 2.295613 10.334201 0.000000 46 H 8.425469 7.825548 4.765762 7.322178 4.294797 47 H 13.175195 11.234746 4.715174 11.495841 2.455001 48 H 10.459456 10.012097 6.316025 8.902792 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627303 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 3103.0276681188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855480098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.22D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2419 772. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2751 1649. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000566 -0.000003391 -0.000002214 2 9 0.000000375 -0.000002215 -0.000000374 3 9 -0.000000337 0.000001934 0.000000405 4 8 -0.000000281 0.000001650 0.000000612 5 7 0.000000163 -0.000000784 0.000003145 6 7 -0.000000014 -0.000000370 -0.000001603 7 7 -0.000000043 0.000000525 0.000004090 8 7 0.000000172 -0.000000678 0.000005580 9 7 -0.000000305 0.000001890 -0.000000504 10 6 -0.000000048 0.000000168 0.000000125 11 6 -0.000000012 -0.000000335 -0.000001725 12 6 0.000000239 -0.000001276 0.000001473 13 6 -0.000000123 0.000000627 0.000000251 14 6 -0.000000250 0.000001131 -0.000002977 15 6 0.000000221 -0.000001208 -0.000001842 16 6 0.000000118 -0.000000537 -0.000000164 17 6 -0.000000344 0.000002310 0.000000606 18 6 0.000000202 -0.000001498 -0.000001704 19 6 0.000000029 -0.000000171 0.000000014 20 6 -0.000000458 0.000002792 0.000000611 21 6 0.000000425 -0.000001756 0.000004079 22 6 0.000000470 -0.000003169 -0.000002059 23 6 -0.000000254 0.000001519 0.000000375 24 6 0.000000119 -0.000000775 -0.000001491 25 6 0.000000101 0.000000554 0.000005289 26 6 0.000000262 -0.000001696 -0.000001915 27 6 -0.000000158 0.000000856 -0.000000801 28 6 0.000000165 -0.000000999 -0.000001754 29 6 -0.000000214 0.000001567 -0.000000520 30 6 -0.000000090 0.000000602 -0.000000964 31 6 -0.000000336 0.000001302 -0.000000677 32 1 0.000000184 -0.000001352 -0.000002117 33 1 0.000000266 -0.000001447 0.000001568 34 1 0.000000460 -0.000002494 0.000001044 35 1 -0.000000414 0.000002111 -0.000002646 36 1 -0.000000343 0.000001694 -0.000002969 37 1 -0.000000198 0.000000679 -0.000004314 38 1 -0.000000240 0.000001717 0.000001856 39 1 -0.000000559 0.000003283 0.000000758 40 1 0.000000190 -0.000001143 -0.000000210 41 1 -0.000000681 0.000004095 0.000000884 42 1 0.000000553 -0.000002772 0.000003602 43 1 0.000000664 -0.000004240 -0.000002236 44 1 -0.000000154 0.000001602 0.000006366 45 1 0.000000457 -0.000002980 -0.000002524 46 1 -0.000000296 0.000001615 -0.000000426 47 1 0.000000249 -0.000001785 -0.000002051 48 1 -0.000000494 0.000002845 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000018 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.09D-11 DEPred=-3.60D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.59763209D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 0.00000 0.00000 -0.75684 D7 1.35651 0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00000 0.00000 -1.02818 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.318453D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702640 2.596028 2 9 0 -3.549737 -0.996911 1.767335 3 9 0 -6.992072 -0.956241 -1.398017 4 8 0 -0.814857 0.235588 -1.266435 5 7 0 -2.117986 2.018923 0.700396 6 7 0 1.555443 -1.053181 0.250010 7 7 0 -1.848160 2.725550 -0.421950 8 7 0 -3.657544 3.572044 0.623964 9 7 0 8.632056 0.992285 -1.669879 10 6 0 -1.513917 -0.222741 -0.135142 11 6 0 -0.878891 -1.581464 0.288215 12 6 0 -1.366030 0.817230 1.003258 13 6 0 -2.998720 -0.432976 -0.467661 14 6 0 -0.818775 -2.562063 -0.887479 15 6 0 0.489167 -1.409257 0.897566 16 6 0 -3.943088 -0.804515 0.487838 17 6 0 -3.470895 -0.248775 -1.767165 18 6 0 2.658561 -0.984798 1.075106 19 6 0 -5.286273 -0.986579 0.208992 20 6 0 -4.810134 -0.420917 -2.100101 21 6 0 -3.202400 2.529641 1.300647 22 6 0 2.416982 -1.301282 2.383378 23 6 0 -5.695606 -0.786907 -1.100022 24 6 0 3.953516 -0.574080 0.498797 25 6 0 -2.798451 3.644443 -0.421815 26 6 0 5.151764 -0.726366 1.207598 27 6 0 3.989656 -0.016958 -0.785342 28 6 0 6.357026 -0.323151 0.655837 29 6 0 5.189559 0.387757 -1.348600 30 6 0 6.378878 0.237080 -0.626863 31 6 0 7.624960 0.654471 -1.203871 32 1 0 -1.530685 -1.998295 1.060830 33 1 0 -0.311712 1.081038 1.105852 34 1 0 -1.733442 0.429174 1.952127 35 1 0 -0.159703 -2.178729 -1.667181 36 1 0 -1.814759 -2.714492 -1.309951 37 1 0 -0.436478 -3.527470 -0.547848 38 1 0 -1.011850 1.182585 -1.366738 39 1 0 -2.757875 0.030821 -2.532851 40 1 0 -5.983274 -1.271803 0.986493 41 1 0 -5.164116 -0.275498 -3.113355 42 1 0 -3.611530 2.120427 2.212932 43 1 0 3.101844 -1.308152 3.218277 44 1 0 -2.866350 4.390500 -1.200309 45 1 0 5.152435 -1.174239 2.195053 46 1 0 3.063231 0.096776 -1.335532 47 1 0 7.280171 -0.445831 1.210579 48 1 0 5.209103 0.820794 -2.342229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600388 4.266424 6.292516 0.000000 5 N 5.073555 3.504785 6.083721 2.957508 0.000000 6 N 2.560131 5.326190 8.705482 3.094972 4.809860 7 N 5.960947 4.641664 6.400635 2.825028 1.353436 8 N 7.158813 4.711079 5.976024 4.773512 2.188211 9 N 9.348242 12.812783 15.747510 9.485754 11.056021 10 C 3.851197 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662995 2.939982 6.368961 2.406991 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855146 14 C 3.920973 4.117753 6.399134 2.823202 5.019435 15 C 1.745161 4.152020 7.838614 3.014779 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368676 17 C 6.250862 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246782 9.962523 4.363117 5.654922 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133792 4.587295 21 C 5.942313 3.574214 5.813413 4.189624 1.340555 22 C 1.715644 6.006154 10.146344 5.111544 5.867037 23 C 7.497146 3.587561 1.341007 4.989479 4.890149 24 C 3.981740 7.621468 11.115298 5.148688 6.605107 25 C 7.097847 5.186422 6.301247 4.033400 2.089188 26 C 4.705954 8.723681 12.422352 6.530449 7.787370 27 C 4.968839 8.019907 11.038840 4.835140 6.607233 28 C 6.079920 9.991663 13.521004 7.446021 8.792788 29 C 6.287147 9.380919 12.255649 6.006907 7.762687 30 C 6.759632 10.287483 13.446227 7.222111 8.782556 31 C 8.190714 11.680281 14.706791 8.450437 10.020626 32 H 2.775463 2.361882 6.079355 3.304361 4.075889 33 H 3.335196 3.903874 7.419372 2.568207 2.075247 34 H 3.345033 2.316634 6.387177 3.352672 2.059612 35 H 4.387730 4.968392 6.946092 2.533525 5.201978 36 H 4.787804 3.928094 5.468435 3.115232 5.151569 37 H 3.827747 4.632082 7.092941 3.849694 5.928580 38 H 5.213113 4.584047 6.351269 0.972456 2.489185 39 H 6.457841 4.491645 4.493392 2.328316 3.849143 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393327 42 H 5.821961 3.149631 5.825196 4.845616 2.128084 43 H 2.452567 6.815103 11.105006 6.151123 6.682498 44 H 8.044096 6.188548 6.756354 4.634252 3.130033 45 H 4.439711 8.714481 12.666757 7.041171 8.080180 46 H 4.897772 7.386155 10.110484 3.881187 5.889369 47 H 6.780734 10.858203 14.517652 8.492904 9.729371 48 H 7.108156 9.844279 12.366004 6.147186 8.023672 6 7 8 9 10 6 N 0.000000 7 N 5.129800 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695628 12.765232 0.000000 10 C 3.202959 2.981007 4.424000 10.333078 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350751 1.548989 13 C 4.651893 3.361869 4.203080 11.779289 1.536036 14 C 3.034389 5.406959 6.926062 10.127376 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204497 4.387976 12.884816 2.574380 17 C 5.475412 3.645475 4.511208 12.166804 2.548321 18 C 1.379249 6.026474 7.801379 6.864871 4.410783 19 C 6.842164 5.098884 4.858601 14.183299 3.864265 20 C 6.814937 4.635703 4.969179 13.523118 3.842575 21 C 6.047935 2.199929 1.323503 12.298042 3.533846 22 C 2.314101 6.502052 7.984028 7.766369 4.791468 23 C 7.380461 5.253568 5.111387 14.448951 4.328487 24 C 2.458086 6.737564 8.668001 5.389378 5.515265 25 C 6.440141 1.321899 1.355336 11.800343 4.085012 26 C 3.735948 7.973086 9.819413 4.831777 6.818204 27 C 2.840969 6.460147 8.564272 4.832479 5.545668 28 C 4.873688 8.819370 10.745472 3.509287 7.911225 29 C 4.223583 7.473517 9.607389 3.509909 6.839721 30 C 5.069438 8.597594 10.649710 2.595193 7.921455 31 C 6.470616 9.728349 11.796105 1.159968 9.242876 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962030 2.720161 4.199038 9.365018 2.164533 34 H 3.988903 3.304957 3.917118 10.994525 2.197698 35 H 2.807883 5.334176 7.110248 9.346142 2.829651 36 H 4.068377 5.512143 6.830551 11.090793 2.771192 37 H 3.275124 6.411627 7.883623 10.194384 3.500348 38 H 3.768755 1.993184 4.083149 9.650546 1.934901 39 H 5.246340 3.541900 4.828577 11.462969 2.713067 40 H 7.577761 5.921293 5.385472 15.026320 4.725859 41 H 7.554435 5.219724 5.571435 13.929295 4.711314 42 H 6.373575 3.227732 2.152703 12.893965 3.924777 43 H 3.356631 7.350139 8.731328 7.731063 5.807649 44 H 7.161658 2.101098 2.150310 11.999237 4.923987 45 H 4.090990 8.430029 10.129721 5.633764 7.125687 46 H 2.471795 5.645073 7.815749 5.650269 4.742712 47 H 5.836444 9.800472 11.667093 3.491821 8.899255 48 H 4.855998 7.557812 9.746030 3.492574 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839506 4.492045 17 C 3.566389 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410193 5.889776 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831681 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829585 2.528447 3.456225 6.032828 5.413415 22 C 3.915481 4.550165 6.181603 4.770555 2.436343 23 C 5.075359 5.073684 2.792551 5.194212 6.529096 24 C 4.940782 5.521575 7.020508 5.352438 3.585841 25 C 5.612393 3.475025 4.082591 6.531207 6.171635 26 C 6.159972 6.701201 8.326042 6.588358 4.722528 27 C 5.225223 5.707744 7.007953 5.441415 4.126028 28 C 7.353706 7.814523 9.423603 7.673765 5.972423 29 C 6.586584 6.977925 8.276326 6.709258 5.510736 30 C 7.537883 7.935835 9.402854 7.727181 6.302620 31 C 8.918588 9.259364 10.704537 9.041175 7.719751 32 H 1.093397 2.820923 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071143 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754700 39 H 3.753459 3.880688 2.130287 3.631860 4.938104 40 H 5.161222 5.067867 3.424289 5.643456 6.474511 41 H 5.624889 5.706664 3.422489 5.391187 7.023710 42 H 4.987569 2.864246 3.752464 6.271981 5.568175 43 H 4.950375 5.420835 7.181153 5.813843 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021236 45 H 6.338671 6.919300 8.607023 6.861735 4.846109 46 H 4.581853 5.060371 6.146633 4.726536 3.725678 47 H 8.289193 8.740430 10.415002 8.629786 6.866142 48 H 7.053634 7.377308 8.512009 7.063662 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147668 6.837617 4.230607 4.780763 22 C 6.655099 7.280239 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769317 1.475714 9.253532 9.142171 25 C 4.683042 4.173642 7.310925 5.294671 4.836390 26 C 9.123623 9.133869 2.510061 10.488925 10.501124 27 C 8.072773 7.528449 2.483908 9.379325 8.906632 28 C 10.312724 10.122476 3.780504 11.670743 11.502619 29 C 9.391446 8.693897 3.763537 10.679792 10.060447 30 C 10.434101 9.927456 4.269713 11.758901 11.304751 31 C 11.781776 11.146800 5.704915 13.091569 12.513643 32 H 2.751930 3.850038 4.310123 3.981663 4.820207 33 H 4.138132 4.472479 3.618168 5.461287 5.724493 34 H 2.923810 4.160708 4.696613 4.203033 5.158415 35 H 4.565804 3.833890 4.109528 5.587752 4.990374 36 H 3.377846 3.005261 5.356391 4.164647 3.854491 37 H 4.558886 4.630795 4.321855 5.527155 5.584714 38 H 3.997521 2.873332 4.912440 5.045681 4.187602 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411916 4.634013 7.088801 4.058821 5.147557 43 H 7.572319 8.317320 2.212292 8.917383 9.574536 44 H 5.567530 4.712715 8.037162 6.062602 5.266656 45 H 9.261739 9.535066 2.740361 10.627619 10.875138 46 H 7.295582 6.557478 2.672964 8.559991 7.927324 47 H 11.252224 11.157564 4.654903 12.617889 12.535419 48 H 9.716661 8.764533 4.630725 10.951175 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841121 2.537992 9.782999 0.000000 25 C 2.091132 7.715571 5.337633 8.014519 0.000000 26 C 8.966733 3.031834 11.090276 1.400496 9.217640 27 C 7.909627 3.763453 9.720914 1.400251 7.721166 28 C 9.996841 4.411925 12.188686 2.421671 10.036230 29 C 9.057106 4.946483 10.951185 2.421943 8.676015 30 C 10.038527 5.208141 12.127061 2.794186 9.791605 31 C 11.270342 6.619392 13.398725 4.229411 10.871938 32 H 4.832633 4.221260 4.845958 5.693921 5.970423 33 H 3.239209 3.841001 6.110762 4.615203 3.884416 34 H 2.644659 4.517353 5.147155 5.954845 4.136157 35 H 6.343087 4.880189 5.736293 4.917817 6.513313 36 H 6.020108 5.791846 4.338275 6.412950 6.495574 37 H 6.910561 4.657278 5.956006 5.393517 7.551896 38 H 3.705133 5.655957 5.087987 5.587571 3.185211 39 H 4.597544 7.261057 3.369265 7.389151 4.185258 40 H 4.720479 8.515660 2.161347 9.973187 6.024608 41 H 5.585744 9.420157 2.144185 9.811626 5.310997 42 H 1.080328 6.933981 4.875616 8.211489 3.150495 43 H 7.625579 1.079879 9.813997 2.942750 8.520091 44 H 3.135364 8.552940 5.900873 8.604916 1.080400 45 H 9.182699 2.744869 11.344053 2.162148 9.658379 46 H 7.219862 4.025232 8.806452 2.146489 6.912318 47 H 10.897057 5.075220 13.184310 3.404368 10.998804 48 H 9.324381 5.884769 11.092360 3.404938 8.705280 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804004 6.148839 8.073792 7.527303 8.390852 33 H 5.755574 4.825348 6.829812 6.063742 6.962655 34 H 7.021087 6.359766 8.228125 7.669711 8.514566 35 H 6.211714 4.761100 7.162914 5.941629 7.047797 36 H 7.669625 6.422082 8.738473 7.660673 8.735793 37 H 6.492783 5.654270 7.607117 6.900906 7.786345 38 H 6.947046 5.176098 7.788350 6.252164 7.487607 39 H 8.782180 6.970312 9.663046 8.043107 9.335716 40 H 11.150582 10.206536 12.381126 11.534254 12.557964 41 H 11.193360 9.448706 12.122120 10.523919 11.818887 42 H 9.268778 8.446070 10.381124 9.651209 10.555552 43 H 2.929757 4.299343 4.258231 5.300097 5.283162 44 H 9.811753 8.161048 10.523044 8.996756 10.151551 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276928 3.312131 0.000000 34 H 9.878804 2.593863 1.778320 0.000000 35 H 8.297147 3.058463 4.282394 4.730454 0.000000 36 H 10.023445 2.492838 4.743554 4.531049 1.775913 37 H 9.105261 2.474573 4.897820 4.856647 1.774434 38 H 8.654473 4.034882 2.571811 3.478963 3.480639 39 H 10.486104 4.305560 4.508529 4.617702 3.518805 40 H 13.917336 4.512080 6.141394 4.678338 6.463627 41 H 12.964236 5.796005 6.571737 6.158343 5.545977 42 H 11.835636 4.756167 3.632458 2.540781 6.741894 43 H 6.623131 5.156666 4.671502 5.291638 5.938290 44 H 11.136674 6.907493 4.774631 5.187816 7.120300 45 H 4.583694 6.828589 6.010785 7.074267 6.644145 46 H 4.597578 5.588913 4.280114 5.824712 3.959194 47 H 2.675652 8.947836 7.744610 9.086295 8.163098 48 H 2.675797 8.059331 6.514322 8.172747 6.186833 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149872 4.689408 2.394782 0.000000 40 H 4.973080 6.181357 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734764 2.494156 4.297952 42 H 6.246242 7.042841 4.522381 5.255249 4.317007 43 H 6.830492 5.623948 6.644442 8.318932 9.355295 44 H 7.183229 8.308083 3.709123 4.560071 6.823416 45 H 7.949794 6.655611 7.499292 9.293990 11.201525 46 H 5.630157 5.099370 4.217374 5.943332 9.439495 47 H 9.706578 8.493247 8.834700 10.723938 13.291028 48 H 7.930856 7.348455 6.307355 8.008316 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463366 7.604950 0.000000 44 H 5.541752 4.166382 9.360442 0.000000 45 H 11.636931 9.362811 2.295614 10.334201 0.000000 46 H 8.425466 7.825548 4.765762 7.322178 4.294797 47 H 13.175193 11.234747 4.715174 11.495842 2.455001 48 H 10.459453 10.012098 6.316026 8.902792 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0275825752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854624702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 1 cycles NFock= 1 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 0.000000517 -0.000003362 -0.000002237 2 9 0.000000416 -0.000002258 -0.000000402 3 9 -0.000000341 0.000002019 0.000000470 4 8 -0.000000292 0.000001590 0.000000576 5 7 0.000000250 -0.000000832 0.000003219 6 7 0.000000062 -0.000000429 -0.000001582 7 7 -0.000000012 0.000000553 0.000004021 8 7 0.000000190 -0.000000761 0.000005461 9 7 -0.000000360 0.000001984 -0.000000428 10 6 0.000000006 0.000000160 0.000000171 11 6 0.000000015 -0.000000365 -0.000001733 12 6 0.000000265 -0.000001290 0.000001473 13 6 -0.000000075 0.000000589 0.000000203 14 6 -0.000000245 0.000001133 -0.000003002 15 6 0.000000171 -0.000001223 -0.000001803 16 6 0.000000067 -0.000000574 -0.000000053 17 6 -0.000000394 0.000002317 0.000000534 18 6 0.000000237 -0.000001472 -0.000001742 19 6 0.000000029 -0.000000164 0.000000012 20 6 -0.000000492 0.000002828 0.000000634 21 6 0.000000391 -0.000001596 0.000004067 22 6 0.000000492 -0.000003140 -0.000002073 23 6 -0.000000244 0.000001510 0.000000331 24 6 0.000000110 -0.000000794 -0.000001496 25 6 -0.000000021 0.000000547 0.000005371 26 6 0.000000216 -0.000001746 -0.000001954 27 6 -0.000000183 0.000000844 -0.000000764 28 6 0.000000134 -0.000001026 -0.000001622 29 6 -0.000000300 0.000001564 -0.000000544 30 6 -0.000000146 0.000000620 -0.000000966 31 6 -0.000000139 0.000001286 -0.000000788 32 1 0.000000180 -0.000001359 -0.000002114 33 1 0.000000278 -0.000001450 0.000001567 34 1 0.000000449 -0.000002485 0.000001047 35 1 -0.000000404 0.000002111 -0.000002635 36 1 -0.000000345 0.000001706 -0.000002978 37 1 -0.000000211 0.000000675 -0.000004318 38 1 -0.000000267 0.000001747 0.000001853 39 1 -0.000000549 0.000003294 0.000000750 40 1 0.000000198 -0.000001143 -0.000000207 41 1 -0.000000689 0.000004120 0.000000901 42 1 0.000000544 -0.000002771 0.000003630 43 1 0.000000669 -0.000004231 -0.000002243 44 1 -0.000000151 0.000001571 0.000006372 45 1 0.000000455 -0.000002965 -0.000002519 46 1 -0.000000274 0.000001578 -0.000000442 47 1 0.000000268 -0.000001744 -0.000002031 48 1 -0.000000476 0.000002832 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001755 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 0.000000089 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 4.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.68809825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -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 0.000131 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.921716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702661 2.596014 2 9 0 -3.549711 -0.996934 1.767339 3 9 0 -6.992096 -0.956180 -1.397958 4 8 0 -0.814861 0.235566 -1.266456 5 7 0 -2.117965 2.018911 0.700379 6 7 0 1.555444 -1.053200 0.250000 7 7 0 -1.848143 2.725533 -0.421972 8 7 0 -3.657523 3.572032 0.623944 9 7 0 8.632051 0.992343 -1.669838 10 6 0 -1.513914 -0.222757 -0.135157 11 6 0 -0.878891 -1.581482 0.288197 12 6 0 -1.366012 0.817216 1.003240 13 6 0 -2.998722 -0.432981 -0.467659 14 6 0 -0.818775 -2.562077 -0.887501 15 6 0 0.489166 -1.409280 0.897551 16 6 0 -3.943079 -0.804520 0.487850 17 6 0 -3.470915 -0.248759 -1.767154 18 6 0 2.658557 -0.984813 1.075101 19 6 0 -5.286271 -0.986565 0.209023 20 6 0 -4.810162 -0.420879 -2.100071 21 6 0 -3.202377 2.529632 1.300630 22 6 0 2.416973 -1.301297 2.383372 23 6 0 -5.695623 -0.786870 -1.099982 24 6 0 3.953513 -0.574086 0.498798 25 6 0 -2.798435 3.644425 -0.421840 26 6 0 5.151755 -0.726339 1.207617 27 6 0 3.989659 -0.016986 -0.785349 28 6 0 6.357017 -0.323110 0.655865 29 6 0 5.189562 0.387742 -1.348599 30 6 0 6.378874 0.237101 -0.626844 31 6 0 7.624955 0.654510 -1.203842 32 1 0 -1.530687 -1.998315 1.060809 33 1 0 -0.311692 1.081019 1.105826 34 1 0 -1.733420 0.429165 1.952112 35 1 0 -0.159699 -2.178742 -1.667200 36 1 0 -1.814758 -2.714499 -1.309977 37 1 0 -0.436484 -3.527487 -0.547873 38 1 0 -1.011849 1.182564 -1.366759 39 1 0 -2.757903 0.030839 -2.532848 40 1 0 -5.983263 -1.271789 0.986531 41 1 0 -5.164158 -0.275441 -3.113316 42 1 0 -3.611505 2.120423 2.212918 43 1 0 3.101830 -1.308164 3.218275 44 1 0 -2.866336 4.390479 -1.200337 45 1 0 5.152422 -1.174193 2.195080 46 1 0 3.063239 0.096722 -1.335553 47 1 0 7.280157 -0.445762 1.210622 48 1 0 5.209109 0.820764 -2.342235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447507 0.000000 3 F 8.754630 4.676620 0.000000 4 O 4.600394 4.266423 6.292518 0.000000 5 N 5.073548 3.504800 6.083694 2.957505 0.000000 6 N 2.560131 5.326170 8.705493 3.094980 4.809848 7 N 5.960944 4.641678 6.400611 2.825024 1.353436 8 N 7.158804 4.711096 5.975966 4.773505 2.188211 9 N 9.348242 12.812756 15.747527 9.485756 11.055976 10 C 3.851193 2.891938 5.669484 1.406618 2.467402 11 C 2.834612 3.108510 6.372236 2.392219 3.829887 12 C 3.662987 2.939987 6.368948 2.406991 1.449562 13 C 5.014512 2.369989 4.133549 2.419562 2.855139 14 C 3.920976 4.117749 6.399169 2.823194 5.019433 15 C 1.745161 4.151997 7.838618 3.014786 4.311439 16 C 5.233921 1.352351 3.588283 3.734316 3.368676 17 C 6.250862 3.613670 3.610467 2.745886 3.614072 18 C 2.534430 6.246754 9.962527 4.363124 5.654904 19 C 6.542074 2.333259 2.343746 4.864581 4.394597 20 C 7.399410 4.108215 2.353794 4.133795 4.587267 21 C 5.942302 3.574231 5.813367 4.189619 1.340555 22 C 1.715644 6.006118 10.146337 5.111550 5.867019 23 C 7.497134 3.587561 1.341007 4.989481 4.890126 24 C 3.981740 7.621440 11.115306 5.148694 6.605082 25 C 7.097842 5.186437 6.301204 4.033393 2.089188 26 C 4.705954 8.723647 12.422358 6.530453 7.787331 27 C 4.968840 8.019888 11.038855 4.835149 6.607219 28 C 6.079920 9.991629 13.521012 7.446024 8.792745 29 C 6.287147 9.380900 12.255666 6.006913 7.762665 30 C 6.759632 10.287456 13.446241 7.222115 8.782520 31 C 8.190714 11.680254 14.706807 8.450440 10.020585 32 H 2.775462 2.361864 6.079356 3.304360 4.075894 33 H 3.335195 3.903876 7.419361 2.568209 2.075247 34 H 3.345018 2.316638 6.387160 3.352672 2.059613 35 H 4.387731 4.968390 6.946135 2.533518 5.201973 36 H 4.787807 3.928099 5.468478 3.115216 5.151567 37 H 3.827753 4.632071 7.092976 3.849688 5.928579 38 H 5.213116 4.584051 6.351264 0.972456 2.489182 39 H 6.457849 4.491645 4.493392 2.328319 3.849117 40 H 6.948529 2.570483 2.608283 5.836133 5.084400 41 H 8.352200 5.191126 2.597541 4.752726 5.393293 42 H 5.821947 3.149646 5.825145 4.845611 2.128084 43 H 2.452566 6.815063 11.104992 6.151129 6.682476 44 H 8.044093 6.188563 6.756309 4.634245 3.130034 45 H 4.439710 8.714442 12.666759 7.041174 8.080135 46 H 4.897773 7.386144 10.110502 3.881200 5.889372 47 H 6.780733 10.858165 14.517659 8.492905 9.729319 48 H 7.108157 9.844265 12.366026 6.147193 8.023657 6 7 8 9 10 6 N 0.000000 7 N 5.129793 0.000000 8 N 6.979085 2.254852 0.000000 9 N 7.612384 10.695587 12.765181 0.000000 10 C 3.202958 2.981005 4.423994 10.333069 0.000000 11 C 2.491290 4.471484 5.864489 10.045720 1.558402 12 C 3.549751 2.430094 3.603318 10.350714 1.548989 13 C 4.651895 3.361865 4.203064 11.779289 1.536036 14 C 3.034391 5.406952 6.926056 10.127391 2.553753 15 C 1.297330 4.929588 6.487169 8.869378 2.546890 16 C 5.509280 4.204499 4.387970 12.884806 2.574379 17 C 5.475428 3.645452 4.511166 12.166823 2.548322 18 C 1.379249 6.026462 7.801362 6.864872 4.410779 19 C 6.842162 5.098877 4.858579 14.183296 3.864265 20 C 6.814954 4.635675 4.969123 13.523142 3.842576 21 C 6.047923 2.199929 1.323503 12.297993 3.533842 22 C 2.314101 6.502041 7.984011 7.766369 4.791462 23 C 7.380470 5.253548 5.111340 14.448964 4.328487 24 C 2.458086 6.737545 8.667977 5.389379 5.515260 25 C 6.440133 1.321899 1.355336 11.800298 4.085006 26 C 3.735950 7.973052 9.819371 4.831777 6.818195 27 C 2.840967 6.460139 8.564261 4.832480 5.545666 28 C 4.873691 8.819331 10.745425 3.509287 7.911216 29 C 4.223582 7.473500 9.607369 3.509909 6.839718 30 C 5.069439 8.597563 10.649672 2.595193 7.921448 31 C 6.470618 9.728311 11.796060 1.159968 9.242868 32 H 3.327891 4.961266 5.978549 10.939914 2.140846 33 H 2.962014 2.720161 4.199041 9.364972 2.164534 34 H 3.988887 3.304957 3.917118 10.994484 2.197698 35 H 2.807884 5.334168 7.110240 9.346157 2.829652 36 H 4.068379 5.512134 6.830543 11.090807 2.771189 37 H 3.275130 6.411622 7.883617 10.194410 3.500347 38 H 3.768759 1.993179 4.083142 9.650536 1.934901 39 H 5.246365 3.541869 4.828530 11.462998 2.713069 40 H 7.577755 5.921291 5.385456 15.026310 4.725858 41 H 7.554459 5.219687 5.571365 13.929331 4.711315 42 H 6.373562 3.227732 2.152702 12.893914 3.924772 43 H 3.356631 7.350125 8.731307 7.731062 5.807642 44 H 7.161652 2.101098 2.150310 11.999194 4.923982 45 H 4.090994 8.429991 10.129672 5.633763 7.125677 46 H 2.471790 5.645082 7.815757 5.650270 4.742715 47 H 5.836447 9.800425 11.667035 3.491821 8.899243 48 H 4.855996 7.557802 9.746018 3.492575 7.152564 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528296 0.000000 14 C 1.532137 3.910753 3.075952 0.000000 15 C 1.507497 2.900024 3.870700 2.495208 0.000000 16 C 3.167456 3.088192 1.393861 3.839514 4.492035 17 C 3.566399 3.638956 1.394844 3.627544 4.912199 18 C 3.672707 4.410174 5.889774 4.293182 2.217647 19 C 4.448055 4.387805 2.448925 4.862420 5.831675 20 C 4.744018 4.798498 2.438489 4.688947 6.168107 21 C 4.829583 2.528447 3.456212 6.032825 5.413408 22 C 3.915480 4.550147 6.181594 4.770560 2.436343 23 C 5.075367 5.073673 2.792551 5.194242 6.529099 24 C 4.940782 5.521551 7.020507 5.352444 3.585841 25 C 5.612389 3.475025 4.082579 6.531199 6.171632 26 C 6.159976 6.701166 8.326037 6.588375 4.722530 27 C 5.225221 5.707728 7.007956 5.441412 4.126026 28 C 7.353710 7.814486 9.423599 7.673782 5.972424 29 C 6.586582 6.977904 8.276330 6.709259 5.510735 30 C 7.537885 7.935804 9.402854 7.727192 6.302620 31 C 8.918590 9.259329 10.704537 9.041188 7.719752 32 H 1.093397 2.820930 2.634694 2.149548 2.110313 33 H 2.842384 1.091653 3.462396 4.183615 2.624184 34 H 2.746186 1.089004 2.863490 4.224631 3.071134 35 H 2.167379 4.190728 3.542122 1.090530 2.755185 36 H 2.171114 4.245629 2.704920 1.092567 3.447441 37 H 2.163717 4.705998 4.018391 1.092479 2.726331 38 H 3.224362 2.424006 2.714043 3.780119 3.754704 39 H 3.753473 3.880679 2.130288 3.631886 4.938121 40 H 5.161220 5.067862 3.424289 5.643472 6.474501 41 H 5.624904 5.706649 3.422489 5.391225 7.023726 42 H 4.987568 2.864246 3.752449 6.271981 5.568168 43 H 4.950374 5.420815 7.181141 5.813849 3.495997 44 H 6.467611 4.458131 4.880585 7.254543 7.021234 45 H 6.338677 6.919262 8.607016 6.861758 4.846113 46 H 4.581847 5.060369 6.146641 4.726520 3.725675 47 H 8.289197 8.740387 10.414996 8.629809 6.866145 48 H 7.053631 7.377292 8.512015 7.063657 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630156 6.796368 0.000000 19 C 1.383853 2.783011 7.991896 0.000000 20 C 2.756147 1.390698 8.135202 2.424581 0.000000 21 C 3.510815 4.147634 6.837598 4.230586 4.780717 22 C 6.655078 7.280242 1.367515 8.010420 8.550314 23 C 2.364937 2.384115 8.634957 1.385979 1.384979 24 C 7.899961 7.769331 1.475714 9.253525 9.142187 25 C 4.683040 4.173605 7.310912 5.294656 4.836342 26 C 9.123606 9.133881 2.510061 10.488914 10.501138 27 C 8.072768 7.528468 2.483908 9.379326 8.906653 28 C 10.312709 10.122489 3.780504 11.670733 11.502635 29 C 9.391441 8.693916 3.763538 10.679793 10.060470 30 C 10.434090 9.927473 4.269713 11.758897 11.304772 31 C 11.781766 11.146817 5.704916 13.091565 12.513665 32 H 2.751920 3.850040 4.310123 3.981657 4.820210 33 H 4.138131 4.472473 3.618147 5.461282 5.724483 34 H 2.923805 4.160698 4.696589 4.203023 5.158401 35 H 4.565817 3.833924 4.109531 5.587776 4.990417 36 H 3.377862 3.005285 5.356395 4.164675 3.854527 37 H 4.558890 4.630818 4.321865 5.527170 5.584746 38 H 3.997523 2.873327 4.912442 5.045681 4.187596 39 H 3.350683 1.082981 6.586872 3.865955 2.145486 40 H 2.151598 3.865394 8.647038 1.082437 3.409887 41 H 3.839187 2.163316 8.901737 3.399786 1.083112 42 H 3.411905 4.633979 7.088780 4.058794 5.147511 43 H 7.572293 8.317320 2.212293 8.917358 9.574534 44 H 5.567528 4.712677 8.037153 6.062588 5.266607 45 H 9.261719 9.535076 2.740361 10.627603 10.875150 46 H 7.295583 6.557500 2.672965 8.559997 7.927348 47 H 11.252206 11.157576 4.654903 12.617876 12.535434 48 H 9.716660 8.764555 4.630725 10.951181 10.098818 21 22 23 24 25 21 C 0.000000 22 C 6.886614 0.000000 23 C 4.793578 8.843789 0.000000 24 C 7.841095 2.537993 9.783005 0.000000 25 C 2.091132 7.715559 5.337597 8.014500 0.000000 26 C 8.966690 3.031833 11.090279 1.400496 9.217604 27 C 7.909612 3.763454 9.720926 1.400251 7.721159 28 C 9.996793 4.411924 12.188691 2.421671 10.036188 29 C 9.057083 4.946484 10.951199 2.421943 8.675999 30 C 10.038488 5.208141 12.127071 2.794186 9.791573 31 C 11.270296 6.619392 13.398737 4.229411 10.871898 32 H 4.832636 4.221259 4.845957 5.693921 5.970423 33 H 3.239211 3.840985 6.110753 4.615174 3.884418 34 H 2.644660 4.517328 5.147141 5.954816 4.136157 35 H 6.343082 4.880193 5.736331 4.917822 6.513303 36 H 6.020106 5.791850 4.338313 6.412955 6.495562 37 H 6.910559 4.657289 5.956034 5.393531 7.551888 38 H 3.705127 5.655959 5.087983 5.587570 3.185203 39 H 4.597507 7.261071 3.369265 7.389176 4.185212 40 H 4.720465 8.515633 2.161347 9.973174 6.024599 41 H 5.585691 9.420165 2.144185 9.811650 5.310936 42 H 1.080328 6.933957 4.875572 8.211460 3.150494 43 H 7.625554 1.079879 9.813983 2.942751 8.520076 44 H 3.135364 8.552932 5.900836 8.604900 1.080400 45 H 9.182649 2.744866 11.344053 2.162148 9.658337 46 H 7.219866 4.025235 8.806468 2.146489 6.912329 47 H 10.896999 5.075218 13.184312 3.404368 10.998753 48 H 9.324366 5.884771 11.092378 3.404938 8.705271 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407911 1.399878 1.399317 0.000000 31 C 3.720026 3.720406 2.453960 2.454233 1.435226 32 H 6.804007 6.148837 8.073795 7.527301 8.390854 33 H 5.755533 4.825327 6.829767 6.063715 6.962616 34 H 7.021047 6.359747 8.228083 7.669686 8.514530 35 H 6.211730 4.761095 7.162931 5.941628 7.047807 36 H 7.669640 6.422077 8.738489 7.660672 8.735802 37 H 6.492811 5.654269 7.607146 6.900911 7.786365 38 H 6.947038 5.176103 7.788340 6.252165 7.487601 39 H 8.782203 6.970340 9.663071 8.043135 9.335743 40 H 11.150562 10.206531 12.381108 11.534249 12.557953 41 H 11.193384 9.448735 12.122148 10.523952 11.818919 42 H 9.268733 8.446054 10.381074 9.651185 10.555512 43 H 2.929754 4.299347 4.258229 5.300099 5.283162 44 H 9.811721 8.161044 10.523006 8.996743 10.151520 45 H 1.084278 3.402074 2.131801 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276886 3.312141 0.000000 34 H 9.878765 2.593874 1.778320 0.000000 35 H 8.297159 3.058463 4.282384 4.730454 0.000000 36 H 10.023456 2.492839 4.743551 4.531056 1.775913 37 H 9.105284 2.474572 4.897818 4.856651 1.774434 38 H 8.654465 4.034882 2.571810 3.478962 3.480633 39 H 10.486132 4.305565 4.508523 4.617693 3.518843 40 H 13.917326 4.512072 6.141389 4.678328 6.463649 41 H 12.964271 5.796010 6.571725 6.158327 5.546027 42 H 11.835589 4.756171 3.632462 2.540782 6.741891 43 H 6.623130 5.156664 4.671484 5.291609 5.938294 44 H 11.136636 6.907491 4.774633 5.187816 7.120289 45 H 4.583693 6.828594 6.010740 7.074222 6.644167 46 H 4.597578 5.588908 4.280109 5.824706 3.959173 47 H 2.675653 8.947840 7.744560 9.086247 8.163120 48 H 2.675797 8.059328 6.514300 8.172728 6.186826 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979321 4.815205 0.000000 39 H 3.149891 4.689434 2.394774 0.000000 40 H 4.973108 6.181370 6.023021 4.948314 0.000000 41 H 4.518796 6.285555 4.734756 2.494156 4.297952 42 H 6.246244 7.042841 4.522375 5.255216 4.316986 43 H 6.830497 5.623961 6.644442 8.318943 9.355262 44 H 7.183213 8.308073 3.709115 4.560022 6.823408 45 H 7.949816 6.655649 7.499283 9.294012 11.201500 46 H 5.630140 5.099352 4.217389 5.943362 9.439497 47 H 9.706600 8.493285 8.834687 10.723962 13.291007 48 H 7.930849 7.348452 6.307359 8.008346 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043151 0.000000 43 H 10.463371 7.604920 0.000000 44 H 5.541686 4.166382 9.360431 0.000000 45 H 11.636952 9.362757 2.295605 10.334163 0.000000 46 H 8.425497 7.825549 4.765767 7.322192 4.294797 47 H 13.175220 11.234687 4.715169 11.495793 2.455000 48 H 10.459489 10.012081 6.316029 8.902787 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833707 0.0627305 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 3103.0294350851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9873149204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000617 -0.000003386 -0.000002249 2 9 0.000000398 -0.000002233 -0.000000180 3 9 -0.000000200 0.000001819 0.000000364 4 8 -0.000000448 0.000001592 0.000000593 5 7 0.000000237 -0.000000653 0.000003369 6 7 -0.000000041 -0.000000512 -0.000001660 7 7 -0.000000029 0.000000444 0.000003880 8 7 0.000000125 -0.000000894 0.000005524 9 7 -0.000000161 0.000001817 -0.000000669 10 6 0.000000166 0.000000063 -0.000000025 11 6 0.000000120 -0.000000553 -0.000001634 12 6 0.000000028 -0.000001183 0.000001496 13 6 -0.000000079 0.000000688 0.000000205 14 6 -0.000000289 0.000001135 -0.000003016 15 6 -0.000000054 -0.000001017 -0.000001776 16 6 -0.000000056 -0.000000484 -0.000000367 17 6 -0.000000408 0.000002369 0.000000644 18 6 0.000000250 -0.000001315 -0.000001505 19 6 0.000000093 -0.000000143 0.000000113 20 6 -0.000000366 0.000002701 0.000000608 21 6 0.000000281 -0.000001663 0.000004019 22 6 0.000000513 -0.000003231 -0.000002113 23 6 -0.000000385 0.000001585 0.000000333 24 6 0.000000093 -0.000000742 -0.000001426 25 6 0.000000181 0.000000796 0.000005538 26 6 0.000000407 -0.000001710 -0.000001875 27 6 -0.000000078 0.000001024 -0.000000944 28 6 0.000000209 -0.000001001 -0.000001893 29 6 -0.000000124 0.000001621 -0.000000416 30 6 -0.000000009 0.000000638 -0.000001099 31 6 -0.000000787 0.000001239 -0.000000357 32 1 0.000000260 -0.000001351 -0.000002121 33 1 0.000000227 -0.000001409 0.000001546 34 1 0.000000452 -0.000002471 0.000001045 35 1 -0.000000443 0.000002090 -0.000002642 36 1 -0.000000375 0.000001697 -0.000003002 37 1 -0.000000228 0.000000677 -0.000004307 38 1 -0.000000184 0.000001761 0.000001811 39 1 -0.000000485 0.000003246 0.000000748 40 1 0.000000182 -0.000001158 -0.000000221 41 1 -0.000000676 0.000004025 0.000000852 42 1 0.000000615 -0.000002747 0.000003638 43 1 0.000000720 -0.000004323 -0.000002269 44 1 -0.000000110 0.000001582 0.000006377 45 1 0.000000442 -0.000003056 -0.000002513 46 1 -0.000000288 0.000001647 -0.000000411 47 1 0.000000201 -0.000001853 -0.000002073 48 1 -0.000000515 0.000002831 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000153 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 4.27D-11 DEPred=-2.92D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.90388555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Quartic linear search produced a step of -0.77769. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 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-0.00000 -0.00000 -0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 0.00000 0.02417 D103 0.00938 -0.00000 -0.00000 0.00000 0.00000 0.00938 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11905 D105 3.13273 0.00000 0.00000 -0.00000 0.00000 3.13273 D106 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D107 -0.00726 0.00000 0.00000 -0.00000 -0.00000 -0.00726 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00325 -0.00000 -0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.493665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702648 2.596026 2 9 0 -3.549727 -0.996907 1.767340 3 9 0 -6.992082 -0.956210 -1.397989 4 8 0 -0.814856 0.235568 -1.266445 5 7 0 -2.117973 2.018918 0.700379 6 7 0 1.555443 -1.053194 0.250007 7 7 0 -1.848149 2.725537 -0.421973 8 7 0 -3.657532 3.572038 0.623937 9 7 0 8.632048 0.992333 -1.669854 10 6 0 -1.513914 -0.222752 -0.135148 11 6 0 -0.878892 -1.581475 0.288215 12 6 0 -1.366020 0.817225 1.003247 13 6 0 -2.998719 -0.432980 -0.467660 14 6 0 -0.818781 -2.562080 -0.887475 15 6 0 0.489166 -1.409270 0.897564 16 6 0 -3.943084 -0.804510 0.487846 17 6 0 -3.470900 -0.248778 -1.767161 18 6 0 2.658559 -0.984808 1.075104 19 6 0 -5.286273 -0.986562 0.209008 20 6 0 -4.810143 -0.420909 -2.100089 21 6 0 -3.202386 2.529641 1.300628 22 6 0 2.416981 -1.301289 2.383376 23 6 0 -5.695612 -0.786888 -1.100003 24 6 0 3.953514 -0.574083 0.498797 25 6 0 -2.798441 3.644429 -0.421844 26 6 0 5.151765 -0.726395 1.207588 27 6 0 3.989650 -0.016927 -0.785327 28 6 0 6.357025 -0.323169 0.655833 29 6 0 5.189552 0.387799 -1.348580 30 6 0 6.378873 0.237099 -0.626852 31 6 0 7.624953 0.654504 -1.203853 32 1 0 -1.530687 -1.998300 1.060833 33 1 0 -0.311700 1.081030 1.105836 34 1 0 -1.733430 0.429176 1.952118 35 1 0 -0.159710 -2.178751 -1.667180 36 1 0 -1.814767 -2.714507 -1.309945 37 1 0 -0.436488 -3.527487 -0.547841 38 1 0 -1.011846 1.182565 -1.366753 39 1 0 -2.757882 0.030810 -2.532852 40 1 0 -5.983272 -1.271779 0.986514 41 1 0 -5.164130 -0.275487 -3.113340 42 1 0 -3.611514 2.120435 2.212918 43 1 0 3.101843 -1.308154 3.218275 44 1 0 -2.866341 4.390480 -1.200344 45 1 0 5.152438 -1.174297 2.195030 46 1 0 3.063222 0.096825 -1.335510 47 1 0 7.280173 -0.445867 1.210567 48 1 0 5.209092 0.820864 -2.342197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447534 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600390 4.266423 6.292517 0.000000 5 N 5.073556 3.504786 6.083706 2.957507 0.000000 6 N 2.560131 5.326183 8.705485 3.094971 4.809853 7 N 5.960950 4.641664 6.400618 2.825026 1.353436 8 N 7.158814 4.711077 5.975989 4.773509 2.188211 9 N 9.348240 12.812768 15.747513 9.485748 11.055986 10 C 3.851196 2.891939 5.669484 1.406618 2.467403 11 C 2.834612 3.108519 6.372231 2.392219 3.829887 12 C 3.662995 2.939981 6.368955 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855142 14 C 3.920973 4.117751 6.399147 2.823201 5.019434 15 C 1.745161 4.152013 7.838616 3.014780 4.311442 16 C 5.233939 1.352351 3.588283 3.734315 3.368671 17 C 6.250863 3.613670 3.610466 2.745885 3.614086 18 C 2.534430 6.246772 9.962524 4.363116 5.654913 19 C 6.542091 2.333259 2.343746 4.864580 4.394597 20 C 7.399413 4.108216 2.353794 4.133794 4.587283 21 C 5.942313 3.574214 5.813389 4.189622 1.340555 22 C 1.715645 6.006143 10.146343 5.111545 5.867031 23 C 7.497144 3.587561 1.341007 4.989480 4.890136 24 C 3.981740 7.621457 11.115299 5.148685 6.605092 25 C 7.097849 5.186420 6.301219 4.033397 2.089188 26 C 4.705953 8.723672 12.422353 6.530449 7.787367 27 C 4.968838 8.019892 11.038842 4.835132 6.607196 28 C 6.079919 9.991652 13.521006 7.446020 8.792778 29 C 6.287145 9.380904 12.255652 6.006898 7.762648 30 C 6.759630 10.287469 13.446229 7.222106 8.782529 31 C 8.190712 11.680266 14.706794 8.450432 10.020595 32 H 2.775461 2.361877 6.079358 3.304361 4.075889 33 H 3.335199 3.903873 7.419366 2.568207 2.075247 34 H 3.345031 2.316633 6.387169 3.352672 2.059612 35 H 4.387730 4.968390 6.946105 2.533524 5.201976 36 H 4.787803 3.928094 5.468450 3.115230 5.151568 37 H 3.827746 4.632079 7.092956 3.849693 5.928579 38 H 5.213116 4.584046 6.351265 0.972456 2.489185 39 H 6.457844 4.491645 4.493392 2.328318 3.849135 40 H 6.948550 2.570484 2.608282 5.836133 5.084397 41 H 8.352200 5.191126 2.597541 4.752725 5.393313 42 H 5.821960 3.149631 5.825173 4.845615 2.128084 43 H 2.452568 6.815091 11.105002 6.151123 6.682491 44 H 8.044099 6.188546 6.756323 4.634248 3.130034 45 H 4.439710 8.714474 12.666756 7.041173 8.080190 46 H 4.897770 7.386137 10.110486 3.881173 5.889318 47 H 6.780733 10.858194 14.517654 8.492904 9.729368 48 H 7.108154 9.844262 12.366008 6.147175 8.023620 6 7 8 9 10 6 N 0.000000 7 N 5.129795 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612384 10.695594 12.765192 0.000000 10 C 3.202956 2.981005 4.423996 10.333068 0.000000 11 C 2.491290 4.471485 5.864490 10.045721 1.558402 12 C 3.549758 2.430094 3.603318 10.350724 1.548989 13 C 4.651892 3.361864 4.203069 11.779284 1.536036 14 C 3.034393 5.406956 6.926057 10.127396 2.553754 15 C 1.297330 4.929589 6.487172 8.869377 2.546890 16 C 5.509284 4.204492 4.387964 12.884807 2.574380 17 C 5.475416 3.645463 4.511189 12.166807 2.548321 18 C 1.379249 6.026468 7.801372 6.864870 4.410779 19 C 6.842163 5.098874 4.858580 14.183293 3.864265 20 C 6.814941 4.635688 4.969151 13.523123 3.842576 21 C 6.047929 2.199929 1.323503 12.298004 3.533844 22 C 2.314101 6.502049 7.984024 7.766366 4.791465 23 C 7.380464 5.253554 5.111358 14.448952 4.328487 24 C 2.458086 6.737552 8.667987 5.389378 5.515259 25 C 6.440135 1.321899 1.355336 11.800306 4.085008 26 C 3.735946 7.973086 9.819413 4.831777 6.818201 27 C 2.840973 6.460111 8.564232 4.832479 5.545657 28 C 4.873687 8.819363 10.745464 3.509287 7.911221 29 C 4.223587 7.473476 9.607345 3.509909 6.839711 30 C 5.069440 8.597569 10.649681 2.595193 7.921447 31 C 6.470618 9.728318 11.796071 1.159968 9.242868 32 H 3.327891 4.961263 5.978546 10.939914 2.140846 33 H 2.962023 2.720162 4.199040 9.364985 2.164534 34 H 3.988896 3.304957 3.917118 10.994497 2.197698 35 H 2.807888 5.334174 7.110243 9.346164 2.829651 36 H 4.068381 5.512140 6.830544 11.090813 2.771192 37 H 3.275130 6.411625 7.883618 10.194412 3.500348 38 H 3.768754 1.993182 4.083146 9.650531 1.934901 39 H 5.246345 3.541888 4.828559 11.462975 2.713068 40 H 7.577759 5.921284 5.385452 15.026312 4.725859 41 H 7.554442 5.219706 5.571403 13.929306 4.711315 42 H 6.373569 3.227732 2.152702 12.893926 3.924775 43 H 3.356631 7.350135 8.731323 7.731055 5.807646 44 H 7.161653 2.101098 2.150310 11.999200 4.923983 45 H 4.090985 8.430043 10.129738 5.633764 7.125687 46 H 2.471802 5.645019 7.815694 5.650269 4.742697 47 H 5.836442 9.800472 11.667093 3.491820 8.899252 48 H 4.856003 7.557757 9.745969 3.492575 7.152553 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532138 3.910754 3.075945 0.000000 15 C 1.507497 2.900028 3.870701 2.495208 0.000000 16 C 3.167459 3.088191 1.393862 3.839509 4.492043 17 C 3.566393 3.638963 1.394844 3.627526 4.912192 18 C 3.672706 4.410184 5.889774 4.293181 2.217646 19 C 4.448056 4.387807 2.448925 4.862408 5.831680 20 C 4.744011 4.798506 2.438489 4.688925 6.168101 21 C 4.829583 2.528447 3.456218 6.032825 5.413412 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075363 5.073679 2.792551 5.194223 6.529098 24 C 4.940782 5.521561 7.020505 5.352446 3.585841 25 C 5.612390 3.475025 4.082581 6.531203 6.171634 26 C 6.159970 6.701196 8.326040 6.588357 4.722526 27 C 5.225228 5.707714 7.007947 5.441438 4.126030 28 C 7.353706 7.814513 9.423601 7.673769 5.972422 29 C 6.586589 6.977894 8.276320 6.709282 5.510739 30 C 7.537886 7.935813 9.402850 7.727196 6.302620 31 C 8.918591 9.259339 10.704533 9.041192 7.719752 32 H 1.093397 2.820924 2.634699 2.149549 2.110313 33 H 2.842384 1.091653 3.462396 4.183619 2.624187 34 H 2.746184 1.089004 2.863493 4.224628 3.071140 35 H 2.167379 4.190732 3.542110 1.090530 2.755187 36 H 2.171114 4.245629 2.704913 1.092567 3.447441 37 H 2.163717 4.705998 4.018387 1.092479 2.726330 38 H 3.224363 2.424008 2.714042 3.780125 3.754701 39 H 3.753463 3.880686 2.130287 3.631867 4.938108 40 H 5.161223 5.067863 3.424289 5.643462 6.474509 41 H 5.624895 5.706659 3.422489 5.391200 7.023715 42 H 4.987569 2.864246 3.752458 6.271980 5.568173 43 H 4.950375 5.420828 7.181149 5.813846 3.495998 44 H 6.467612 4.458131 4.880586 7.254549 7.021235 45 H 6.338666 6.919306 8.607022 6.861723 4.846105 46 H 4.581860 5.060330 6.146625 4.726570 3.725682 47 H 8.289191 8.740425 10.415001 8.629786 6.866141 48 H 7.053641 7.377269 8.512002 7.063694 6.143879 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630164 6.796359 0.000000 19 C 1.383853 2.783011 7.991901 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510813 4.147655 6.837608 4.230591 4.780743 22 C 6.655092 7.280240 1.367515 8.010434 8.550313 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899967 7.769319 1.475714 9.253528 9.142174 25 C 4.683033 4.173624 7.310919 5.294654 4.836365 26 C 9.123618 9.133871 2.510060 10.488922 10.501127 27 C 8.072764 7.528450 2.483908 9.379320 8.906636 28 C 10.312719 10.122478 3.780503 11.670739 11.502622 29 C 9.391437 8.693898 3.763537 10.679787 10.060451 30 C 10.434093 9.927458 4.269712 11.758896 11.304755 31 C 11.781768 11.146802 5.704915 13.091564 12.513648 32 H 2.751929 3.850040 4.310122 3.981664 4.820210 33 H 4.138130 4.472477 3.618158 5.461283 5.724489 34 H 2.923807 4.160705 4.696603 4.203028 5.158410 35 H 4.565807 3.833898 4.109533 5.587759 4.990386 36 H 3.377851 3.005269 5.356395 4.164657 3.854504 37 H 4.558889 4.630802 4.321862 5.527163 5.584726 38 H 3.997520 2.873329 4.912438 5.045678 4.187598 39 H 3.350683 1.082981 6.586856 3.865955 2.145486 40 H 2.151598 3.865394 8.647048 1.082437 3.409887 41 H 3.839187 2.163316 8.901723 3.399786 1.083112 42 H 3.411908 4.634002 7.088792 4.058806 5.147540 43 H 7.572311 8.317320 2.212292 8.917376 9.574535 44 H 5.567520 4.712695 8.037158 6.062584 5.266628 45 H 9.261735 9.535067 2.740359 10.627616 10.875140 46 H 7.295571 6.557478 2.672965 8.559985 7.927327 47 H 11.252220 11.157566 4.654903 12.617886 12.535422 48 H 9.716651 8.764534 4.630725 10.951170 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793597 8.843795 0.000000 24 C 7.841105 2.537991 9.782999 0.000000 25 C 2.091132 7.715569 5.337609 8.014506 0.000000 26 C 8.966731 3.031835 11.090276 1.400496 9.217642 27 C 7.909589 3.763449 9.720914 1.400251 7.721128 28 C 9.996831 4.411924 12.188686 2.421670 10.036223 29 C 9.057064 4.946480 10.951186 2.421943 8.675973 30 C 10.038498 5.208138 12.127062 2.794185 9.791579 31 C 11.270308 6.619389 13.398726 4.229410 10.871905 32 H 4.832632 4.221259 4.845961 5.693920 5.970420 33 H 3.239210 3.840996 6.110758 4.615186 3.884418 34 H 2.644659 4.517345 5.147149 5.954830 4.136157 35 H 6.343084 4.880193 5.736304 4.917827 6.513308 36 H 6.020105 5.791848 4.338289 6.412957 6.495568 37 H 6.910559 4.657282 5.956018 5.393529 7.551892 38 H 3.705132 5.655957 5.087983 5.587565 3.185207 39 H 4.597533 7.261060 3.369265 7.389156 4.185240 40 H 4.720465 8.515653 2.161347 9.973181 6.024593 41 H 5.585723 9.420160 2.144185 9.811632 5.310968 42 H 1.080328 6.933974 4.875596 8.211473 3.150494 43 H 7.625571 1.079879 9.813993 2.942748 8.520087 44 H 3.135364 8.552940 5.900846 8.604905 1.080400 45 H 9.182711 2.744873 11.344052 2.162148 9.658396 46 H 7.219810 4.025228 8.806452 2.146490 6.912262 47 H 10.897054 5.075221 13.184310 3.404368 10.998806 48 H 9.324325 5.884765 11.092361 3.404938 8.705220 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804001 6.148842 8.073790 7.527306 8.390854 33 H 5.755570 4.825310 6.829801 6.063703 6.962629 34 H 7.021081 6.359737 8.228113 7.669680 8.514543 35 H 6.211714 4.761127 7.162919 5.941657 7.047814 36 H 7.669623 6.422104 8.738477 7.660697 8.735807 37 H 6.492782 5.654302 7.607123 6.900940 7.786366 38 H 6.947047 5.176079 7.788347 6.252145 7.487595 39 H 8.782184 6.970316 9.663051 8.043112 9.335721 40 H 11.150576 10.206529 12.381120 11.534246 12.557957 41 H 11.193365 9.448714 12.122127 10.523928 11.818896 42 H 9.268775 8.446033 10.381112 9.651168 10.555524 43 H 2.929759 4.299337 4.258230 5.300089 5.283156 44 H 9.811757 8.161010 10.523040 8.996713 10.151525 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276899 3.312133 0.000000 34 H 9.878778 2.593865 1.778320 0.000000 35 H 8.297167 3.058463 4.282393 4.730454 0.000000 36 H 10.023463 2.492838 4.743555 4.531050 1.775913 37 H 9.105286 2.474573 4.897821 4.856649 1.774434 38 H 8.654460 4.034882 2.571811 3.478963 3.480638 39 H 10.486110 4.305563 4.508528 4.617700 3.518814 40 H 13.917329 4.512080 6.141390 4.678332 6.463634 41 H 12.964246 5.796009 6.571733 6.158338 5.545991 42 H 11.835602 4.756167 3.632460 2.540782 6.741892 43 H 6.623124 5.156664 4.671496 5.291628 5.938294 44 H 11.136642 6.907489 4.774633 5.187816 7.120294 45 H 4.583694 6.828582 6.010794 7.074271 6.644133 46 H 4.597578 5.588918 4.280062 5.824674 3.959235 47 H 2.675652 8.947833 7.744606 9.086288 8.163098 48 H 2.675797 8.059337 6.514274 8.172709 6.186871 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149879 4.689416 2.394780 0.000000 40 H 4.973089 6.181364 6.023018 4.948314 0.000000 41 H 4.518770 6.285530 4.734760 2.494156 4.297952 42 H 6.246241 7.042840 4.522380 5.255240 4.316992 43 H 6.830495 5.623954 6.644441 8.318934 9.355286 44 H 7.183221 8.308077 3.709119 4.560050 6.823399 45 H 7.949782 6.655595 7.499299 9.293993 11.201520 46 H 5.630188 5.099415 4.217344 5.943336 9.439487 47 H 9.706577 8.493247 8.834701 10.723943 13.291023 48 H 7.930888 7.348499 6.307328 8.008321 11.862903 41 42 43 44 45 41 H 0.000000 42 H 6.043185 0.000000 43 H 10.463368 7.604941 0.000000 44 H 5.541718 4.166382 9.360440 0.000000 45 H 11.636934 9.362822 2.295624 10.334221 0.000000 46 H 8.425475 7.825499 4.765754 7.322122 4.294797 47 H 13.175200 11.234743 4.715175 11.495847 2.455002 48 H 10.459464 10.012045 6.316017 8.902730 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627305 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 3103.0288372493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9867170946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000605 -0.000003397 -0.000002102 2 9 0.000000369 -0.000002179 -0.000000362 3 9 -0.000000303 0.000001915 0.000000371 4 8 -0.000000362 0.000001523 0.000000557 5 7 0.000000307 -0.000000718 0.000003229 6 7 -0.000000117 -0.000000256 -0.000001597 7 7 -0.000000082 0.000000580 0.000004084 8 7 0.000000259 -0.000000530 0.000005639 9 7 -0.000000213 0.000001839 -0.000000564 10 6 0.000000012 0.000000231 0.000000085 11 6 0.000000028 -0.000000409 -0.000001675 12 6 0.000000248 -0.000001276 0.000001466 13 6 -0.000000068 0.000000509 0.000000451 14 6 -0.000000222 0.000001216 -0.000002894 15 6 0.000000223 -0.000001208 -0.000002002 16 6 0.000000158 -0.000000595 -0.000000203 17 6 -0.000000463 0.000002396 0.000000504 18 6 0.000000358 -0.000001472 -0.000001672 19 6 -0.000000035 -0.000000157 -0.000000024 20 6 -0.000000373 0.000002790 0.000000593 21 6 0.000000225 -0.000001765 0.000003992 22 6 0.000000445 -0.000003208 -0.000002128 23 6 -0.000000300 0.000001499 0.000000431 24 6 0.000000031 -0.000000775 -0.000001504 25 6 0.000000068 0.000000478 0.000005245 26 6 0.000000196 -0.000001659 -0.000001865 27 6 -0.000000164 0.000000756 -0.000000680 28 6 0.000000246 -0.000000998 -0.000001750 29 6 -0.000000227 0.000001621 -0.000000586 30 6 -0.000000082 0.000000559 -0.000000954 31 6 -0.000000425 0.000001378 -0.000000630 32 1 0.000000112 -0.000001399 -0.000002175 33 1 0.000000259 -0.000001440 0.000001554 34 1 0.000000460 -0.000002487 0.000001052 35 1 -0.000000401 0.000002108 -0.000002665 36 1 -0.000000356 0.000001705 -0.000002978 37 1 -0.000000205 0.000000682 -0.000004307 38 1 -0.000000232 0.000001747 0.000001849 39 1 -0.000000540 0.000003288 0.000000748 40 1 0.000000199 -0.000001148 -0.000000216 41 1 -0.000000665 0.000004080 0.000000887 42 1 0.000000575 -0.000002827 0.000003626 43 1 0.000000666 -0.000004275 -0.000002230 44 1 -0.000000135 0.000001598 0.000006388 45 1 0.000000462 -0.000002940 -0.000002535 46 1 -0.000000298 0.000001588 -0.000000447 47 1 0.000000235 -0.000001755 -0.000002049 48 1 -0.000000480 0.000002785 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000067 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -6.23D-11 DEPred=-7.49D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.25009152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54763 0.45237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 -0.00000 0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90718 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 -0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 -0.00000 -0.00000 -0.00000 2.11094 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 0.00000 -0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09990 A80 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 A85 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13919 D3 -0.00532 -0.00000 -0.00000 0.00000 0.00000 -0.00532 D4 3.12247 0.00000 0.00000 0.00000 0.00000 3.12247 D5 -2.84255 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 -0.00000 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0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D120 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.032578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702640 2.596029 2 9 0 -3.549740 -0.996904 1.767336 3 9 0 -6.992070 -0.956252 -1.398022 4 8 0 -0.814859 0.235588 -1.266435 5 7 0 -2.117986 2.018926 0.700398 6 7 0 1.555443 -1.053178 0.250011 7 7 0 -1.848159 2.725555 -0.421948 8 7 0 -3.657543 3.572049 0.623966 9 7 0 8.632056 0.992283 -1.669880 10 6 0 -1.513918 -0.222740 -0.135141 11 6 0 -0.878892 -1.581462 0.288217 12 6 0 -1.366031 0.817233 1.003259 13 6 0 -2.998721 -0.432975 -0.467661 14 6 0 -0.818776 -2.562062 -0.887476 15 6 0 0.489166 -1.409255 0.897568 16 6 0 -3.943089 -0.804512 0.487838 17 6 0 -3.470894 -0.248781 -1.767166 18 6 0 2.658561 -0.984797 1.075106 19 6 0 -5.286274 -0.986579 0.208990 20 6 0 -4.810132 -0.420927 -2.100105 21 6 0 -3.202401 2.529644 1.300647 22 6 0 2.416984 -1.301284 2.383378 23 6 0 -5.695605 -0.786913 -1.100025 24 6 0 3.953516 -0.574079 0.498796 25 6 0 -2.798449 3.644448 -0.421813 26 6 0 5.151765 -0.726372 1.207595 27 6 0 3.989656 -0.016951 -0.785339 28 6 0 6.357027 -0.323157 0.655834 29 6 0 5.189559 0.387763 -1.348598 30 6 0 6.378878 0.237080 -0.626864 31 6 0 7.624959 0.654470 -1.203872 32 1 0 -1.530685 -1.998292 1.060833 33 1 0 -0.311713 1.081040 1.105853 34 1 0 -1.733443 0.429177 1.952127 35 1 0 -0.159704 -2.178729 -1.667179 36 1 0 -1.814760 -2.714490 -1.309949 37 1 0 -0.436481 -3.527469 -0.547845 38 1 0 -1.011851 1.182585 -1.366739 39 1 0 -2.757872 0.030812 -2.532852 40 1 0 -5.983276 -1.271802 0.986491 41 1 0 -5.164112 -0.275513 -3.113359 42 1 0 -3.611531 2.120430 2.212933 43 1 0 3.101847 -1.308157 3.218275 44 1 0 -2.866346 4.390507 -1.200305 45 1 0 5.152436 -1.174251 2.195048 46 1 0 3.063230 0.096787 -1.335528 47 1 0 7.280173 -0.445842 1.210574 48 1 0 5.209101 0.820804 -2.342226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600390 4.266424 6.292514 0.000000 5 N 5.073559 3.504784 6.083728 2.957510 0.000000 6 N 2.560131 5.326193 8.705480 3.094972 4.809860 7 N 5.960950 4.641664 6.400644 2.825031 1.353436 8 N 7.158816 4.711077 5.976037 4.773514 2.188211 9 N 9.348241 12.812786 15.747508 9.485756 11.056022 10 C 3.851199 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108526 6.372224 2.392219 3.829888 12 C 3.662999 2.939981 6.368964 2.406992 1.449562 13 C 5.014523 2.369989 4.133549 2.419560 2.855149 14 C 3.920972 4.117756 6.399128 2.823202 5.019436 15 C 1.745161 4.152023 7.838612 3.014779 4.311444 16 C 5.233947 1.352351 3.588283 3.734315 3.368678 17 C 6.250862 3.613670 3.610466 2.745882 3.614101 18 C 2.534430 6.246785 9.962522 4.363118 5.654924 19 C 6.542098 2.333259 2.343746 4.864579 4.394610 20 C 7.399413 4.108216 2.353794 4.133791 4.587303 21 C 5.942317 3.574211 5.813422 4.189625 1.340555 22 C 1.715644 6.006159 10.146345 5.111547 5.867041 23 C 7.497147 3.587561 1.341007 4.989477 4.890155 24 C 3.981740 7.621471 11.115297 5.148689 6.605108 25 C 7.097850 5.186421 6.301260 4.033403 2.089188 26 C 4.705954 8.723686 12.422351 6.530451 7.787374 27 C 4.968839 8.019909 11.038839 4.835141 6.607231 28 C 6.079920 9.991667 13.521003 7.446023 8.792792 29 C 6.287147 9.380922 12.255647 6.006907 7.762686 30 C 6.759631 10.287486 13.446225 7.222112 8.782557 31 C 8.190713 11.680284 14.706790 8.450438 10.020627 32 H 2.775463 2.361886 6.079353 3.304361 4.075890 33 H 3.335199 3.903874 7.419374 2.568208 2.075246 34 H 3.345036 2.316633 6.387180 3.352673 2.059612 35 H 4.387729 4.968395 6.946086 2.533525 5.201980 36 H 4.787803 3.928096 5.468427 3.115230 5.151570 37 H 3.827745 4.632084 7.092933 3.849694 5.928581 38 H 5.213116 4.584047 6.351269 0.972456 2.489188 39 H 6.457840 4.491645 4.493392 2.328314 3.849150 40 H 6.948560 2.570483 2.608283 5.836132 5.084408 41 H 8.352197 5.191126 2.597541 4.752721 5.393336 42 H 5.821964 3.149626 5.825205 4.845617 2.128084 43 H 2.452567 6.815109 11.105007 6.151126 6.682503 44 H 8.044099 6.188548 6.756369 4.634256 3.130033 45 H 4.439710 8.714486 12.666756 7.041173 8.080186 46 H 4.897772 7.386156 10.110482 3.881187 5.889365 47 H 6.780734 10.858207 14.517651 8.492906 9.729376 48 H 7.108156 9.844281 12.366003 6.147186 8.023669 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695629 12.765233 0.000000 10 C 3.202959 2.981009 4.424001 10.333078 0.000000 11 C 2.491290 4.471488 5.864495 10.045718 1.558402 12 C 3.549765 2.430094 3.603318 10.350752 1.548989 13 C 4.651893 3.361874 4.203084 11.779290 1.536036 14 C 3.034389 5.406962 6.926064 10.127377 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509288 4.204500 4.387978 12.884817 2.574380 17 C 5.475410 3.645484 4.511218 12.166803 2.548320 18 C 1.379249 6.026475 7.801381 6.864871 4.410784 19 C 6.842164 5.098888 4.858607 14.183299 3.864265 20 C 6.814934 4.635713 4.969193 13.523116 3.842575 21 C 6.047936 2.199929 1.323503 12.298044 3.533847 22 C 2.314101 6.502055 7.984032 7.766368 4.791470 23 C 7.380460 5.253576 5.111398 14.448950 4.328487 24 C 2.458086 6.737565 8.668002 5.389378 5.515265 25 C 6.440141 1.321899 1.355337 11.800344 4.085014 26 C 3.735948 7.973089 9.819417 4.831777 6.818205 27 C 2.840970 6.460145 8.564269 4.832479 5.545668 28 C 4.873688 8.819373 10.745476 3.509286 7.911227 29 C 4.223584 7.473515 9.607387 3.509908 6.839722 30 C 5.069438 8.597595 10.649711 2.595193 7.921456 31 C 6.470616 9.728349 11.796106 1.159968 9.242877 32 H 3.327891 4.961266 5.978551 10.939911 2.140846 33 H 2.962031 2.720160 4.199037 9.365019 2.164534 34 H 3.988903 3.304957 3.917118 10.994526 2.197698 35 H 2.807883 5.334180 7.110250 9.346142 2.829652 36 H 4.068378 5.512146 6.830553 11.090794 2.771191 37 H 3.275126 6.411629 7.883625 10.194385 3.500348 38 H 3.768755 1.993188 4.083152 9.650547 1.934901 39 H 5.246336 3.541911 4.828588 11.462967 2.713066 40 H 7.577762 5.921296 5.385476 15.026321 4.725860 41 H 7.554431 5.219736 5.571452 13.929292 4.711314 42 H 6.373576 3.227732 2.152703 12.893967 3.924777 43 H 3.356631 7.350144 8.731334 7.731061 5.807652 44 H 7.161658 2.101098 2.150310 11.999237 4.923990 45 H 4.090989 8.430035 10.129728 5.633764 7.125689 46 H 2.471796 5.645068 7.815744 5.650269 4.742711 47 H 5.836444 9.800476 11.667098 3.491820 8.899256 48 H 4.855999 7.557808 9.746026 3.492574 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839505 4.492046 17 C 3.566387 3.638968 1.394844 3.627513 4.912187 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448054 4.387813 2.448925 4.862399 5.831681 20 C 4.744004 4.798514 2.438489 4.688907 6.168095 21 C 4.829586 2.528447 3.456228 6.032828 5.413415 22 C 3.915481 4.550169 6.181604 4.770554 2.436343 23 C 5.075357 5.073687 2.792551 5.194207 6.529095 24 C 4.940782 5.521577 7.020509 5.352438 3.585841 25 C 5.612395 3.475025 4.082596 6.531211 6.171636 26 C 6.159972 6.701205 8.326042 6.588356 4.722528 27 C 5.225224 5.707743 7.007952 5.441418 4.126028 28 C 7.353706 7.814527 9.423604 7.673764 5.972423 29 C 6.586585 6.977925 8.276326 6.709261 5.510737 30 C 7.537884 7.935837 9.402855 7.727182 6.302620 31 C 8.918588 9.259365 10.704538 9.041175 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462398 4.183619 2.624187 34 H 2.746184 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755185 36 H 2.171114 4.245628 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224363 2.424009 2.714043 3.780126 3.754700 39 H 3.753455 3.880691 2.130287 3.631852 4.938100 40 H 5.161222 5.067869 3.424289 5.643455 6.474512 41 H 5.624885 5.706667 3.422490 5.391178 7.023707 42 H 4.987569 2.864245 3.752465 6.271981 5.568175 43 H 4.950375 5.420841 7.181155 5.813841 3.495998 44 H 6.467618 4.458131 4.880602 7.254559 7.021237 45 H 6.338670 6.919305 8.607024 6.861731 4.846109 46 H 4.581854 5.060368 6.146632 4.726541 3.725678 47 H 8.289192 8.740434 10.415003 8.629784 6.866142 48 H 7.053635 7.377306 8.512009 7.063666 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796355 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510823 4.147676 6.837619 4.230611 4.780772 22 C 6.655102 7.280239 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384980 24 C 7.899974 7.769315 1.475714 9.253533 9.142170 25 C 4.683045 4.173654 7.310926 5.294677 4.836404 26 C 9.123625 9.133868 2.510061 10.488927 10.501122 27 C 8.072774 7.528448 2.483908 9.379325 8.906630 28 C 10.312726 10.122474 3.780504 11.670744 11.502617 29 C 9.391447 8.693896 3.763537 10.679793 10.060445 30 C 10.434102 9.927454 4.269713 11.758902 11.304749 31 C 11.781777 11.146799 5.704915 13.091569 12.513641 32 H 2.751931 3.850036 4.310123 3.981664 4.820205 33 H 4.138133 4.472481 3.618170 5.461288 5.724495 34 H 2.923811 4.160710 4.696615 4.203035 5.158418 35 H 4.565804 3.833885 4.109528 5.587750 4.990368 36 H 3.377845 3.005254 5.356391 4.164644 3.854482 37 H 4.558885 4.630789 4.321856 5.527153 5.584706 38 H 3.997521 2.873333 4.912441 5.045681 4.187602 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411916 4.634018 7.088803 4.058824 5.147565 43 H 7.572322 8.317321 2.212292 8.917386 9.574536 44 H 5.567534 4.712727 8.037163 6.062609 5.266672 45 H 9.261742 9.535064 2.740361 10.627621 10.875137 46 H 7.295582 6.557476 2.672965 8.559990 7.927322 47 H 11.252227 11.157562 4.654903 12.617890 12.535417 48 H 9.716661 8.764532 4.630725 10.951175 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886639 0.000000 23 C 4.793626 8.843798 0.000000 24 C 7.841123 2.537992 9.782999 0.000000 25 C 2.091132 7.715575 5.337644 8.014520 0.000000 26 C 8.966738 3.031834 11.090276 1.400496 9.217643 27 C 7.909625 3.763452 9.720913 1.400251 7.721163 28 C 9.996846 4.411925 12.188685 2.421671 10.036233 29 C 9.057104 4.946483 10.951184 2.421943 8.676013 30 C 10.038529 5.208140 12.127060 2.794185 9.791606 31 C 11.270343 6.619392 13.398724 4.229410 10.871938 32 H 4.832634 4.221260 4.845957 5.693921 5.970426 33 H 3.239209 3.841005 6.110764 4.615205 3.884415 34 H 2.644659 4.517357 5.147158 5.954847 4.136157 35 H 6.343088 4.880188 5.736289 4.917817 6.513317 36 H 6.020108 5.791845 4.338269 6.412950 6.495577 37 H 6.910561 4.657277 5.956000 5.393519 7.551899 38 H 3.705135 5.655960 5.087987 5.587572 3.185214 39 H 4.597552 7.261055 3.369265 7.389148 4.185271 40 H 4.720482 8.515663 2.161347 9.973189 6.024612 41 H 5.585756 9.420155 2.144185 9.811623 5.311014 42 H 1.080328 6.933986 4.875623 8.211490 3.150495 43 H 7.625585 1.079879 9.813999 2.942750 8.520096 44 H 3.135364 8.552943 5.900885 8.604916 1.080400 45 H 9.182706 2.744869 11.344053 2.162148 9.658385 46 H 7.219858 4.025232 8.806451 2.146490 6.912312 47 H 10.897063 5.075220 13.184309 3.404368 10.998808 48 H 9.324378 5.884769 11.092359 3.404938 8.705275 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804004 6.148840 8.073792 7.527303 8.390853 33 H 5.755579 4.825346 6.829816 6.063741 6.962657 34 H 7.021091 6.359765 8.228128 7.669710 8.514567 35 H 6.211712 4.761104 7.162913 5.941631 7.047797 36 H 7.669623 6.422085 8.738472 7.660676 8.735793 37 H 6.492781 5.654275 7.607116 6.900911 7.786347 38 H 6.947048 5.176097 7.788352 6.252164 7.487608 39 H 8.782177 6.970309 9.663043 8.043104 9.335713 40 H 11.150584 10.206537 12.381128 11.534254 12.557965 41 H 11.193357 9.448703 12.122117 10.523916 11.818884 42 H 9.268783 8.446068 10.381128 9.651208 10.555554 43 H 2.929757 4.299343 4.258231 5.300096 5.283161 44 H 9.811756 8.161044 10.523046 8.996752 10.151550 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276930 3.312131 0.000000 34 H 9.878805 2.593863 1.778320 0.000000 35 H 8.297147 3.058463 4.282395 4.730455 0.000000 36 H 10.023445 2.492838 4.743554 4.531048 1.775912 37 H 9.105263 2.474573 4.897820 4.856647 1.774434 38 H 8.654474 4.034883 2.571812 3.478965 3.480639 39 H 10.486101 4.305557 4.508530 4.617704 3.518798 40 H 13.917337 4.512081 6.141395 4.678340 6.463626 41 H 12.964233 5.796002 6.571739 6.158346 5.545968 42 H 11.835637 4.756167 3.632458 2.540781 6.741894 43 H 6.623129 5.156665 4.671508 5.291643 5.938288 44 H 11.136673 6.907495 4.774630 5.187816 7.120305 45 H 4.583693 6.828587 6.010791 7.074272 6.644141 46 H 4.597578 5.588914 4.280110 5.824709 3.959200 47 H 2.675652 8.947835 7.744616 9.086299 8.163095 48 H 2.675796 8.059332 6.514320 8.172745 6.186837 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815210 0.000000 39 H 3.149863 4.689401 2.394784 0.000000 40 H 4.973078 6.181355 6.023020 4.948314 0.000000 41 H 4.518745 6.285505 4.734765 2.494156 4.297952 42 H 6.246241 7.042840 4.522382 5.255255 4.317009 43 H 6.830491 5.623946 6.644446 8.318931 9.355300 44 H 7.183234 8.308086 3.709126 4.560086 6.823421 45 H 7.949790 6.655606 7.499296 9.293987 11.201527 46 H 5.630162 5.099377 4.217371 5.943329 9.439495 47 H 9.706575 8.493245 8.834703 10.723935 13.291031 48 H 7.930860 7.348461 6.307353 8.008314 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043214 0.000000 43 H 10.463365 7.604957 0.000000 44 H 5.541773 4.166383 9.360446 0.000000 45 H 11.636927 9.362818 2.295614 10.334207 0.000000 46 H 8.425464 7.825544 4.765762 7.322171 4.294797 47 H 13.175190 11.234754 4.715174 11.495846 2.455001 48 H 10.459450 10.012095 6.316025 8.902787 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833684 0.0627303 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 3103.0271074494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849873617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2.89D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000454 -0.000003419 -0.000002267 2 9 0.000000353 -0.000002171 -0.000000554 3 9 -0.000000444 0.000002010 0.000000418 4 8 -0.000000083 0.000001777 0.000000607 5 7 0.000000157 -0.000001045 0.000002862 6 7 0.000000155 -0.000000241 -0.000001478 7 7 0.000000015 0.000000569 0.000004122 8 7 0.000000192 -0.000000589 0.000005503 9 7 -0.000000502 0.000001926 -0.000000377 10 6 -0.000000270 0.000000270 0.000000337 11 6 -0.000000023 -0.000000185 -0.000001711 12 6 0.000000338 -0.000001340 0.000001364 13 6 -0.000000166 0.000000659 0.000000196 14 6 -0.000000217 0.000001086 -0.000002995 15 6 0.000000298 -0.000001420 -0.000001742 16 6 0.000000232 -0.000000586 0.000000178 17 6 -0.000000344 0.000002260 0.000000516 18 6 0.000000229 -0.000001640 -0.000001902 19 6 -0.000000035 -0.000000177 -0.000000058 20 6 -0.000000527 0.000002832 0.000000629 21 6 0.000000524 -0.000001657 0.000004162 22 6 0.000000478 -0.000003048 -0.000002124 23 6 -0.000000116 0.000001481 0.000000342 24 6 0.000000077 -0.000000827 -0.000001559 25 6 0.000000009 0.000000351 0.000005319 26 6 0.000000123 -0.000001734 -0.000002012 27 6 -0.000000238 0.000000792 -0.000000615 28 6 0.000000102 -0.000001201 -0.000001460 29 6 -0.000000541 0.000001606 -0.000000609 30 6 -0.000000268 0.000000576 -0.000000849 31 6 0.000000377 0.000001437 -0.000001042 32 1 0.000000164 -0.000001349 -0.000002106 33 1 0.000000309 -0.000001475 0.000001575 34 1 0.000000442 -0.000002525 0.000001034 35 1 -0.000000399 0.000002113 -0.000002648 36 1 -0.000000335 0.000001693 -0.000002946 37 1 -0.000000187 0.000000684 -0.000004309 38 1 -0.000000275 0.000001736 0.000001905 39 1 -0.000000610 0.000003293 0.000000774 40 1 0.000000187 -0.000001126 -0.000000196 41 1 -0.000000682 0.000004136 0.000000911 42 1 0.000000486 -0.000002771 0.000003652 43 1 0.000000642 -0.000004171 -0.000002212 44 1 -0.000000187 0.000001577 0.000006361 45 1 0.000000492 -0.000002984 -0.000002562 46 1 -0.000000254 0.000001654 -0.000000399 47 1 0.000000329 -0.000001780 -0.000002061 48 1 -0.000000462 0.000002943 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000861 RMS 0.000000116 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 6.18D-11 DEPred=-2.03D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.36067757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41677 0.58323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.164557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702653 2.596026 2 9 0 -3.549729 -0.996907 1.767340 3 9 0 -6.992081 -0.956220 -1.397994 4 8 0 -0.814857 0.235571 -1.266445 5 7 0 -2.117974 2.018920 0.700382 6 7 0 1.555442 -1.053189 0.250009 7 7 0 -1.848150 2.725540 -0.421970 8 7 0 -3.657528 3.572044 0.623945 9 7 0 8.632048 0.992324 -1.669860 10 6 0 -1.513915 -0.222750 -0.135148 11 6 0 -0.878893 -1.581473 0.288214 12 6 0 -1.366021 0.817226 1.003248 13 6 0 -2.998720 -0.432979 -0.467660 14 6 0 -0.818779 -2.562075 -0.887478 15 6 0 0.489166 -1.409268 0.897564 16 6 0 -3.943085 -0.804511 0.487845 17 6 0 -3.470901 -0.248778 -1.767162 18 6 0 2.658559 -0.984806 1.075106 19 6 0 -5.286273 -0.986567 0.209006 20 6 0 -4.810143 -0.420912 -2.100091 21 6 0 -3.202384 2.529644 1.300633 22 6 0 2.416980 -1.301293 2.383377 23 6 0 -5.695612 -0.786894 -1.100006 24 6 0 3.953513 -0.574082 0.498798 25 6 0 -2.798439 3.644434 -0.421838 26 6 0 5.151763 -0.726385 1.207593 27 6 0 3.989650 -0.016936 -0.785329 28 6 0 6.357024 -0.323160 0.655836 29 6 0 5.189551 0.387789 -1.348584 30 6 0 6.378872 0.237097 -0.626854 31 6 0 7.624952 0.654499 -1.203857 32 1 0 -1.530688 -1.998300 1.060830 33 1 0 -0.311701 1.081031 1.105837 34 1 0 -1.733431 0.429176 1.952119 35 1 0 -0.159706 -2.178745 -1.667181 36 1 0 -1.814763 -2.714503 -1.309950 37 1 0 -0.436486 -3.527483 -0.547844 38 1 0 -1.011847 1.182569 -1.366752 39 1 0 -2.757883 0.030813 -2.532852 40 1 0 -5.983272 -1.271786 0.986511 41 1 0 -5.164129 -0.275491 -3.113342 42 1 0 -3.611512 2.120438 2.212923 43 1 0 3.101842 -1.308162 3.218275 44 1 0 -2.866339 4.390487 -1.200336 45 1 0 5.152436 -1.174278 2.195039 46 1 0 3.063223 0.096809 -1.335515 47 1 0 7.280171 -0.445852 1.210572 48 1 0 5.209092 0.820846 -2.342205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600393 4.266424 6.292516 0.000000 5 N 5.073560 3.504787 6.083712 2.957507 0.000000 6 N 2.560131 5.326183 8.705484 3.094972 4.809851 7 N 5.960953 4.641665 6.400625 2.825026 1.353436 8 N 7.158817 4.711081 5.976007 4.773511 2.188211 9 N 9.348241 12.812769 15.747511 9.485749 11.055989 10 C 3.851199 2.891939 5.669484 1.406618 2.467403 11 C 2.834612 3.108520 6.372229 2.392219 3.829887 12 C 3.662999 2.939982 6.368957 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855144 14 C 3.920971 4.117754 6.399145 2.823200 5.019434 15 C 1.745161 4.152013 7.838615 3.014782 4.311441 16 C 5.233940 1.352351 3.588283 3.734315 3.368674 17 C 6.250864 3.613670 3.610466 2.745884 3.614089 18 C 2.534430 6.246772 9.962524 4.363118 5.654914 19 C 6.542091 2.333259 2.343746 4.864580 4.394602 20 C 7.399414 4.108216 2.353794 4.133793 4.587287 21 C 5.942316 3.574217 5.813401 4.189623 1.340555 22 C 1.715645 6.006144 10.146343 5.111548 5.867034 23 C 7.497144 3.587561 1.341007 4.989479 4.890142 24 C 3.981740 7.621457 11.115299 5.148687 6.605092 25 C 7.097853 5.186423 6.301232 4.033398 2.089188 26 C 4.705954 8.723672 12.422353 6.530450 7.787364 27 C 4.968838 8.019893 11.038841 4.835134 6.607201 28 C 6.079920 9.991653 13.521005 7.446021 8.792776 29 C 6.287145 9.380905 12.255650 6.006900 7.762652 30 C 6.759631 10.287470 13.446228 7.222107 8.782530 31 C 8.190713 11.680267 14.706793 8.450432 10.020598 32 H 2.775463 2.361879 6.079355 3.304361 4.075891 33 H 3.335204 3.903874 7.419368 2.568207 2.075247 34 H 3.345035 2.316634 6.387172 3.352672 2.059612 35 H 4.387728 4.968393 6.946105 2.533523 5.201976 36 H 4.787802 3.928098 5.468448 3.115227 5.151568 37 H 3.827743 4.632081 7.092952 3.849692 5.928579 38 H 5.213119 4.584047 6.351266 0.972456 2.489185 39 H 6.457845 4.491645 4.493392 2.328317 3.849137 40 H 6.948551 2.570484 2.608283 5.836132 5.084402 41 H 8.352200 5.191126 2.597541 4.752723 5.393318 42 H 5.821962 3.149635 5.825185 4.845616 2.128084 43 H 2.452567 6.815093 11.105003 6.151127 6.682495 44 H 8.044102 6.188549 6.756336 4.634250 3.130033 45 H 4.439711 8.714474 12.666757 7.041174 8.080184 46 H 4.897770 7.386139 10.110485 3.881177 5.889328 47 H 6.780734 10.858194 14.517653 8.492905 9.729363 48 H 7.108155 9.844263 12.366006 6.147176 8.023628 6 7 8 9 10 6 N 0.000000 7 N 5.129793 0.000000 8 N 6.979088 2.254852 0.000000 9 N 7.612383 10.695598 12.765194 0.000000 10 C 3.202956 2.981005 4.423998 10.333069 0.000000 11 C 2.491290 4.471485 5.864492 10.045719 1.558402 12 C 3.549755 2.430094 3.603318 10.350726 1.548989 13 C 4.651892 3.361866 4.203076 11.779284 1.536036 14 C 3.034392 5.406956 6.926061 10.127388 2.553754 15 C 1.297330 4.929589 6.487172 8.869377 2.546891 16 C 5.509283 4.204495 4.387973 12.884808 2.574380 17 C 5.475415 3.645467 4.511198 12.166806 2.548321 18 C 1.379249 6.026469 7.801371 6.864871 4.410780 19 C 6.842162 5.098878 4.858593 14.183293 3.864265 20 C 6.814940 4.635693 4.969165 13.523122 3.842576 21 C 6.047926 2.199929 1.323503 12.298007 3.533846 22 C 2.314101 6.502052 7.984026 7.766368 4.791467 23 C 7.380463 5.253560 5.111374 14.448951 4.328487 24 C 2.458086 6.737552 8.667985 5.389378 5.515260 25 C 6.440133 1.321899 1.355336 11.800308 4.085010 26 C 3.735947 7.973082 9.819407 4.831777 6.818201 27 C 2.840971 6.460117 8.564237 4.832479 5.545658 28 C 4.873688 8.819360 10.745459 3.509287 7.911221 29 C 4.223585 7.473482 9.607350 3.509909 6.839711 30 C 5.069439 8.597571 10.649681 2.595193 7.921448 31 C 6.470617 9.728321 11.796071 1.159968 9.242868 32 H 3.327891 4.961264 5.978550 10.939913 2.140846 33 H 2.962019 2.720162 4.199039 9.364988 2.164534 34 H 3.988893 3.304957 3.917118 10.994499 2.197698 35 H 2.807886 5.334173 7.110246 9.346155 2.829651 36 H 4.068380 5.512140 6.830549 11.090805 2.771191 37 H 3.275130 6.411625 7.883622 10.194404 3.500348 38 H 3.768753 1.993182 4.083148 9.650533 1.934901 39 H 5.246345 3.541891 4.828567 11.462974 2.713067 40 H 7.577758 5.921289 5.385465 15.026312 4.725859 41 H 7.554441 5.219712 5.571418 13.929303 4.711315 42 H 6.373566 3.227732 2.152703 12.893928 3.924777 43 H 3.356631 7.350140 8.731326 7.731059 5.807649 44 H 7.161651 2.101098 2.150310 11.999203 4.923985 45 H 4.090987 8.430037 10.129727 5.633764 7.125687 46 H 2.471798 5.645030 7.815704 5.650269 4.742699 47 H 5.836443 9.800467 11.667085 3.491821 8.899252 48 H 4.856000 7.557766 9.745978 3.492575 7.152553 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075946 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167459 3.088192 1.393861 3.839509 4.492043 17 C 3.566392 3.638963 1.394844 3.627525 4.912192 18 C 3.672706 4.410184 5.889775 4.293179 2.217646 19 C 4.448055 4.387809 2.448925 4.862408 5.831679 20 C 4.744010 4.798507 2.438489 4.688923 6.168100 21 C 4.829585 2.528447 3.456223 6.032828 5.413412 22 C 3.915481 4.550162 6.181601 4.770555 2.436343 23 C 5.075361 5.073681 2.792551 5.194221 6.529097 24 C 4.940782 5.521562 7.020505 5.352443 3.585841 25 C 5.612391 3.475025 4.082586 6.531204 6.171634 26 C 6.159971 6.701194 8.326040 6.588357 4.722527 27 C 5.225225 5.707718 7.007947 5.441430 4.126028 28 C 7.353706 7.814512 9.423601 7.673767 5.972422 29 C 6.586586 6.977898 8.276320 6.709273 5.510737 30 C 7.537884 7.935814 9.402850 7.727190 6.302620 31 C 8.918589 9.259341 10.704533 9.041186 7.719751 32 H 1.093397 2.820925 2.634697 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183617 2.624186 34 H 2.746184 1.089004 2.863494 4.224628 3.071139 35 H 2.167379 4.190731 3.542111 1.090530 2.755186 36 H 2.171114 4.245628 2.704913 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780124 3.754702 39 H 3.753462 3.880686 2.130287 3.631865 4.938108 40 H 5.161222 5.067865 3.424289 5.643463 6.474508 41 H 5.624893 5.706660 3.422489 5.391197 7.023714 42 H 4.987570 2.864246 3.752462 6.271983 5.568172 43 H 4.950375 5.420832 7.181151 5.813844 3.495998 44 H 6.467614 4.458131 4.880591 7.254551 7.021236 45 H 6.338668 6.919302 8.607023 6.861727 4.846107 46 H 4.581856 5.060337 6.146625 4.726557 3.725679 47 H 8.289192 8.740422 10.415000 8.629786 6.866142 48 H 7.053637 7.377274 8.512002 7.063682 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630165 6.796359 0.000000 19 C 1.383853 2.783011 7.991901 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510820 4.147661 6.837608 4.230601 4.780752 22 C 6.655093 7.280241 1.367515 8.010434 8.550314 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899967 7.769319 1.475714 9.253528 9.142174 25 C 4.683038 4.173631 7.310919 5.294663 4.836375 26 C 9.123618 9.133871 2.510060 10.488922 10.501127 27 C 8.072765 7.528450 2.483907 9.379320 8.906635 28 C 10.312719 10.122478 3.780504 11.670739 11.502622 29 C 9.391437 8.693898 3.763537 10.679787 10.060450 30 C 10.434093 9.927457 4.269713 11.758896 11.304754 31 C 11.781768 11.146801 5.704915 13.091563 12.513646 32 H 2.751927 3.850038 4.310123 3.981662 4.820207 33 H 4.138131 4.472478 3.618159 5.461285 5.724490 34 H 2.923808 4.160705 4.696602 4.203030 5.158411 35 H 4.565809 3.833899 4.109530 5.587760 4.990386 36 H 3.377852 3.005267 5.356393 4.164657 3.854501 37 H 4.558889 4.630801 4.321860 5.527162 5.584723 38 H 3.997520 2.873330 4.912440 5.045679 4.187599 39 H 3.350683 1.082981 6.586856 3.865955 2.145486 40 H 2.151598 3.865393 8.647048 1.082437 3.409887 41 H 3.839187 2.163316 8.901723 3.399786 1.083112 42 H 3.411914 4.634008 7.088790 4.058816 5.147549 43 H 7.572313 8.317321 2.212292 8.917377 9.574536 44 H 5.567526 4.712702 8.037158 6.062593 5.266640 45 H 9.261736 9.535068 2.740360 10.627616 10.875141 46 H 7.295572 6.557478 2.672964 8.559985 7.927326 47 H 11.252220 11.157566 4.654903 12.617885 12.535422 48 H 9.716651 8.764533 4.630724 10.951169 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793608 8.843795 0.000000 24 C 7.841104 2.537992 9.782999 0.000000 25 C 2.091132 7.715571 5.337620 8.014506 0.000000 26 C 8.966725 3.031835 11.090276 1.400496 9.217636 27 C 7.909593 3.763451 9.720913 1.400251 7.721134 28 C 9.996827 4.411925 12.188686 2.421671 10.036219 29 C 9.057068 4.946481 10.951185 2.421943 8.675978 30 C 10.038499 5.208139 12.127061 2.794185 9.791579 31 C 11.270309 6.619391 13.398725 4.229411 10.871907 32 H 4.832635 4.221260 4.845958 5.693921 5.970423 33 H 3.239209 3.840999 6.110759 4.615186 3.884417 34 H 2.644659 4.517347 5.147151 5.954830 4.136157 35 H 6.343086 4.880190 5.736305 4.917822 6.513310 36 H 6.020109 5.791846 4.338287 6.412954 6.495570 37 H 6.910561 4.657279 5.956015 5.393526 7.551893 38 H 3.705133 5.655961 5.087985 5.587567 3.185208 39 H 4.597537 7.261062 3.369265 7.389156 4.185246 40 H 4.720474 8.515653 2.161347 9.973181 6.024601 41 H 5.585732 9.420160 2.144185 9.811631 5.310979 42 H 1.080328 6.933975 4.875607 8.211471 3.150494 43 H 7.625574 1.079879 9.813994 2.942749 8.520091 44 H 3.135364 8.552942 5.900858 8.604904 1.080400 45 H 9.182703 2.744872 11.344053 2.162148 9.658387 46 H 7.219819 4.025230 8.806451 2.146489 6.912274 47 H 10.897048 5.075221 13.184310 3.404368 10.998799 48 H 9.324333 5.884767 11.092360 3.404938 8.705229 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804003 6.148840 8.073792 7.527304 8.390853 33 H 5.755567 4.825315 6.829799 6.063707 6.962630 34 H 7.021079 6.359740 8.228112 7.669683 8.514544 35 H 6.211713 4.761117 7.162916 5.941646 7.047807 36 H 7.669624 6.422095 8.738475 7.660687 8.735801 37 H 6.492784 5.654292 7.607122 6.900930 7.786361 38 H 6.947046 5.176083 7.788347 6.252148 7.487597 39 H 8.782185 6.970316 9.663051 8.043111 9.335720 40 H 11.150576 10.206529 12.381120 11.534246 12.557957 41 H 11.193365 9.448712 12.122126 10.523926 11.818894 42 H 9.268769 8.446037 10.381107 9.651172 10.555523 43 H 2.929759 4.299339 4.258231 5.300093 5.283159 44 H 9.811751 8.161016 10.523035 8.996718 10.151525 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276901 3.312134 0.000000 34 H 9.878780 2.593866 1.778320 0.000000 35 H 8.297159 3.058463 4.282391 4.730454 0.000000 36 H 10.023456 2.492838 4.743553 4.531051 1.775913 37 H 9.105279 2.474573 4.897819 4.856648 1.774434 38 H 8.654462 4.034882 2.571811 3.478963 3.480637 39 H 10.486109 4.305561 4.508527 4.617700 3.518814 40 H 13.917329 4.512078 6.141392 4.678335 6.463635 41 H 12.964244 5.796005 6.571734 6.158339 5.545990 42 H 11.835602 4.756170 3.632458 2.540781 6.741894 43 H 6.623128 5.156665 4.671500 5.291632 5.938290 44 H 11.136643 6.907491 4.774632 5.187816 7.120296 45 H 4.583694 6.828586 6.010788 7.074266 6.644136 46 H 4.597578 5.588915 4.280071 5.824680 3.959220 47 H 2.675652 8.947835 7.744602 9.086286 8.163097 48 H 2.675797 8.059334 6.514280 8.172713 6.186856 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815209 0.000000 39 H 3.149876 4.689414 2.394780 0.000000 40 H 4.973090 6.181363 6.023019 4.948314 0.000000 41 H 4.518766 6.285526 4.734761 2.494156 4.297952 42 H 6.246245 7.042842 4.522380 5.255244 4.317003 43 H 6.830493 5.623950 6.644446 8.318936 9.355287 44 H 7.183224 8.308079 3.709120 4.560057 6.823408 45 H 7.949787 6.655602 7.499298 9.293995 11.201520 46 H 5.630176 5.099400 4.217351 5.943336 9.439487 47 H 9.706577 8.493249 8.834700 10.723943 13.291023 48 H 7.930875 7.348485 6.307332 8.008319 11.862903 41 42 43 44 45 41 H 0.000000 42 H 6.043194 0.000000 43 H 10.463368 7.604943 0.000000 44 H 5.541731 4.166382 9.360444 0.000000 45 H 11.636935 9.362812 2.295621 10.334212 0.000000 46 H 8.425473 7.825507 4.765757 7.322134 4.294797 47 H 13.175199 11.234736 4.715176 11.495839 2.455002 48 H 10.459461 10.012051 6.316020 8.902740 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627305 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 3103.0284088306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9862887011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2001 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003380 -0.000002222 2 9 0.000000373 -0.000002231 -0.000000342 3 9 -0.000000302 0.000001904 0.000000404 4 8 -0.000000306 0.000001587 0.000000576 5 7 0.000000209 -0.000000815 0.000003336 6 7 -0.000000017 -0.000000415 -0.000001596 7 7 -0.000000031 0.000000542 0.000003966 8 7 0.000000263 -0.000000789 0.000005513 9 7 -0.000000317 0.000001849 -0.000000514 10 6 0.000000011 0.000000169 0.000000094 11 6 0.000000020 -0.000000337 -0.000001718 12 6 0.000000231 -0.000001298 0.000001461 13 6 -0.000000094 0.000000635 0.000000263 14 6 -0.000000244 0.000001126 -0.000003004 15 6 0.000000157 -0.000001183 -0.000001807 16 6 0.000000053 -0.000000521 -0.000000161 17 6 -0.000000384 0.000002320 0.000000553 18 6 0.000000211 -0.000001401 -0.000001652 19 6 0.000000025 -0.000000175 -0.000000011 20 6 -0.000000448 0.000002776 0.000000616 21 6 0.000000303 -0.000001640 0.000003990 22 6 0.000000495 -0.000003229 -0.000002100 23 6 -0.000000265 0.000001535 0.000000404 24 6 0.000000114 -0.000000765 -0.000001473 25 6 0.000000005 0.000000691 0.000005417 26 6 0.000000268 -0.000001677 -0.000001932 27 6 -0.000000137 0.000000867 -0.000000817 28 6 0.000000147 -0.000000995 -0.000001737 29 6 -0.000000211 0.000001534 -0.000000530 30 6 -0.000000139 0.000000588 -0.000000959 31 6 -0.000000300 0.000001344 -0.000000677 32 1 0.000000199 -0.000001345 -0.000002113 33 1 0.000000279 -0.000001438 0.000001567 34 1 0.000000452 -0.000002488 0.000001055 35 1 -0.000000419 0.000002106 -0.000002640 36 1 -0.000000357 0.000001694 -0.000002983 37 1 -0.000000206 0.000000674 -0.000004316 38 1 -0.000000243 0.000001725 0.000001865 39 1 -0.000000530 0.000003287 0.000000753 40 1 0.000000195 -0.000001148 -0.000000216 41 1 -0.000000674 0.000004081 0.000000884 42 1 0.000000573 -0.000002778 0.000003602 43 1 0.000000675 -0.000004264 -0.000002245 44 1 -0.000000127 0.000001585 0.000006386 45 1 0.000000452 -0.000002957 -0.000002497 46 1 -0.000000286 0.000001596 -0.000000436 47 1 0.000000248 -0.000001764 -0.000002045 48 1 -0.000000483 0.000002816 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001754 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 0.000000047 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.27D-11 DEPred=-3.16D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.57184000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65737 0.34263 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 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 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0.00000 0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 0.00000 0.00290 D80 -3.13715 -0.00000 -0.00000 0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D85 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D86 -3.12329 -0.00000 -0.00000 0.00000 -0.00000 -3.12330 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92646 -0.00000 -0.00000 -0.00000 -0.00000 -2.92647 D90 0.21677 -0.00000 -0.00000 -0.00000 -0.00000 0.21677 D91 0.22986 -0.00000 -0.00001 -0.00000 -0.00001 0.22986 D92 -2.91009 -0.00000 -0.00001 -0.00000 -0.00001 -2.91009 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14071 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13373 0.00000 -0.00000 0.00000 0.00000 3.13373 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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=-4.652800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702652 2.596026 2 9 0 -3.549732 -0.996905 1.767339 3 9 0 -6.992078 -0.956228 -1.398001 4 8 0 -0.814857 0.235575 -1.266442 5 7 0 -2.117976 2.018921 0.700386 6 7 0 1.555441 -1.053186 0.250009 7 7 0 -1.848152 2.725543 -0.421964 8 7 0 -3.657530 3.572046 0.623951 9 7 0 8.632049 0.992314 -1.669866 10 6 0 -1.513916 -0.222747 -0.135146 11 6 0 -0.878893 -1.581470 0.288215 12 6 0 -1.366023 0.817227 1.003250 13 6 0 -2.998720 -0.432978 -0.467660 14 6 0 -0.818779 -2.562072 -0.887477 15 6 0 0.489166 -1.409265 0.897565 16 6 0 -3.943086 -0.804511 0.487843 17 6 0 -3.470899 -0.248779 -1.767163 18 6 0 2.658559 -0.984804 1.075106 19 6 0 -5.286274 -0.986570 0.209002 20 6 0 -4.810140 -0.420916 -2.100095 21 6 0 -3.202387 2.529644 1.300637 22 6 0 2.416981 -1.301292 2.383377 23 6 0 -5.695610 -0.786899 -1.100011 24 6 0 3.953513 -0.574081 0.498798 25 6 0 -2.798441 3.644437 -0.421831 26 6 0 5.151763 -0.726380 1.207594 27 6 0 3.989651 -0.016940 -0.785332 28 6 0 6.357024 -0.323158 0.655836 29 6 0 5.189552 0.387782 -1.348588 30 6 0 6.378873 0.237093 -0.626856 31 6 0 7.624954 0.654492 -1.203861 32 1 0 -1.530688 -1.998298 1.060830 33 1 0 -0.311704 1.081032 1.105841 34 1 0 -1.733434 0.429176 1.952121 35 1 0 -0.159706 -2.178742 -1.667180 36 1 0 -1.814763 -2.714500 -1.309949 37 1 0 -0.436485 -3.527480 -0.547844 38 1 0 -1.011847 1.182573 -1.366748 39 1 0 -2.757880 0.030812 -2.532852 40 1 0 -5.983273 -1.271789 0.986506 41 1 0 -5.164124 -0.275497 -3.113347 42 1 0 -3.611515 2.120436 2.212926 43 1 0 3.101843 -1.308163 3.218275 44 1 0 -2.866340 4.390492 -1.200328 45 1 0 5.152436 -1.174268 2.195042 46 1 0 3.063224 0.096802 -1.335519 47 1 0 7.280171 -0.445847 1.210573 48 1 0 5.209093 0.820834 -2.342211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600393 4.266424 6.292516 0.000000 5 N 5.073560 3.504786 6.083717 2.957508 0.000000 6 N 2.560131 5.326185 8.705483 3.094971 4.809852 7 N 5.960953 4.641664 6.400630 2.825027 1.353436 8 N 7.158817 4.711079 5.976015 4.773512 2.188211 9 N 9.348241 12.812773 15.747510 9.485749 11.055996 10 C 3.851199 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108521 6.372228 2.392219 3.829887 12 C 3.663000 2.939982 6.368960 2.406991 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855145 14 C 3.920971 4.117754 6.399140 2.823201 5.019435 15 C 1.745161 4.152016 7.838614 3.014781 4.311442 16 C 5.233942 1.352351 3.588283 3.734315 3.368675 17 C 6.250864 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246776 9.962523 4.363117 5.654915 19 C 6.542093 2.333259 2.343746 4.864580 4.394604 20 C 7.399414 4.108216 2.353794 4.133793 4.587292 21 C 5.942317 3.574215 5.813407 4.189624 1.340555 22 C 1.715645 6.006148 10.146343 5.111547 5.867036 23 C 7.497145 3.587561 1.341007 4.989479 4.890145 24 C 3.981740 7.621460 11.115298 5.148686 6.605095 25 C 7.097853 5.186421 6.301240 4.033399 2.089188 26 C 4.705954 8.723675 12.422352 6.530450 7.787365 27 C 4.968838 8.019897 11.038840 4.835135 6.607208 28 C 6.079920 9.991656 13.521004 7.446020 8.792778 29 C 6.287146 9.380908 12.255648 6.006900 7.762659 30 C 6.759631 10.287474 13.446227 7.222107 8.782535 31 C 8.190714 11.680271 14.706791 8.450433 10.020604 32 H 2.775463 2.361881 6.079354 3.304361 4.075890 33 H 3.335203 3.903874 7.419370 2.568207 2.075247 34 H 3.345035 2.316633 6.387175 3.352672 2.059612 35 H 4.387728 4.968393 6.946100 2.533524 5.201977 36 H 4.787802 3.928097 5.468442 3.115229 5.151569 37 H 3.827743 4.632082 7.092947 3.849693 5.928580 38 H 5.213119 4.584047 6.351268 0.972456 2.489185 39 H 6.457844 4.491645 4.493392 2.328317 3.849141 40 H 6.948553 2.570483 2.608283 5.836132 5.084403 41 H 8.352199 5.191126 2.597541 4.752723 5.393323 42 H 5.821963 3.149632 5.825191 4.845616 2.128084 43 H 2.452567 6.815097 11.105004 6.151127 6.682497 44 H 8.044102 6.188548 6.756345 4.634251 3.130033 45 H 4.439711 8.714477 12.666756 7.041173 8.080182 46 H 4.897771 7.386143 10.110483 3.881178 5.889336 47 H 6.780734 10.858197 14.517652 8.492904 9.729365 48 H 7.108155 9.844267 12.366004 6.147177 8.023637 6 7 8 9 10 6 N 0.000000 7 N 5.129794 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612383 10.695604 12.765202 0.000000 10 C 3.202956 2.981006 4.423999 10.333070 0.000000 11 C 2.491290 4.471485 5.864493 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350732 1.548989 13 C 4.651892 3.361867 4.203078 11.779285 1.536036 14 C 3.034392 5.406957 6.926062 10.127386 2.553754 15 C 1.297330 4.929589 6.487173 8.869377 2.546891 16 C 5.509284 4.204495 4.387974 12.884809 2.574380 17 C 5.475413 3.645471 4.511204 12.166804 2.548321 18 C 1.379249 6.026470 7.801372 6.864871 4.410781 19 C 6.842162 5.098881 4.858597 14.183294 3.864265 20 C 6.814938 4.635699 4.969173 13.523120 3.842576 21 C 6.047928 2.199929 1.323503 12.298014 3.533846 22 C 2.314101 6.502053 7.984027 7.766368 4.791468 23 C 7.380462 5.253564 5.111381 14.448950 4.328487 24 C 2.458086 6.737554 8.667988 5.389378 5.515261 25 C 6.440134 1.321899 1.355336 11.800315 4.085011 26 C 3.735947 7.973082 9.819407 4.831777 6.818202 27 C 2.840970 6.460123 8.564244 4.832479 5.545660 28 C 4.873688 8.819362 10.745461 3.509287 7.911222 29 C 4.223584 7.473489 9.607358 3.509909 6.839713 30 C 5.069439 8.597575 10.649687 2.595194 7.921449 31 C 6.470617 9.728326 11.796078 1.159968 9.242869 32 H 3.327891 4.961264 5.978550 10.939912 2.140846 33 H 2.962021 2.720161 4.199038 9.364995 2.164533 34 H 3.988895 3.304957 3.917118 10.994505 2.197698 35 H 2.807886 5.334175 7.110247 9.346152 2.829651 36 H 4.068380 5.512141 6.830550 11.090802 2.771191 37 H 3.275129 6.411626 7.883622 10.194400 3.500348 38 H 3.768753 1.993183 4.083149 9.650535 1.934901 39 H 5.246343 3.541896 4.828573 11.462971 2.713067 40 H 7.577759 5.921290 5.385467 15.026314 4.725859 41 H 7.554438 5.219718 5.571428 13.929299 4.711315 42 H 6.373567 3.227732 2.152703 12.893936 3.924777 43 H 3.356631 7.350141 8.731328 7.731060 5.807650 44 H 7.161652 2.101098 2.150310 11.999209 4.923986 45 H 4.090988 8.430034 10.129725 5.633764 7.125687 46 H 2.471797 5.645040 7.815714 5.650269 4.742701 47 H 5.836443 9.800467 11.667086 3.491821 8.899252 48 H 4.855999 7.557775 9.745989 3.492575 7.152556 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839509 4.492044 17 C 3.566390 3.638965 1.394844 3.627522 4.912191 18 C 3.672706 4.410186 5.889775 4.293179 2.217646 19 C 4.448054 4.387810 2.448925 4.862405 5.831680 20 C 4.744008 4.798509 2.438489 4.688918 6.168098 21 C 4.829585 2.528447 3.456224 6.032828 5.413413 22 C 3.915481 4.550164 6.181602 4.770555 2.436343 23 C 5.075360 5.073683 2.792551 5.194218 6.529096 24 C 4.940782 5.521564 7.020506 5.352442 3.585841 25 C 5.612392 3.475025 4.082589 6.531206 6.171635 26 C 6.159972 6.701195 8.326040 6.588358 4.722528 27 C 5.225224 5.707723 7.007948 5.441427 4.126028 28 C 7.353706 7.814514 9.423601 7.673767 5.972422 29 C 6.586585 6.977903 8.276321 6.709270 5.510737 30 C 7.537884 7.935819 9.402850 7.727189 6.302620 31 C 8.918588 9.259346 10.704533 9.041184 7.719751 32 H 1.093397 2.820924 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863494 4.224627 3.071140 35 H 2.167379 4.190732 3.542110 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424007 2.714043 3.780125 3.754701 39 H 3.753460 3.880688 2.130287 3.631862 4.938106 40 H 5.161222 5.067866 3.424289 5.643460 6.474509 41 H 5.624891 5.706662 3.422489 5.391192 7.023712 42 H 4.987569 2.864246 3.752463 6.271982 5.568173 43 H 4.950375 5.420834 7.181152 5.813843 3.495998 44 H 6.467615 4.458131 4.880593 7.254553 7.021236 45 H 6.338669 6.919301 8.607023 6.861729 4.846108 46 H 4.581855 5.060344 6.146626 4.726553 3.725679 47 H 8.289192 8.740423 10.415000 8.629786 6.866142 48 H 7.053636 7.377281 8.512003 7.063678 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630166 6.796358 0.000000 19 C 1.383853 2.783011 7.991902 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510820 4.147666 6.837610 4.230604 4.780758 22 C 6.655095 7.280240 1.367515 8.010436 8.550313 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899968 7.769317 1.475714 9.253528 9.142173 25 C 4.683040 4.173638 7.310920 5.294666 4.836383 26 C 9.123619 9.133870 2.510061 10.488923 10.501125 27 C 8.072766 7.528449 2.483907 9.379320 8.906633 28 C 10.312720 10.122476 3.780504 11.670739 11.502620 29 C 9.391439 8.693896 3.763537 10.679787 10.060447 30 C 10.434095 9.927456 4.269713 11.758897 11.304752 31 C 11.781770 11.146800 5.704915 13.091564 12.513644 32 H 2.751928 3.850037 4.310123 3.981662 4.820206 33 H 4.138132 4.472479 3.618161 5.461286 5.724491 34 H 2.923809 4.160707 4.696605 4.203031 5.158413 35 H 4.565808 3.833895 4.109530 5.587757 4.990381 36 H 3.377851 3.005264 5.356393 4.164654 3.854496 37 H 4.558888 4.630797 4.321859 5.527159 5.584718 38 H 3.997521 2.873331 4.912439 5.045680 4.187601 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411915 4.634011 7.088793 4.058819 5.147554 43 H 7.572315 8.317321 2.212292 8.917379 9.574536 44 H 5.567527 4.712709 8.037159 6.062597 5.266649 45 H 9.261737 9.535067 2.740360 10.627617 10.875139 46 H 7.295574 6.557477 2.672964 8.559985 7.927324 47 H 11.252221 11.157565 4.654903 12.617886 12.535420 48 H 9.716653 8.764532 4.630725 10.951170 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793613 8.843796 0.000000 24 C 7.841108 2.537992 9.782999 0.000000 25 C 2.091132 7.715572 5.337627 8.014508 0.000000 26 C 8.966726 3.031835 11.090276 1.400496 9.217636 27 C 7.909600 3.763451 9.720912 1.400251 7.721140 28 C 9.996829 4.411925 12.188685 2.421671 10.036220 29 C 9.057076 4.946482 10.951184 2.421943 8.675985 30 C 10.038504 5.208140 12.127060 2.794185 9.791584 31 C 11.270316 6.619392 13.398724 4.229411 10.871913 32 H 4.832634 4.221260 4.845957 5.693921 5.970423 33 H 3.239209 3.841001 6.110761 4.615190 3.884416 34 H 2.644659 4.517349 5.147154 5.954833 4.136157 35 H 6.343087 4.880189 5.736301 4.917821 6.513312 36 H 6.020109 5.791845 4.338282 6.412953 6.495572 37 H 6.910561 4.657278 5.956011 5.393525 7.551895 38 H 3.705133 5.655960 5.087986 5.587567 3.185210 39 H 4.597542 7.261060 3.369265 7.389154 4.185253 40 H 4.720476 8.515655 2.161347 9.973183 6.024604 41 H 5.585739 9.420158 2.144185 9.811629 5.310989 42 H 1.080328 6.933977 4.875612 8.211474 3.150495 43 H 7.625577 1.079879 9.813995 2.942749 8.520093 44 H 3.135364 8.552942 5.900865 8.604906 1.080400 45 H 9.182701 2.744871 11.344053 2.162148 9.658384 46 H 7.219829 4.025230 8.806450 2.146489 6.912283 47 H 10.897049 5.075221 13.184309 3.404368 10.998799 48 H 9.324343 5.884767 11.092359 3.404938 8.705240 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804004 6.148840 8.073792 7.527304 8.390853 33 H 5.755568 4.825322 6.829801 6.063715 6.962635 34 H 7.021080 6.359745 8.228114 7.669689 8.514549 35 H 6.211713 4.761113 7.162916 5.941642 7.047804 36 H 7.669624 6.422092 8.738475 7.660684 8.735800 37 H 6.492784 5.654288 7.607122 6.900925 7.786358 38 H 6.947045 5.176085 7.788347 6.252150 7.487598 39 H 8.782182 6.970314 9.663048 8.043108 9.335718 40 H 11.150578 10.206530 12.381122 11.534247 12.557958 41 H 11.193362 9.448709 12.122123 10.523922 11.818891 42 H 9.268770 8.446043 10.381111 9.651179 10.555529 43 H 2.929758 4.299341 4.258231 5.300094 5.283160 44 H 9.811750 8.161022 10.523036 8.996726 10.151530 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276907 3.312133 0.000000 34 H 9.878785 2.593865 1.778320 0.000000 35 H 8.297156 3.058463 4.282392 4.730454 0.000000 36 H 10.023453 2.492838 4.743553 4.531050 1.775913 37 H 9.105276 2.474573 4.897819 4.856648 1.774434 38 H 8.654463 4.034882 2.571811 3.478963 3.480638 39 H 10.486106 4.305560 4.508529 4.617702 3.518810 40 H 13.917331 4.512079 6.141393 4.678336 6.463633 41 H 12.964240 5.796004 6.571735 6.158341 5.545984 42 H 11.835610 4.756168 3.632458 2.540781 6.741894 43 H 6.623129 5.156665 4.671502 5.291634 5.938290 44 H 11.136649 6.907492 4.774631 5.187816 7.120299 45 H 4.583694 6.828587 6.010787 7.074266 6.644139 46 H 4.597578 5.588914 4.280080 5.824686 3.959214 47 H 2.675652 8.947835 7.744604 9.086287 8.163097 48 H 2.675797 8.059333 6.514289 8.172720 6.186851 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815210 0.000000 39 H 3.149873 4.689410 2.394782 0.000000 40 H 4.973087 6.181361 6.023020 4.948314 0.000000 41 H 4.518761 6.285520 4.734763 2.494156 4.297952 42 H 6.246244 7.042842 4.522380 5.255248 4.317005 43 H 6.830492 5.623948 6.644446 8.318935 9.355290 44 H 7.183226 8.308081 3.709122 4.560065 6.823411 45 H 7.949789 6.655605 7.499296 9.293992 11.201522 46 H 5.630172 5.099394 4.217355 5.943333 9.439489 47 H 9.706577 8.493249 8.834699 10.723940 13.291024 48 H 7.930871 7.348479 6.307336 8.008317 11.862904 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463367 7.604946 0.000000 44 H 5.541743 4.166382 9.360445 0.000000 45 H 11.636932 9.362811 2.295619 10.334208 0.000000 46 H 8.425470 7.825516 4.765759 7.322143 4.294797 47 H 13.175196 11.234738 4.715175 11.495838 2.455001 48 H 10.459457 10.012061 6.316022 8.902751 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627304 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 3103.0281237098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9860035904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 888. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3364 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 888. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003384 -0.000002252 2 9 0.000000387 -0.000002228 -0.000000329 3 9 -0.000000323 0.000001961 0.000000420 4 8 -0.000000305 0.000001600 0.000000565 5 7 0.000000148 -0.000000867 0.000003378 6 7 -0.000000003 -0.000000401 -0.000001616 7 7 0.000000055 0.000000533 0.000003894 8 7 0.000000330 -0.000000807 0.000005518 9 7 -0.000000343 0.000001912 -0.000000479 10 6 0.000000029 0.000000154 0.000000103 11 6 0.000000010 -0.000000371 -0.000001723 12 6 0.000000251 -0.000001310 0.000001457 13 6 -0.000000098 0.000000607 0.000000250 14 6 -0.000000252 0.000001130 -0.000002993 15 6 0.000000166 -0.000001188 -0.000001796 16 6 0.000000045 -0.000000563 -0.000000184 17 6 -0.000000374 0.000002325 0.000000568 18 6 0.000000188 -0.000001487 -0.000001675 19 6 0.000000036 -0.000000157 0.000000001 20 6 -0.000000466 0.000002793 0.000000622 21 6 0.000000327 -0.000001551 0.000004000 22 6 0.000000492 -0.000003168 -0.000002044 23 6 -0.000000247 0.000001521 0.000000390 24 6 0.000000132 -0.000000782 -0.000001490 25 6 -0.000000139 0.000000664 0.000005444 26 6 0.000000290 -0.000001737 -0.000001941 27 6 -0.000000156 0.000000900 -0.000000813 28 6 0.000000148 -0.000001035 -0.000001724 29 6 -0.000000233 0.000001593 -0.000000500 30 6 -0.000000155 0.000000607 -0.000000958 31 6 -0.000000241 0.000001303 -0.000000717 32 1 0.000000190 -0.000001360 -0.000002115 33 1 0.000000283 -0.000001437 0.000001569 34 1 0.000000445 -0.000002475 0.000001055 35 1 -0.000000415 0.000002114 -0.000002640 36 1 -0.000000349 0.000001696 -0.000002975 37 1 -0.000000204 0.000000680 -0.000004315 38 1 -0.000000252 0.000001719 0.000001845 39 1 -0.000000526 0.000003294 0.000000757 40 1 0.000000197 -0.000001141 -0.000000216 41 1 -0.000000682 0.000004105 0.000000886 42 1 0.000000577 -0.000002763 0.000003602 43 1 0.000000670 -0.000004241 -0.000002249 44 1 -0.000000127 0.000001558 0.000006373 45 1 0.000000454 -0.000002997 -0.000002521 46 1 -0.000000296 0.000001613 -0.000000425 47 1 0.000000255 -0.000001784 -0.000002055 48 1 -0.000000488 0.000002854 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001757 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 0.000000034 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.59D-11 DEPred=-4.65D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.86207078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90718 -0.00000 0.00000 0.00000 0.00000 1.90718 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 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2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 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-0.00500 D121 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.382319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702665 2.596026 2 9 0 -3.549722 -0.996897 1.767347 3 9 0 -6.992088 -0.956207 -1.397970 4 8 0 -0.814858 0.235552 -1.266456 5 7 0 -2.117962 2.018920 0.700361 6 7 0 1.555439 -1.053193 0.250011 7 7 0 -1.848140 2.725530 -0.421997 8 7 0 -3.657514 3.572046 0.623916 9 7 0 8.632039 0.992359 -1.669842 10 6 0 -1.513914 -0.222758 -0.135153 11 6 0 -0.878894 -1.581480 0.288216 12 6 0 -1.366012 0.817226 1.003234 13 6 0 -2.998721 -0.432984 -0.467658 14 6 0 -0.818782 -2.562089 -0.887470 15 6 0 0.489164 -1.409275 0.897567 16 6 0 -3.943083 -0.804506 0.487853 17 6 0 -3.470906 -0.248787 -1.767159 18 6 0 2.658557 -0.984812 1.075107 19 6 0 -5.286273 -0.986557 0.209021 20 6 0 -4.810151 -0.420915 -2.100081 21 6 0 -3.202370 2.529652 1.300612 22 6 0 2.416981 -1.301303 2.383377 23 6 0 -5.695617 -0.786888 -1.099990 24 6 0 3.953510 -0.574082 0.498801 25 6 0 -2.798428 3.644426 -0.421870 26 6 0 5.151766 -0.726428 1.207577 27 6 0 3.989639 -0.016885 -0.785305 28 6 0 6.357025 -0.323195 0.655824 29 6 0 5.189540 0.387849 -1.348555 30 6 0 6.378866 0.237114 -0.626843 31 6 0 7.624945 0.654525 -1.203842 32 1 0 -1.530690 -1.998302 1.060835 33 1 0 -0.311691 1.081028 1.105819 34 1 0 -1.733421 0.429185 1.952109 35 1 0 -0.159706 -2.178766 -1.667174 36 1 0 -1.814767 -2.714514 -1.309943 37 1 0 -0.436495 -3.527497 -0.547831 38 1 0 -1.011846 1.182549 -1.366770 39 1 0 -2.757889 0.030797 -2.532853 40 1 0 -5.983270 -1.271768 0.986531 41 1 0 -5.164141 -0.275497 -3.113331 42 1 0 -3.611495 2.120454 2.212906 43 1 0 3.101844 -1.308172 3.218275 44 1 0 -2.866329 4.390472 -1.200374 45 1 0 5.152443 -1.174363 2.195004 46 1 0 3.063208 0.096893 -1.335476 47 1 0 7.280177 -0.445921 1.210545 48 1 0 5.209075 0.820946 -2.342159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447533 0.000000 3 F 8.754638 4.676620 0.000000 4 O 4.600401 4.266424 6.292516 0.000000 5 N 5.073570 3.504789 6.083707 2.957508 0.000000 6 N 2.560131 5.326176 8.705485 3.094971 4.809841 7 N 5.960965 4.641667 6.400618 2.825026 1.353437 8 N 7.158827 4.711083 5.975993 4.773510 2.188211 9 N 9.348239 12.812756 15.747513 9.485744 11.055958 10 C 3.851204 2.891939 5.669484 1.406618 2.467403 11 C 2.834612 3.108518 6.372231 2.392219 3.829887 12 C 3.663009 2.939983 6.368955 2.406992 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855143 14 C 3.920967 4.117756 6.399154 2.823197 5.019434 15 C 1.745161 4.152008 7.838616 3.014784 4.311440 16 C 5.233938 1.352351 3.588283 3.734315 3.368674 17 C 6.250867 3.613670 3.610466 2.745883 3.614084 18 C 2.534429 6.246765 9.962524 4.363120 5.654907 19 C 6.542089 2.333259 2.343746 4.864580 4.394599 20 C 7.399415 4.108216 2.353794 4.133792 4.587282 21 C 5.942325 3.574219 5.813392 4.189623 1.340555 22 C 1.715645 6.006138 10.146342 5.111555 5.867038 23 C 7.497144 3.587561 1.341007 4.989479 4.890137 24 C 3.981739 7.621448 11.115299 5.148687 6.605078 25 C 7.097864 5.186424 6.301221 4.033398 2.089188 26 C 4.705954 8.723668 12.422353 6.530456 7.787371 27 C 4.968836 8.019877 11.038841 4.835124 6.607155 28 C 6.079920 9.991646 13.521006 7.446024 8.792775 29 C 6.287143 9.380888 12.255651 6.006890 7.762605 30 C 6.759629 10.287458 13.446229 7.222104 8.782505 31 C 8.190711 11.680255 14.706795 8.450429 10.020569 32 H 2.775462 2.361877 6.079354 3.304361 4.075893 33 H 3.335217 3.903874 7.419366 2.568208 2.075247 34 H 3.345043 2.316634 6.387168 3.352673 2.059612 35 H 4.387723 4.968395 6.946118 2.533521 5.201976 36 H 4.787799 3.928103 5.468459 3.115220 5.151568 37 H 3.827737 4.632080 7.092959 3.849691 5.928580 38 H 5.213129 4.584047 6.351263 0.972456 2.489185 39 H 6.457849 4.491645 4.493392 2.328316 3.849132 40 H 6.948547 2.570484 2.608282 5.836132 5.084400 41 H 8.352203 5.191126 2.597541 4.752723 5.393311 42 H 5.821970 3.149638 5.825177 4.845616 2.128084 43 H 2.452569 6.815087 11.105002 6.151134 6.682500 44 H 8.044114 6.188550 6.756324 4.634249 3.130034 45 H 4.439712 8.714474 12.666755 7.041183 8.080211 46 H 4.897767 7.386117 10.110484 3.881158 5.889256 47 H 6.780735 10.858191 14.517654 8.492911 9.729375 48 H 7.108152 9.844243 12.366008 6.147162 8.023561 6 7 8 9 10 6 N 0.000000 7 N 5.129785 0.000000 8 N 6.979078 2.254852 0.000000 9 N 7.612383 10.695567 12.765157 0.000000 10 C 3.202952 2.981005 4.423997 10.333060 0.000000 11 C 2.491290 4.471485 5.864491 10.045720 1.558402 12 C 3.549745 2.430094 3.603318 10.350702 1.548989 13 C 4.651890 3.361864 4.203072 11.779279 1.536036 14 C 3.034396 5.406955 6.926060 10.127400 2.553754 15 C 1.297330 4.929590 6.487171 8.869377 2.546891 16 C 5.509280 4.204494 4.387970 12.884800 2.574380 17 C 5.475417 3.645461 4.511189 12.166807 2.548321 18 C 1.379249 6.026465 7.801364 6.864870 4.410778 19 C 6.842160 5.098875 4.858586 14.183288 3.864265 20 C 6.814943 4.635686 4.969152 13.523125 3.842576 21 C 6.047916 2.199929 1.323503 12.297971 3.533845 22 C 2.314101 6.502059 7.984029 7.766365 4.791470 23 C 7.380463 5.253554 5.111362 14.448951 4.328486 24 C 2.458086 6.737541 8.667971 5.389377 5.515256 25 C 6.440125 1.321899 1.355336 11.800274 4.085009 26 C 3.735943 7.973093 9.819417 4.831777 6.818203 27 C 2.840976 6.460070 8.564186 4.832479 5.545645 28 C 4.873685 8.819363 10.745460 3.509287 7.911221 29 C 4.223588 7.473433 9.607295 3.509909 6.839698 30 C 5.069439 8.597547 10.649653 2.595193 7.921440 31 C 6.470618 9.728293 11.796038 1.159968 9.242860 32 H 3.327891 4.961265 5.978550 10.939914 2.140846 33 H 2.962007 2.720163 4.199040 9.364959 2.164534 34 H 3.988883 3.304957 3.917117 10.994474 2.197698 35 H 2.807888 5.334172 7.110246 9.346166 2.829652 36 H 4.068382 5.512136 6.830547 11.090816 2.771190 37 H 3.275138 6.411624 7.883620 10.194425 3.500347 38 H 3.768751 1.993182 4.083147 9.650521 1.934901 39 H 5.246348 3.541884 4.828557 11.462978 2.713067 40 H 7.577755 5.921287 5.385459 15.026305 4.725859 41 H 7.554445 5.219703 5.571403 13.929311 4.711315 42 H 6.373556 3.227732 2.152702 12.893893 3.924777 43 H 3.356631 7.350148 8.731331 7.731053 5.807652 44 H 7.161644 2.101098 2.150310 11.999168 4.923984 45 H 4.090980 8.430067 10.129761 5.633765 7.125692 46 H 2.471807 5.644955 7.815626 5.650269 4.742678 47 H 5.836439 9.800483 11.667102 3.491820 8.899255 48 H 4.856006 7.557694 9.745899 3.492574 7.152536 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532138 3.910753 3.075949 0.000000 15 C 1.507497 2.900026 3.870701 2.495208 0.000000 16 C 3.167459 3.088192 1.393862 3.839514 4.492040 17 C 3.566394 3.638961 1.394844 3.627531 4.912194 18 C 3.672706 4.410177 5.889773 4.293181 2.217646 19 C 4.448056 4.387808 2.448925 4.862414 5.831678 20 C 4.744012 4.798505 2.438489 4.688931 6.168102 21 C 4.829585 2.528447 3.456221 6.032828 5.413410 22 C 3.915481 4.550164 6.181602 4.770554 2.436343 23 C 5.075363 5.073678 2.792551 5.194229 6.529098 24 C 4.940782 5.521549 7.020503 5.352448 3.585841 25 C 5.612391 3.475025 4.082584 6.531203 6.171634 26 C 6.159967 6.701198 8.326041 6.588347 4.722525 27 C 5.225230 5.707680 7.007939 5.441454 4.126031 28 C 7.353703 7.814509 9.423601 7.673762 5.972420 29 C 6.586590 6.977860 8.276313 6.709297 5.510739 30 C 7.537885 7.935794 9.402846 7.727200 6.302620 31 C 8.918590 9.259318 10.704528 9.041197 7.719752 32 H 1.093397 2.820928 2.634696 2.149549 2.110313 33 H 2.842383 1.091653 3.462396 4.183616 2.624185 34 H 2.746185 1.089004 2.863492 4.224629 3.071137 35 H 2.167379 4.190730 3.542117 1.090530 2.755184 36 H 2.171114 4.245628 2.704916 1.092567 3.447441 37 H 2.163717 4.705998 4.018388 1.092479 2.726331 38 H 3.224363 2.424008 2.714041 3.780122 3.754705 39 H 3.753464 3.880684 2.130287 3.631870 4.938111 40 H 5.161223 5.067864 3.424289 5.643469 6.474506 41 H 5.624896 5.706657 3.422489 5.391206 7.023718 42 H 4.987571 2.864246 3.752461 6.271985 5.568170 43 H 4.950375 5.420836 7.181152 5.813842 3.495998 44 H 6.467613 4.458131 4.880587 7.254548 7.021236 45 H 6.338660 6.919321 8.607025 6.861703 4.846101 46 H 4.581864 5.060279 6.146613 4.726600 3.725684 47 H 8.289187 8.740429 10.415002 8.629773 6.866139 48 H 7.053644 7.377224 8.511992 7.063718 6.143880 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630160 6.796361 0.000000 19 C 1.383853 2.783011 7.991898 0.000000 20 C 2.756147 1.390698 8.135194 2.424581 0.000000 21 C 3.510818 4.147655 6.837600 4.230596 4.780744 22 C 6.655091 7.280244 1.367515 8.010432 8.550316 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899962 7.769321 1.475714 9.253524 9.142177 25 C 4.683036 4.173623 7.310915 5.294658 4.836364 26 C 9.123616 9.133874 2.510060 10.488920 10.501129 27 C 8.072754 7.528449 2.483907 9.379313 8.906637 28 C 10.312716 10.122481 3.780503 11.670736 11.502625 29 C 9.391427 8.693897 3.763537 10.679780 10.060452 30 C 10.434086 9.927459 4.269712 11.758891 11.304757 31 C 11.781761 11.146803 5.704915 13.091558 12.513650 32 H 2.751926 3.850037 4.310122 3.981661 4.820207 33 H 4.138131 4.472476 3.618150 5.461284 5.724488 34 H 2.923806 4.160703 4.696594 4.203027 5.158408 35 H 4.565815 3.833909 4.109530 5.587769 4.990399 36 H 3.377859 3.005271 5.356394 4.164667 3.854509 37 H 4.558890 4.630805 4.321865 5.527165 5.584729 38 H 3.997520 2.873327 4.912441 5.045678 4.187596 39 H 3.350683 1.082981 6.586860 3.865955 2.145486 40 H 2.151598 3.865394 8.647044 1.082437 3.409887 41 H 3.839187 2.163317 8.901727 3.399786 1.083112 42 H 3.411913 4.634003 7.088781 4.058812 5.147542 43 H 7.572310 8.317324 2.212291 8.917374 9.574539 44 H 5.567523 4.712694 8.037155 6.062588 5.266628 45 H 9.261736 9.535071 2.740359 10.627615 10.875142 46 H 7.295557 6.557476 2.672964 8.559975 7.927327 47 H 11.252219 11.157570 4.654903 12.617885 12.535425 48 H 9.716638 8.764532 4.630725 10.951161 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793600 8.843795 0.000000 24 C 7.841089 2.537991 9.782999 0.000000 25 C 2.091132 7.715578 5.337611 8.014494 0.000000 26 C 8.966733 3.031837 11.090276 1.400496 9.217649 27 C 7.909544 3.763447 9.720911 1.400251 7.721084 28 C 9.996825 4.411925 12.188686 2.421670 10.036223 29 C 9.057017 4.946477 10.951184 2.421943 8.675925 30 C 10.038471 5.208137 12.127060 2.794185 9.791554 31 C 11.270277 6.619388 13.398725 4.229410 10.871876 32 H 4.832636 4.221260 4.845957 5.693921 5.970423 33 H 3.239210 3.841003 6.110757 4.615170 3.884418 34 H 2.644659 4.517346 5.147148 5.954816 4.136157 35 H 6.343086 4.880186 5.736317 4.917825 6.513309 36 H 6.020109 5.791845 4.338297 6.412957 6.495566 37 H 6.910561 4.657278 5.956021 5.393537 7.551892 38 H 3.705132 5.655969 5.087982 5.587564 3.185208 39 H 4.597531 7.261067 3.369265 7.389160 4.185237 40 H 4.720471 8.515648 2.161347 9.973176 6.024597 41 H 5.585723 9.420164 2.144185 9.811636 5.310966 42 H 1.080328 6.933975 4.875600 8.211454 3.150494 43 H 7.625578 1.079879 9.813993 2.942747 8.520099 44 H 3.135364 8.552949 5.900848 8.604894 1.080400 45 H 9.182732 2.744877 11.344052 2.162147 9.658422 46 H 7.219746 4.025224 8.806448 2.146490 6.912195 47 H 10.897060 5.075223 13.184311 3.404367 10.998818 48 H 9.324261 5.884762 11.092358 3.404938 8.705151 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804000 6.148844 8.073789 7.527308 8.390854 33 H 5.755572 4.825267 6.829796 6.063661 6.962605 34 H 7.021081 6.359704 8.228108 7.669647 8.514523 35 H 6.211699 4.761144 7.162908 5.941671 7.047815 36 H 7.669613 6.422117 8.738469 7.660709 8.735809 37 H 6.492773 5.654330 7.607118 6.900967 7.786378 38 H 6.947055 5.176060 7.788352 6.252125 7.487588 39 H 8.782189 6.970319 9.663055 8.043114 9.335724 40 H 11.150573 10.206520 12.381116 11.534237 12.557950 41 H 11.193369 9.448718 12.122132 10.523933 11.818900 42 H 9.268774 8.445989 10.381104 9.651121 10.555495 43 H 2.929763 4.299332 4.258232 5.300084 5.283154 44 H 9.811765 8.160967 10.523041 8.996664 10.151500 45 H 1.084278 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276874 3.312138 0.000000 34 H 9.878757 2.593870 1.778320 0.000000 35 H 8.297169 3.058462 4.282387 4.730454 0.000000 36 H 10.023465 2.492839 4.743552 4.531053 1.775913 37 H 9.105299 2.474572 4.897819 4.856650 1.774434 38 H 8.654451 4.034883 2.571813 3.478964 3.480635 39 H 10.486113 4.305560 4.508526 4.617697 3.518824 40 H 13.917322 4.512077 6.141391 4.678332 6.463643 41 H 12.964251 5.796006 6.571731 6.158335 5.546005 42 H 11.835570 4.756172 3.632459 2.540781 6.741896 43 H 6.623122 5.156666 4.671506 5.291633 5.938287 44 H 11.136613 6.907491 4.774633 5.187816 7.120295 45 H 4.583695 6.828578 6.010813 7.074284 6.644108 46 H 4.597579 5.588921 4.279998 5.824627 3.959270 47 H 2.675652 8.947831 7.744611 9.086291 8.163080 48 H 2.675797 8.059340 6.514219 8.172666 6.186896 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979323 4.815208 0.000000 39 H 3.149876 4.689418 2.394775 0.000000 40 H 4.973100 6.181367 6.023018 4.948314 0.000000 41 H 4.518774 6.285534 4.734757 2.494157 4.297952 42 H 6.246248 7.042844 4.522380 5.255239 4.316999 43 H 6.830492 5.623948 6.644455 8.318941 9.355282 44 H 7.183218 8.308077 3.709119 4.560047 6.823404 45 H 7.949763 6.655569 7.499316 9.293998 11.201518 46 H 5.630213 5.099461 4.217309 5.943337 9.439476 47 H 9.706564 8.493234 8.834711 10.723948 13.291021 48 H 7.930908 7.348539 6.307297 8.008322 11.862892 41 42 43 44 45 41 H 0.000000 42 H 6.043186 0.000000 43 H 10.463372 7.604944 0.000000 44 H 5.541716 4.166382 9.360454 0.000000 45 H 11.636936 9.362839 2.295636 10.334248 0.000000 46 H 8.425480 7.825438 4.765747 7.322054 4.294797 47 H 13.175204 11.234747 4.715180 11.495860 2.455003 48 H 10.459469 10.011983 6.316010 8.902659 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478389 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627306 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 3103.0289989139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9868787640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 726. 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 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003421 -0.000002107 2 9 0.000000402 -0.000002221 -0.000000432 3 9 -0.000000326 0.000001904 0.000000384 4 8 -0.000000327 0.000001594 0.000000618 5 7 0.000000386 -0.000000688 0.000003062 6 7 -0.000000030 -0.000000302 -0.000001594 7 7 -0.000000208 0.000000574 0.000004183 8 7 0.000000174 -0.000000433 0.000005602 9 7 -0.000000180 0.000001858 -0.000000549 10 6 -0.000000011 0.000000172 0.000000123 11 6 0.000000018 -0.000000310 -0.000001712 12 6 0.000000224 -0.000001318 0.000001532 13 6 -0.000000053 0.000000612 0.000000468 14 6 -0.000000248 0.000001177 -0.000002893 15 6 0.000000191 -0.000001249 -0.000001973 16 6 0.000000198 -0.000000518 -0.000000121 17 6 -0.000000479 0.000002296 0.000000419 18 6 0.000000469 -0.000001428 -0.000001673 19 6 -0.000000073 -0.000000181 -0.000000049 20 6 -0.000000373 0.000002805 0.000000581 21 6 0.000000246 -0.000001851 0.000004058 22 6 0.000000404 -0.000003190 -0.000002251 23 6 -0.000000283 0.000001517 0.000000426 24 6 -0.000000035 -0.000000756 -0.000001516 25 6 0.000000236 0.000000401 0.000005163 26 6 0.000000097 -0.000001703 -0.000001918 27 6 -0.000000160 0.000000733 -0.000000566 28 6 0.000000281 -0.000000963 -0.000001748 29 6 -0.000000266 0.000001598 -0.000000659 30 6 -0.000000055 0.000000538 -0.000000888 31 6 -0.000000447 0.000001370 -0.000000657 32 1 0.000000121 -0.000001327 -0.000002126 33 1 0.000000235 -0.000001437 0.000001549 34 1 0.000000483 -0.000002525 0.000001055 35 1 -0.000000410 0.000002105 -0.000002676 36 1 -0.000000372 0.000001694 -0.000002990 37 1 -0.000000196 0.000000671 -0.000004311 38 1 -0.000000208 0.000001786 0.000001867 39 1 -0.000000582 0.000003276 0.000000736 40 1 0.000000197 -0.000001143 -0.000000205 41 1 -0.000000654 0.000004078 0.000000898 42 1 0.000000563 -0.000002864 0.000003674 43 1 0.000000652 -0.000004274 -0.000002200 44 1 -0.000000150 0.000001627 0.000006390 45 1 0.000000476 -0.000002918 -0.000002525 46 1 -0.000000274 0.000001596 -0.000000455 47 1 0.000000231 -0.000001752 -0.000002039 48 1 -0.000000474 0.000002789 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001756 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 0.000000066 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 4.14D-11 DEPred=-1.38D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-9.06850502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32192 0.67808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.915422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702662 2.596024 2 9 0 -3.549727 -0.996902 1.767343 3 9 0 -6.992083 -0.956218 -1.397986 4 8 0 -0.814858 0.235564 -1.266450 5 7 0 -2.117968 2.018920 0.700375 6 7 0 1.555440 -1.053190 0.250009 7 7 0 -1.848145 2.725537 -0.421980 8 7 0 -3.657517 3.572050 0.623939 9 7 0 8.632043 0.992338 -1.669854 10 6 0 -1.513915 -0.222753 -0.135150 11 6 0 -0.878894 -1.581476 0.288214 12 6 0 -1.366017 0.817225 1.003242 13 6 0 -2.998721 -0.432981 -0.467659 14 6 0 -0.818781 -2.562081 -0.887476 15 6 0 0.489164 -1.409272 0.897564 16 6 0 -3.943085 -0.804509 0.487847 17 6 0 -3.470903 -0.248783 -1.767161 18 6 0 2.658557 -0.984809 1.075106 19 6 0 -5.286274 -0.986563 0.209011 20 6 0 -4.810146 -0.420916 -2.100088 21 6 0 -3.202375 2.529649 1.300628 22 6 0 2.416980 -1.301301 2.383376 23 6 0 -5.695614 -0.786893 -1.100001 24 6 0 3.953511 -0.574081 0.498800 25 6 0 -2.798432 3.644434 -0.421847 26 6 0 5.151763 -0.726395 1.207589 27 6 0 3.989645 -0.016921 -0.785322 28 6 0 6.357023 -0.323167 0.655834 29 6 0 5.189546 0.387807 -1.348575 30 6 0 6.378869 0.237105 -0.626850 31 6 0 7.624948 0.654510 -1.203852 32 1 0 -1.530690 -1.998301 1.060830 33 1 0 -0.311696 1.081028 1.105829 34 1 0 -1.733426 0.429179 1.952115 35 1 0 -0.159707 -2.178753 -1.667179 36 1 0 -1.814766 -2.714507 -1.309949 37 1 0 -0.436490 -3.527488 -0.547841 38 1 0 -1.011847 1.182561 -1.366760 39 1 0 -2.757885 0.030804 -2.532853 40 1 0 -5.983272 -1.271779 0.986518 41 1 0 -5.164133 -0.275497 -3.113339 42 1 0 -3.611501 2.120446 2.212920 43 1 0 3.101842 -1.308172 3.218274 44 1 0 -2.866331 4.390485 -1.200346 45 1 0 5.152437 -1.174300 2.195030 46 1 0 3.063217 0.096833 -1.335503 47 1 0 7.280171 -0.445867 1.210566 48 1 0 5.209085 0.820876 -2.342191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754639 4.676621 0.000000 4 O 4.600398 4.266424 6.292516 0.000000 5 N 5.073566 3.504788 6.083714 2.957508 0.000000 6 N 2.560131 5.326180 8.705484 3.094971 4.809845 7 N 5.960960 4.641666 6.400626 2.825027 1.353436 8 N 7.158822 4.711083 5.976012 4.773512 2.188211 9 N 9.348241 12.812764 15.747511 9.485747 11.055975 10 C 3.851202 2.891940 5.669484 1.406618 2.467404 11 C 2.834612 3.108520 6.372229 2.392219 3.829887 12 C 3.663005 2.939982 6.368958 2.406992 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855145 14 C 3.920969 4.117756 6.399146 2.823199 5.019435 15 C 1.745161 4.152012 7.838614 3.014783 4.311441 16 C 5.233940 1.352351 3.588283 3.734315 3.368675 17 C 6.250865 3.613670 3.610466 2.745883 3.614090 18 C 2.534430 6.246769 9.962523 4.363119 5.654910 19 C 6.542090 2.333259 2.343746 4.864580 4.394603 20 C 7.399414 4.108216 2.353794 4.133792 4.587288 21 C 5.942321 3.574219 5.813405 4.189625 1.340555 22 C 1.715645 6.006142 10.146342 5.111552 5.867036 23 C 7.497144 3.587561 1.341007 4.989479 4.890143 24 C 3.981740 7.621453 11.115298 5.148687 6.605084 25 C 7.097859 5.186424 6.301235 4.033400 2.089188 26 C 4.705954 8.723670 12.422352 6.530452 7.787362 27 C 4.968838 8.019887 11.038840 4.835131 6.607184 28 C 6.079920 9.991649 13.521005 7.446021 8.792771 29 C 6.287145 9.380898 12.255650 6.006896 7.762634 30 C 6.759631 10.287465 13.446227 7.222105 8.782518 31 C 8.190713 11.680262 14.706793 8.450430 10.020584 32 H 2.775462 2.361879 6.079353 3.304361 4.075892 33 H 3.335211 3.903874 7.419369 2.568208 2.075247 34 H 3.345039 2.316634 6.387172 3.352672 2.059612 35 H 4.387725 4.968395 6.946109 2.533522 5.201976 36 H 4.787800 3.928101 5.468450 3.115224 5.151569 37 H 3.827739 4.632082 7.092953 3.849691 5.928580 38 H 5.213125 4.584047 6.351266 0.972456 2.489185 39 H 6.457847 4.491645 4.493392 2.328316 3.849138 40 H 6.948549 2.570483 2.608283 5.836132 5.084403 41 H 8.352201 5.191126 2.597541 4.752723 5.393319 42 H 5.821966 3.149637 5.825190 4.845617 2.128084 43 H 2.452568 6.815091 11.105002 6.151131 6.682498 44 H 8.044109 6.188550 6.756340 4.634251 3.130034 45 H 4.439712 8.714473 12.666756 7.041177 8.080188 46 H 4.897769 7.386131 10.110484 3.881170 5.889304 47 H 6.780735 10.858192 14.517653 8.492906 9.729362 48 H 7.108154 9.844256 12.366006 6.147170 8.023604 6 7 8 9 10 6 N 0.000000 7 N 5.129789 0.000000 8 N 6.979082 2.254852 0.000000 9 N 7.612383 10.695584 12.765175 0.000000 10 C 3.202954 2.981005 4.424000 10.333065 0.000000 11 C 2.491290 4.471485 5.864494 10.045719 1.558402 12 C 3.549749 2.430094 3.603318 10.350715 1.548989 13 C 4.651891 3.361866 4.203079 11.779282 1.536036 14 C 3.034394 5.406956 6.926063 10.127393 2.553754 15 C 1.297330 4.929589 6.487172 8.869377 2.546891 16 C 5.509282 4.204495 4.387976 12.884804 2.574380 17 C 5.475415 3.645467 4.511202 12.166805 2.548321 18 C 1.379249 6.026467 7.801366 6.864871 4.410779 19 C 6.842161 5.098879 4.858597 14.183291 3.864265 20 C 6.814940 4.635694 4.969170 13.523122 3.842575 21 C 6.047920 2.199929 1.323503 12.297989 3.533847 22 C 2.314101 6.502056 7.984026 7.766367 4.791469 23 C 7.380462 5.253560 5.111379 14.448950 4.328487 24 C 2.458086 6.737546 8.667976 5.389378 5.515258 25 C 6.440129 1.321899 1.355336 11.800292 4.085011 26 C 3.735946 7.973082 9.819404 4.831777 6.818201 27 C 2.840972 6.460100 8.564217 4.832479 5.545653 28 C 4.873687 8.819357 10.745452 3.509287 7.911220 29 C 4.223586 7.473464 9.607328 3.509909 6.839706 30 C 5.069439 8.597559 10.649666 2.595193 7.921444 31 C 6.470617 9.728308 11.796054 1.159968 9.242864 32 H 3.327892 4.961265 5.978551 10.939913 2.140846 33 H 2.962012 2.720162 4.199038 9.364975 2.164534 34 H 3.988887 3.304957 3.917118 10.994488 2.197698 35 H 2.807887 5.334173 7.110248 9.346159 2.829652 36 H 4.068381 5.512139 6.830553 11.090809 2.771191 37 H 3.275134 6.411625 7.883624 10.194412 3.500348 38 H 3.768751 1.993183 4.083149 9.650527 1.934901 39 H 5.246345 3.541892 4.828571 11.462974 2.713067 40 H 7.577757 5.921289 5.385468 15.026309 4.725859 41 H 7.554441 5.219713 5.571423 13.929305 4.711315 42 H 6.373559 3.227732 2.152702 12.893911 3.924778 43 H 3.356631 7.350145 8.731327 7.731058 5.807651 44 H 7.161647 2.101098 2.150310 11.999186 4.923986 45 H 4.090985 8.430042 10.129731 5.633764 7.125688 46 H 2.471800 5.645006 7.815678 5.650269 4.742691 47 H 5.836442 9.800468 11.667082 3.491820 8.899252 48 H 4.856001 7.557741 9.745949 3.492575 7.152546 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075947 0.000000 15 C 1.507497 2.900026 3.870700 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839511 4.492042 17 C 3.566391 3.638963 1.394844 3.627526 4.912192 18 C 3.672706 4.410180 5.889774 4.293180 2.217646 19 C 4.448055 4.387810 2.448925 4.862410 5.831678 20 C 4.744009 4.798508 2.438489 4.688924 6.168100 21 C 4.829586 2.528447 3.456225 6.032830 5.413411 22 C 3.915481 4.550163 6.181601 4.770554 2.436343 23 C 5.075361 5.073681 2.792551 5.194223 6.529097 24 C 4.940782 5.521555 7.020504 5.352445 3.585841 25 C 5.612392 3.475025 4.082588 6.531206 6.171635 26 C 6.159970 6.701192 8.326039 6.588356 4.722527 27 C 5.225226 5.707703 7.007944 5.441437 4.126029 28 C 7.353705 7.814507 9.423600 7.673767 5.972422 29 C 6.586586 6.977883 8.276317 6.709281 5.510737 30 C 7.537884 7.935804 9.402848 7.727194 6.302620 31 C 8.918589 9.259330 10.704530 9.041190 7.719751 32 H 1.093397 2.820926 2.634696 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183616 2.624185 34 H 2.746184 1.089004 2.863494 4.224628 3.071137 35 H 2.167379 4.190730 3.542113 1.090530 2.755185 36 H 2.171114 4.245628 2.704914 1.092567 3.447441 37 H 2.163717 4.705998 4.018387 1.092479 2.726330 38 H 3.224363 2.424008 2.714042 3.780123 3.754703 39 H 3.753462 3.880686 2.130287 3.631865 4.938108 40 H 5.161222 5.067866 3.424289 5.643465 6.474507 41 H 5.624893 5.706661 3.422489 5.391198 7.023714 42 H 4.987571 2.864246 3.752465 6.271985 5.568170 43 H 4.950375 5.420834 7.181152 5.813842 3.495998 44 H 6.467615 4.458131 4.880593 7.254552 7.021236 45 H 6.338667 6.919304 8.607023 6.861722 4.846106 46 H 4.581857 5.060317 6.146621 4.726569 3.725680 47 H 8.289191 8.740420 10.415000 8.629784 6.866141 48 H 7.053638 7.377256 8.511998 7.063693 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630163 6.796359 0.000000 19 C 1.383853 2.783011 7.991900 0.000000 20 C 2.756147 1.390698 8.135193 2.424581 0.000000 21 C 3.510822 4.147665 6.837602 4.230604 4.780756 22 C 6.655092 7.280242 1.367515 8.010433 8.550314 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899964 7.769319 1.475714 9.253526 9.142174 25 C 4.683040 4.173635 7.310916 5.294665 4.836379 26 C 9.123617 9.133872 2.510060 10.488920 10.501127 27 C 8.072761 7.528449 2.483907 9.379317 8.906635 28 C 10.312717 10.122478 3.780504 11.670737 11.502622 29 C 9.391433 8.693897 3.763537 10.679784 10.060450 30 C 10.434090 9.927457 4.269713 11.758894 11.304754 31 C 11.781765 11.146801 5.704915 13.091561 12.513646 32 H 2.751927 3.850036 4.310123 3.981661 4.820206 33 H 4.138132 4.472478 3.618154 5.461285 5.724490 34 H 2.923808 4.160705 4.696597 4.203030 5.158411 35 H 4.565812 3.833902 4.109531 5.587763 4.990389 36 H 3.377855 3.005267 5.356394 4.164661 3.854502 37 H 4.558890 4.630801 4.321862 5.527163 5.584723 38 H 3.997520 2.873329 4.912441 5.045679 4.187598 39 H 3.350683 1.082981 6.586857 3.865955 2.145486 40 H 2.151598 3.865393 8.647046 1.082437 3.409887 41 H 3.839187 2.163316 8.901724 3.399786 1.083112 42 H 3.411918 4.634011 7.088784 4.058820 5.147553 43 H 7.572312 8.317323 2.212292 8.917376 9.574537 44 H 5.567527 4.712706 8.037156 6.062596 5.266643 45 H 9.261735 9.535069 2.740360 10.627615 10.875141 46 H 7.295567 6.557477 2.672964 8.559981 7.927326 47 H 11.252218 11.157567 4.654903 12.617884 12.535422 48 H 9.716646 8.764532 4.630725 10.951166 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793612 8.843795 0.000000 24 C 7.841095 2.537992 9.782998 0.000000 25 C 2.091132 7.715574 5.337623 8.014499 0.000000 26 C 8.966722 3.031836 11.090275 1.400496 9.217635 27 C 7.909574 3.763450 9.720912 1.400251 7.721115 28 C 9.996820 4.411925 12.188685 2.421671 10.036214 29 C 9.057047 4.946480 10.951184 2.421943 8.675957 30 C 10.038484 5.208139 12.127060 2.794185 9.791566 31 C 11.270293 6.619391 13.398724 4.229411 10.871892 32 H 4.832636 4.221260 4.845956 5.693921 5.970424 33 H 3.239209 3.841001 6.110760 4.615178 3.884417 34 H 2.644659 4.517346 5.147152 5.954822 4.136157 35 H 6.343088 4.880188 5.736308 4.917824 6.513312 36 H 6.020112 5.791845 4.338289 6.412956 6.495572 37 H 6.910562 4.657278 5.956016 5.393531 7.551895 38 H 3.705134 5.655965 5.087984 5.587565 3.185210 39 H 4.597540 7.261063 3.369265 7.389157 4.185249 40 H 4.720477 8.515651 2.161347 9.973179 6.024603 41 H 5.585736 9.420161 2.144185 9.811632 5.310983 42 H 1.080328 6.933974 4.875612 8.211461 3.150494 43 H 7.625575 1.079879 9.813993 2.942749 8.520095 44 H 3.135364 8.552945 5.900861 8.604898 1.080400 45 H 9.182706 2.744873 11.344052 2.162148 9.658393 46 H 7.219794 4.025228 8.806450 2.146489 6.912248 47 H 10.897045 5.075222 13.184309 3.404368 10.998798 48 H 9.324307 5.884766 11.092359 3.404938 8.705201 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804003 6.148841 8.073791 7.527305 8.390853 33 H 5.755564 4.825296 6.829793 6.063689 6.962618 34 H 7.021075 6.359726 8.228107 7.669669 8.514534 35 H 6.211710 4.761125 7.162915 5.941654 7.047810 36 H 7.669622 6.422102 8.738474 7.660694 8.735804 37 H 6.492783 5.654304 7.607123 6.900942 7.786368 38 H 6.947048 5.176075 7.788347 6.252139 7.487592 39 H 8.782186 6.970316 9.663052 8.043111 9.335721 40 H 11.150574 10.206525 12.381118 11.534242 12.557954 41 H 11.193366 9.448713 12.122127 10.523927 11.818895 42 H 9.268764 8.446018 10.381100 9.651151 10.555508 43 H 2.929760 4.299338 4.258232 5.300091 5.283158 44 H 9.811751 8.160998 10.523031 8.996698 10.151512 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276888 3.312135 0.000000 34 H 9.878769 2.593868 1.778320 0.000000 35 H 8.297163 3.058463 4.282389 4.730453 0.000000 36 H 10.023459 2.492838 4.743552 4.531052 1.775913 37 H 9.105287 2.474572 4.897818 4.856648 1.774434 38 H 8.654456 4.034882 2.571812 3.478964 3.480636 39 H 10.486109 4.305559 4.508527 4.617700 3.518816 40 H 13.917326 4.512077 6.141392 4.678335 6.463638 41 H 12.964246 5.796004 6.571734 6.158339 5.545994 42 H 11.835586 4.756171 3.632458 2.540781 6.741896 43 H 6.623127 5.156665 4.671504 5.291632 5.938289 44 H 11.136627 6.907493 4.774632 5.187816 7.120298 45 H 4.583694 6.828585 6.010792 7.074268 6.644130 46 H 4.597579 5.588916 4.280045 5.824661 3.959234 47 H 2.675652 8.947834 7.744600 9.086283 8.163093 48 H 2.675797 8.059335 6.514258 8.172696 6.186868 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979327 4.815208 0.000000 39 H 3.149874 4.689413 2.394779 0.000000 40 H 4.973094 6.181365 6.023019 4.948314 0.000000 41 H 4.518766 6.285526 4.734760 2.494156 4.297952 42 H 6.246249 7.042844 4.522381 5.255247 4.317007 43 H 6.830492 5.623947 6.644451 8.318938 9.355285 44 H 7.183225 8.308080 3.709122 4.560061 6.823410 45 H 7.949781 6.655595 7.499303 9.293996 11.201518 46 H 5.630186 5.099418 4.217337 5.943336 9.439483 47 H 9.706575 8.493247 8.834702 10.723944 13.291021 48 H 7.930885 7.348502 6.307320 8.008320 11.862898 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463369 7.604942 0.000000 44 H 5.541735 4.166382 9.360449 0.000000 45 H 11.636935 9.362814 2.295624 10.334218 0.000000 46 H 8.425475 7.825483 4.765755 7.322108 4.294797 47 H 13.175200 11.234732 4.715177 11.495839 2.455002 48 H 10.459463 10.012026 6.316018 8.902712 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627305 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 3103.0284531982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9863330751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3301. 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 3.33D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3165 2913. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003400 -0.000002283 2 9 0.000000369 -0.000002203 -0.000000443 3 9 -0.000000345 0.000001921 0.000000396 4 8 -0.000000278 0.000001659 0.000000554 5 7 0.000000282 -0.000000850 0.000003155 6 7 0.000000076 -0.000000345 -0.000001584 7 7 -0.000000030 0.000000505 0.000004069 8 7 0.000000209 -0.000000671 0.000005447 9 7 -0.000000160 0.000001931 -0.000000577 10 6 -0.000000028 0.000000172 0.000000147 11 6 0.000000097 -0.000000390 -0.000001676 12 6 0.000000176 -0.000001202 0.000001459 13 6 -0.000000139 0.000000641 0.000000243 14 6 -0.000000253 0.000001118 -0.000002973 15 6 0.000000068 -0.000001252 -0.000001745 16 6 0.000000110 -0.000000560 -0.000000009 17 6 -0.000000399 0.000002319 0.000000527 18 6 0.000000308 -0.000001475 -0.000001649 19 6 0.000000037 -0.000000160 0.000000012 20 6 -0.000000449 0.000002779 0.000000618 21 6 0.000000376 -0.000001689 0.000004022 22 6 0.000000483 -0.000003149 -0.000002179 23 6 -0.000000224 0.000001535 0.000000336 24 6 0.000000007 -0.000000789 -0.000001508 25 6 0.000000012 0.000000579 0.000005443 26 6 0.000000289 -0.000001698 -0.000001928 27 6 -0.000000118 0.000000878 -0.000000793 28 6 0.000000209 -0.000000966 -0.000001883 29 6 -0.000000135 0.000001576 -0.000000447 30 6 0.000000045 0.000000641 -0.000001021 31 6 -0.000000729 0.000001178 -0.000000483 32 1 0.000000173 -0.000001344 -0.000002122 33 1 0.000000271 -0.000001452 0.000001558 34 1 0.000000453 -0.000002511 0.000001051 35 1 -0.000000409 0.000002115 -0.000002656 36 1 -0.000000367 0.000001699 -0.000002982 37 1 -0.000000208 0.000000685 -0.000004312 38 1 -0.000000237 0.000001750 0.000001867 39 1 -0.000000546 0.000003279 0.000000758 40 1 0.000000187 -0.000001142 -0.000000208 41 1 -0.000000673 0.000004087 0.000000894 42 1 0.000000545 -0.000002795 0.000003668 43 1 0.000000677 -0.000004255 -0.000002226 44 1 -0.000000137 0.000001578 0.000006378 45 1 0.000000456 -0.000003011 -0.000002515 46 1 -0.000000287 0.000001638 -0.000000415 47 1 0.000000214 -0.000001810 -0.000002060 48 1 -0.000000510 0.000002854 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000051 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.77D-11 DEPred=-2.92D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.39566436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65659 0.34341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00290 D80 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12329 -0.00000 0.00000 -0.00000 0.00000 -3.12329 D87 3.13044 -0.00000 -0.00000 0.00000 0.00000 3.13044 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92645 0.00000 0.00001 0.00000 0.00001 -2.92644 D90 0.21678 0.00000 0.00001 0.00000 0.00001 0.21679 D91 0.22987 0.00000 0.00001 0.00000 0.00001 0.22989 D92 -2.91008 0.00000 0.00001 -0.00000 0.00001 -2.91007 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 -0.00000 0.00000 0.00000 3.14071 D97 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D102 0.02417 0.00000 0.00000 -0.00000 0.00000 0.02417 D103 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D104 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D105 3.13274 0.00000 -0.00000 0.00000 0.00000 3.13274 D106 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00636 D107 -0.00726 -0.00000 -0.00000 0.00000 0.00000 -0.00726 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D120 -0.00500 -0.00000 -0.00000 0.00000 0.00000 -0.00500 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.144888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702662 2.596026 2 9 0 -3.549730 -0.996894 1.767344 3 9 0 -6.992080 -0.956231 -1.397992 4 8 0 -0.814858 0.235566 -1.266448 5 7 0 -2.117969 2.018924 0.700374 6 7 0 1.555439 -1.053186 0.250012 7 7 0 -1.848145 2.725540 -0.421979 8 7 0 -3.657520 3.572052 0.623935 9 7 0 8.632043 0.992333 -1.669857 10 6 0 -1.513915 -0.222750 -0.135148 11 6 0 -0.878894 -1.581473 0.288217 12 6 0 -1.366018 0.817229 1.003243 13 6 0 -2.998721 -0.432980 -0.467659 14 6 0 -0.818782 -2.562079 -0.887471 15 6 0 0.489164 -1.409268 0.897567 16 6 0 -3.943086 -0.804506 0.487848 17 6 0 -3.470901 -0.248788 -1.767163 18 6 0 2.658558 -0.984808 1.075107 19 6 0 -5.286274 -0.986565 0.209009 20 6 0 -4.810142 -0.420926 -2.100091 21 6 0 -3.202378 2.529652 1.300625 22 6 0 2.416982 -1.301301 2.383377 23 6 0 -5.695612 -0.786902 -1.100004 24 6 0 3.953511 -0.574080 0.498800 25 6 0 -2.798431 3.644437 -0.421849 26 6 0 5.151765 -0.726410 1.207582 27 6 0 3.989643 -0.016905 -0.785315 28 6 0 6.357025 -0.323183 0.655826 29 6 0 5.189544 0.387822 -1.348569 30 6 0 6.378869 0.237104 -0.626851 31 6 0 7.624948 0.654507 -1.203854 32 1 0 -1.530690 -1.998296 1.060835 33 1 0 -0.311698 1.081032 1.105831 34 1 0 -1.733429 0.429183 1.952116 35 1 0 -0.159708 -2.178753 -1.667175 36 1 0 -1.814767 -2.714506 -1.309943 37 1 0 -0.436491 -3.527487 -0.547834 38 1 0 -1.011847 1.182563 -1.366758 39 1 0 -2.757882 0.030797 -2.532854 40 1 0 -5.983273 -1.271778 0.986516 41 1 0 -5.164128 -0.275513 -3.113344 42 1 0 -3.611506 2.120449 2.212916 43 1 0 3.101846 -1.308175 3.218274 44 1 0 -2.866330 4.390488 -1.200349 45 1 0 5.152441 -1.174327 2.195017 46 1 0 3.063213 0.096861 -1.335491 47 1 0 7.280175 -0.445896 1.210552 48 1 0 5.209081 0.820902 -2.342180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600399 4.266424 6.292515 0.000000 5 N 5.073571 3.504785 6.083720 2.957508 0.000000 6 N 2.560131 5.326182 8.705481 3.094970 4.809845 7 N 5.960964 4.641664 6.400634 2.825027 1.353436 8 N 7.158828 4.711079 5.976021 4.773512 2.188211 9 N 9.348240 12.812766 15.747509 9.485746 11.055978 10 C 3.851205 2.891940 5.669484 1.406618 2.467404 11 C 2.834612 3.108522 6.372226 2.392219 3.829887 12 C 3.663010 2.939981 6.368961 2.406992 1.449562 13 C 5.014525 2.369989 4.133549 2.419560 2.855146 14 C 3.920967 4.117757 6.399139 2.823200 5.019435 15 C 1.745161 4.152015 7.838613 3.014783 4.311441 16 C 5.233944 1.352351 3.588283 3.734315 3.368676 17 C 6.250866 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246773 9.962522 4.363119 5.654912 19 C 6.542093 2.333259 2.343746 4.864580 4.394605 20 C 7.399414 4.108216 2.353794 4.133792 4.587295 21 C 5.942327 3.574214 5.813412 4.189624 1.340555 22 C 1.715645 6.006148 10.146343 5.111553 5.867041 23 C 7.497145 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621456 11.115297 5.148687 6.605087 25 C 7.097864 5.186421 6.301245 4.033400 2.089188 26 C 4.705954 8.723675 12.422351 6.530453 7.787371 27 C 4.968837 8.019887 11.038838 4.835128 6.607178 28 C 6.079920 9.991654 13.521003 7.446022 8.792780 29 C 6.287144 9.380899 12.255647 6.006894 7.762629 30 C 6.759630 10.287468 13.446225 7.222105 8.782520 31 C 8.190712 11.680264 14.706790 8.450430 10.020586 32 H 2.775462 2.361882 6.079351 3.304361 4.075891 33 H 3.335215 3.903873 7.419371 2.568208 2.075247 34 H 3.345045 2.316632 6.387175 3.352672 2.059612 35 H 4.387724 4.968396 6.946101 2.533523 5.201977 36 H 4.787799 3.928102 5.468442 3.115226 5.151569 37 H 3.827735 4.632084 7.092945 3.849692 5.928580 38 H 5.213127 4.584046 6.351268 0.972456 2.489185 39 H 6.457846 4.491645 4.493392 2.328316 3.849143 40 H 6.948553 2.570483 2.608283 5.836132 5.084405 41 H 8.352200 5.191126 2.597541 4.752723 5.393327 42 H 5.821973 3.149631 5.825195 4.845616 2.128084 43 H 2.452568 6.815097 11.105004 6.151133 6.682505 44 H 8.044113 6.188548 6.756352 4.634251 3.130034 45 H 4.439712 8.714480 12.666755 7.041179 8.080202 46 H 4.897769 7.386129 10.110481 3.881165 5.889289 47 H 6.780735 10.858198 14.517652 8.492908 9.729375 48 H 7.108154 9.844254 12.366003 6.147167 8.023594 6 7 8 9 10 6 N 0.000000 7 N 5.129788 0.000000 8 N 6.979082 2.254852 0.000000 9 N 7.612382 10.695585 12.765179 0.000000 10 C 3.202953 2.981006 4.424000 10.333065 0.000000 11 C 2.491290 4.471486 5.864493 10.045719 1.558402 12 C 3.549750 2.430094 3.603318 10.350718 1.548989 13 C 4.651890 3.361869 4.203079 11.779281 1.536036 14 C 3.034395 5.406957 6.926063 10.127392 2.553754 15 C 1.297330 4.929590 6.487173 8.869376 2.546891 16 C 5.509282 4.204496 4.387975 12.884805 2.574380 17 C 5.475412 3.645474 4.511208 12.166803 2.548321 18 C 1.379249 6.026468 7.801369 6.864870 4.410780 19 C 6.842160 5.098882 4.858600 14.183290 3.864265 20 C 6.814937 4.635703 4.969178 13.523119 3.842575 21 C 6.047920 2.199929 1.323503 12.297993 3.533847 22 C 2.314101 6.502060 7.984033 7.766366 4.791471 23 C 7.380460 5.253567 5.111386 14.448948 4.328487 24 C 2.458086 6.737547 8.667979 5.389377 5.515258 25 C 6.440128 1.321899 1.355336 11.800294 4.085011 26 C 3.735945 7.973090 9.819415 4.831777 6.818203 27 C 2.840973 6.460091 8.564210 4.832479 5.545651 28 C 4.873686 8.819364 10.745463 3.509286 7.911222 29 C 4.223586 7.473457 9.607321 3.509909 6.839705 30 C 5.069438 8.597560 10.649668 2.595193 7.921444 31 C 6.470616 9.728309 11.796057 1.159968 9.242864 32 H 3.327892 4.961265 5.978551 10.939913 2.140846 33 H 2.962012 2.720161 4.199038 9.364979 2.164534 34 H 3.988888 3.304957 3.917118 10.994491 2.197698 35 H 2.807888 5.334175 7.110248 9.346159 2.829652 36 H 4.068382 5.512141 6.830552 11.090808 2.771191 37 H 3.275135 6.411626 7.883623 10.194411 3.500348 38 H 3.768750 1.993183 4.083149 9.650527 1.934901 39 H 5.246341 3.541900 4.828577 11.462971 2.713067 40 H 7.577757 5.921292 5.385470 15.026309 4.725859 41 H 7.554437 5.219723 5.571435 13.929301 4.711314 42 H 6.373560 3.227732 2.152703 12.893916 3.924777 43 H 3.356631 7.350150 8.731336 7.731057 5.807653 44 H 7.161646 2.101098 2.150310 11.999187 4.923987 45 H 4.090983 8.430055 10.129749 5.633764 7.125692 46 H 2.471803 5.644988 7.815661 5.650269 4.742687 47 H 5.836441 9.800479 11.667099 3.491820 8.899255 48 H 4.856003 7.557728 9.745936 3.492575 7.152544 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900027 3.870700 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839510 4.492043 17 C 3.566389 3.638966 1.394844 3.627521 4.912190 18 C 3.672706 4.410183 5.889774 4.293179 2.217646 19 C 4.448054 4.387811 2.448925 4.862407 5.831679 20 C 4.744007 4.798511 2.438489 4.688917 6.168098 21 C 4.829585 2.528447 3.456225 6.032829 5.413412 22 C 3.915481 4.550168 6.181603 4.770553 2.436343 23 C 5.075359 5.073683 2.792551 5.194217 6.529095 24 C 4.940782 5.521557 7.020504 5.352445 3.585841 25 C 5.612392 3.475025 4.082590 6.531207 6.171635 26 C 6.159969 6.701200 8.326041 6.588351 4.722526 27 C 5.225227 5.707699 7.007942 5.441443 4.126030 28 C 7.353704 7.814515 9.423601 7.673763 5.972421 29 C 6.586588 6.977880 8.276316 6.709286 5.510738 30 C 7.537884 7.935807 9.402847 7.727194 6.302619 31 C 8.918588 9.259332 10.704530 9.041190 7.719751 32 H 1.093397 2.820925 2.634696 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863494 4.224628 3.071139 35 H 2.167379 4.190731 3.542112 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224363 2.424008 2.714043 3.780124 3.754703 39 H 3.753459 3.880689 2.130287 3.631859 4.938105 40 H 5.161222 5.067866 3.424289 5.643462 6.474508 41 H 5.624889 5.706664 3.422489 5.391190 7.023711 42 H 4.987570 2.864246 3.752464 6.271983 5.568172 43 H 4.950375 5.420841 7.181154 5.813840 3.495998 44 H 6.467615 4.458131 4.880595 7.254553 7.021237 45 H 6.338664 6.919316 8.607025 6.861712 4.846104 46 H 4.581860 5.060306 6.146617 4.726581 3.725681 47 H 8.289189 8.740430 10.415002 8.629777 6.866140 48 H 7.053640 7.377249 8.511995 7.063701 6.143878 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630165 6.796358 0.000000 19 C 1.383853 2.783011 7.991901 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147669 6.837606 4.230606 4.780762 22 C 6.655096 7.280242 1.367515 8.010436 8.550314 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899966 7.769317 1.475714 9.253526 9.142172 25 C 4.683041 4.173642 7.310917 5.294669 4.836389 26 C 9.123620 9.133871 2.510060 10.488922 10.501125 27 C 8.072760 7.528446 2.483907 9.379315 8.906632 28 C 10.312719 10.122477 3.780503 11.670738 11.502620 29 C 9.391432 8.693894 3.763537 10.679782 10.060447 30 C 10.434091 9.927455 4.269712 11.758894 11.304752 31 C 11.781765 11.146799 5.704915 13.091560 12.513644 32 H 2.751927 3.850035 4.310123 3.981660 4.820203 33 H 4.138132 4.472480 3.618157 5.461286 5.724493 34 H 2.923808 4.160707 4.696601 4.203031 5.158414 35 H 4.565810 3.833896 4.109530 5.587760 4.990382 36 H 3.377853 3.005261 5.356394 4.164656 3.854493 37 H 4.558889 4.630795 4.321861 5.527159 5.584715 38 H 3.997520 2.873332 4.912441 5.045680 4.187601 39 H 3.350683 1.082981 6.586855 3.865955 2.145486 40 H 2.151598 3.865393 8.647048 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411916 4.634014 7.088788 4.058821 5.147558 43 H 7.572316 8.317324 2.212292 8.917380 9.574538 44 H 5.567529 4.712714 8.037157 6.062600 5.266655 45 H 9.261739 9.535068 2.740360 10.627618 10.875139 46 H 7.295564 6.557473 2.672964 8.559978 7.927322 47 H 11.252222 11.157566 4.654903 12.617886 12.535420 48 H 9.716644 8.764529 4.630724 10.951163 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793617 8.843796 0.000000 24 C 7.841099 2.537991 9.782997 0.000000 25 C 2.091132 7.715579 5.337632 8.014500 0.000000 26 C 8.966733 3.031836 11.090275 1.400496 9.217645 27 C 7.909568 3.763449 9.720910 1.400251 7.721106 28 C 9.996831 4.411926 12.188685 2.421670 10.036223 29 C 9.057043 4.946479 10.951182 2.421943 8.675949 30 C 10.038488 5.208139 12.127058 2.794185 9.791567 31 C 11.270296 6.619390 13.398722 4.229410 10.871893 32 H 4.832635 4.221260 4.845955 5.693921 5.970424 33 H 3.239209 3.841007 6.110762 4.615181 3.884416 34 H 2.644659 4.517352 5.147154 5.954825 4.136157 35 H 6.343087 4.880186 5.736302 4.917824 6.513312 36 H 6.020110 5.791844 4.338282 6.412956 6.495573 37 H 6.910561 4.657274 5.956009 5.393531 7.551895 38 H 3.705133 5.655967 5.087986 5.587565 3.185210 39 H 4.597545 7.261062 3.369265 7.389154 4.185258 40 H 4.720478 8.515654 2.161347 9.973180 6.024606 41 H 5.585744 9.420160 2.144185 9.811629 5.310996 42 H 1.080328 6.933981 4.875616 8.211465 3.150495 43 H 7.625584 1.079879 9.813996 2.942748 8.520101 44 H 3.135364 8.552949 5.900870 8.604898 1.080400 45 H 9.182723 2.744875 11.344052 2.162148 9.658408 46 H 7.219780 4.025227 8.806447 2.146490 6.912229 47 H 10.897060 5.075223 13.184309 3.404367 10.998812 48 H 9.324296 5.884764 11.092356 3.404938 8.705187 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804002 6.148842 8.073790 7.527306 8.390853 33 H 5.755574 4.825291 6.829802 6.063686 6.962621 34 H 7.021084 6.359723 8.228114 7.669666 8.514537 35 H 6.211705 4.761132 7.162910 5.941659 7.047810 36 H 7.669617 6.422107 8.738470 7.660699 8.735804 37 H 6.492775 5.654312 7.607117 6.900949 7.786367 38 H 6.947051 5.176070 7.788350 6.252135 7.487592 39 H 8.782183 6.970313 9.663049 8.043107 9.335718 40 H 11.150577 10.206524 12.381120 11.534242 12.557954 41 H 11.193362 9.448710 12.122124 10.523923 11.818891 42 H 9.268776 8.446013 10.381111 9.651147 10.555513 43 H 2.929761 4.299336 4.258232 5.300089 5.283157 44 H 9.811759 8.160988 10.523039 8.996688 10.151512 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276891 3.312134 0.000000 34 H 9.878772 2.593866 1.778320 0.000000 35 H 8.297162 3.058463 4.282390 4.730454 0.000000 36 H 10.023459 2.492838 4.743552 4.531051 1.775913 37 H 9.105286 2.474572 4.897819 4.856648 1.774434 38 H 8.654456 4.034882 2.571811 3.478963 3.480638 39 H 10.486106 4.305557 4.508530 4.617702 3.518809 40 H 13.917326 4.512078 6.141393 4.678336 6.463635 41 H 12.964241 5.796001 6.571737 6.158342 5.545985 42 H 11.835590 4.756170 3.632458 2.540781 6.741895 43 H 6.623125 5.156665 4.671510 5.291639 5.938287 44 H 11.136628 6.907493 4.774631 5.187816 7.120299 45 H 4.583694 6.828582 6.010806 7.074281 6.644120 46 H 4.597578 5.588918 4.280032 5.824652 3.959249 47 H 2.675652 8.947833 7.744612 9.086294 8.163086 48 H 2.675797 8.059337 6.514250 8.172690 6.186878 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815209 0.000000 39 H 3.149867 4.689407 2.394783 0.000000 40 H 4.973090 6.181362 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734764 2.494156 4.297952 42 H 6.246247 7.042843 4.522380 5.255250 4.317006 43 H 6.830490 5.623944 6.644453 8.318938 9.355290 44 H 7.183226 8.308081 3.709121 4.560071 6.823414 45 H 7.949773 6.655581 7.499308 9.293993 11.201522 46 H 5.630197 5.099434 4.217326 5.943331 9.439481 47 H 9.706568 8.493237 8.834706 10.723941 13.291024 48 H 7.930893 7.348513 6.307312 8.008316 11.862896 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463369 7.604952 0.000000 44 H 5.541750 4.166382 9.360454 0.000000 45 H 11.636931 9.362832 2.295629 10.334232 0.000000 46 H 8.425471 7.825470 4.765752 7.322088 4.294797 47 H 13.175196 11.234748 4.715178 11.495852 2.455002 48 H 10.459459 10.012016 6.316016 8.902695 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627305 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 3103.0281909357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9860708188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003403 -0.000002214 2 9 0.000000366 -0.000002186 -0.000000417 3 9 -0.000000348 0.000001947 0.000000407 4 8 -0.000000265 0.000001619 0.000000583 5 7 0.000000177 -0.000000826 0.000003118 6 7 -0.000000002 -0.000000349 -0.000001569 7 7 -0.000000013 0.000000595 0.000003999 8 7 0.000000197 -0.000000689 0.000005569 9 7 -0.000000379 0.000001867 -0.000000472 10 6 -0.000000060 0.000000183 0.000000210 11 6 -0.000000036 -0.000000294 -0.000001731 12 6 0.000000284 -0.000001375 0.000001438 13 6 -0.000000076 0.000000651 0.000000211 14 6 -0.000000241 0.000001125 -0.000002983 15 6 0.000000271 -0.000001233 -0.000001854 16 6 0.000000150 -0.000000574 -0.000000033 17 6 -0.000000369 0.000002314 0.000000551 18 6 0.000000187 -0.000001475 -0.000001795 19 6 -0.000000032 -0.000000172 -0.000000040 20 6 -0.000000473 0.000002790 0.000000622 21 6 0.000000321 -0.000001664 0.000004113 22 6 0.000000489 -0.000003186 -0.000002032 23 6 -0.000000222 0.000001500 0.000000377 24 6 0.000000121 -0.000000781 -0.000001495 25 6 0.000000105 0.000000480 0.000005364 26 6 0.000000201 -0.000001695 -0.000001927 27 6 -0.000000207 0.000000814 -0.000000736 28 6 0.000000123 -0.000001068 -0.000001598 29 6 -0.000000327 0.000001556 -0.000000575 30 6 -0.000000130 0.000000604 -0.000000962 31 6 -0.000000061 0.000001383 -0.000000794 32 1 0.000000180 -0.000001356 -0.000002110 33 1 0.000000275 -0.000001448 0.000001571 34 1 0.000000447 -0.000002483 0.000001047 35 1 -0.000000413 0.000002112 -0.000002641 36 1 -0.000000340 0.000001697 -0.000002965 37 1 -0.000000196 0.000000679 -0.000004316 38 1 -0.000000255 0.000001763 0.000001850 39 1 -0.000000546 0.000003309 0.000000770 40 1 0.000000197 -0.000001144 -0.000000210 41 1 -0.000000679 0.000004101 0.000000890 42 1 0.000000544 -0.000002774 0.000003606 43 1 0.000000658 -0.000004239 -0.000002232 44 1 -0.000000152 0.000001592 0.000006379 45 1 0.000000464 -0.000002932 -0.000002523 46 1 -0.000000276 0.000001588 -0.000000435 47 1 0.000000277 -0.000001746 -0.000002030 48 1 -0.000000476 0.000002826 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001755 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 0.000000038 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 5.91D-12 DEPred=-8.14D-12 R=-7.26D-01 Trust test=-7.26D-01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.70804833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90718 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.486343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702658 2.596022 2 9 0 -3.549737 -0.996908 1.767334 3 9 0 -6.992074 -0.956237 -1.398016 4 8 0 -0.814858 0.235585 -1.266438 5 7 0 -2.117978 2.018921 0.700399 6 7 0 1.555440 -1.053183 0.250008 7 7 0 -1.848154 2.725549 -0.421947 8 7 0 -3.657525 3.572054 0.623981 9 7 0 8.632050 0.992299 -1.669876 10 6 0 -1.513917 -0.222743 -0.135145 11 6 0 -0.878894 -1.581468 0.288210 12 6 0 -1.366025 0.817225 1.003257 13 6 0 -2.998721 -0.432975 -0.467662 14 6 0 -0.818779 -2.562065 -0.887485 15 6 0 0.489164 -1.409265 0.897561 16 6 0 -3.943088 -0.804512 0.487837 17 6 0 -3.470896 -0.248775 -1.767167 18 6 0 2.658558 -0.984804 1.075105 19 6 0 -5.286274 -0.986575 0.208992 20 6 0 -4.810136 -0.420917 -2.100102 21 6 0 -3.202385 2.529645 1.300657 22 6 0 2.416979 -1.301297 2.383374 23 6 0 -5.695608 -0.786904 -1.100022 24 6 0 3.953512 -0.574080 0.498797 25 6 0 -2.798439 3.644448 -0.421805 26 6 0 5.151758 -0.726336 1.207610 27 6 0 3.989656 -0.016985 -0.785352 28 6 0 6.357019 -0.323118 0.655850 29 6 0 5.189558 0.387734 -1.348611 30 6 0 6.378873 0.237087 -0.626862 31 6 0 7.624954 0.654482 -1.203870 32 1 0 -1.530689 -1.998298 1.060824 33 1 0 -0.311706 1.081030 1.105849 34 1 0 -1.733436 0.429169 1.952125 35 1 0 -0.159708 -2.178731 -1.667188 36 1 0 -1.814763 -2.714494 -1.309956 37 1 0 -0.436482 -3.527473 -0.547856 38 1 0 -1.011849 1.182583 -1.366740 39 1 0 -2.757876 0.030819 -2.532854 40 1 0 -5.983275 -1.271798 0.986493 41 1 0 -5.164117 -0.275497 -3.113355 42 1 0 -3.611512 2.120432 2.212944 43 1 0 3.101840 -1.308173 3.218274 44 1 0 -2.866337 4.390508 -1.200297 45 1 0 5.152427 -1.174186 2.195076 46 1 0 3.063233 0.096726 -1.335552 47 1 0 7.280161 -0.445773 1.210602 48 1 0 5.209103 0.820751 -2.342249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600392 4.266424 6.292516 0.000000 5 N 5.073559 3.504783 6.083726 2.957509 0.000000 6 N 2.560131 5.326188 8.705480 3.094971 4.809852 7 N 5.960952 4.641661 6.400638 2.825029 1.353436 8 N 7.158815 4.711082 5.976045 4.773517 2.188211 9 N 9.348244 12.812778 15.747506 9.485750 11.056006 10 C 3.851200 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372224 2.392219 3.829886 12 C 3.662998 2.939981 6.368964 2.406991 1.449562 13 C 5.014522 2.369989 4.133550 2.419560 2.855148 14 C 3.920970 4.117756 6.399133 2.823202 5.019435 15 C 1.745161 4.152019 7.838612 3.014780 4.311442 16 C 5.233944 1.352351 3.588283 3.734315 3.368677 17 C 6.250863 3.613670 3.610466 2.745883 3.614099 18 C 2.534430 6.246779 9.962522 4.363117 5.654915 19 C 6.542095 2.333259 2.343746 4.864580 4.394609 20 C 7.399412 4.108215 2.353794 4.133792 4.587300 21 C 5.942314 3.574215 5.813429 4.189627 1.340555 22 C 1.715644 6.006151 10.146342 5.111546 5.867034 23 C 7.497145 3.587561 1.341007 4.989479 4.890154 24 C 3.981741 7.621464 11.115296 5.148686 6.605097 25 C 7.097851 5.186421 6.301259 4.033404 2.089188 26 C 4.705954 8.723675 12.422350 6.530445 7.787346 27 C 4.968841 8.019906 11.038838 4.835141 6.607236 28 C 6.079921 9.991656 13.521002 7.446016 8.792764 29 C 6.287148 9.380917 12.255646 6.006905 7.762686 30 C 6.759633 10.287478 13.446224 7.222107 8.782542 31 C 8.190716 11.680276 14.706788 8.450432 10.020612 32 H 2.775463 2.361883 6.079351 3.304361 4.075889 33 H 3.335201 3.903874 7.419374 2.568207 2.075247 34 H 3.345034 2.316633 6.387180 3.352672 2.059613 35 H 4.387729 4.968394 6.946090 2.533524 5.201977 36 H 4.787801 3.928098 5.468434 3.115233 5.151572 37 H 3.827741 4.632085 7.092941 3.849693 5.928580 38 H 5.213118 4.584046 6.351270 0.972456 2.489187 39 H 6.457842 4.491645 4.493391 2.328317 3.849148 40 H 6.948555 2.570483 2.608283 5.836132 5.084407 41 H 8.352197 5.191126 2.597541 4.752722 5.393333 42 H 5.821959 3.149633 5.825215 4.845619 2.128084 43 H 2.452566 6.815100 11.105003 6.151126 6.682496 44 H 8.044101 6.188547 6.756366 4.634256 3.130034 45 H 4.439711 8.714473 12.666757 7.041166 8.080148 46 H 4.897774 7.386157 10.110482 3.881192 5.889388 47 H 6.780734 10.858194 14.517650 8.492897 9.729340 48 H 7.108158 9.844278 12.366000 6.147185 8.023679 6 7 8 9 10 6 N 0.000000 7 N 5.129795 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612382 10.695615 12.765209 0.000000 10 C 3.202956 2.981006 4.424004 10.333072 0.000000 11 C 2.491290 4.471485 5.864497 10.045717 1.558402 12 C 3.549757 2.430094 3.603319 10.350739 1.548989 13 C 4.651891 3.361869 4.203090 11.779285 1.536036 14 C 3.034392 5.406959 6.926069 10.127379 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509285 4.204496 4.387985 12.884811 2.574380 17 C 5.475411 3.645478 4.511225 12.166801 2.548321 18 C 1.379250 6.026470 7.801370 6.864872 4.410781 19 C 6.842162 5.098884 4.858615 14.183294 3.864265 20 C 6.814935 4.635707 4.969201 13.523115 3.842575 21 C 6.047927 2.199929 1.323503 12.298023 3.533850 22 C 2.314101 6.502052 7.984022 7.766371 4.791468 23 C 7.380460 5.253571 5.111407 14.448947 4.328487 24 C 2.458085 6.737556 8.667987 5.389379 5.515261 25 C 6.440135 1.321899 1.355337 11.800325 4.085014 26 C 3.735951 7.973063 9.819381 4.831777 6.818198 27 C 2.840965 6.460153 8.564274 4.832480 5.545667 28 C 4.873690 8.819347 10.745439 3.509286 7.911219 29 C 4.223580 7.473518 9.607387 3.509909 6.839719 30 C 5.069438 8.597582 10.649690 2.595193 7.921450 31 C 6.470616 9.728335 11.796084 1.159968 9.242871 32 H 3.327892 4.961263 5.978553 10.939911 2.140846 33 H 2.962021 2.720161 4.199036 9.365004 2.164533 34 H 3.988894 3.304957 3.917118 10.994513 2.197698 35 H 2.807887 5.334176 7.110253 9.346146 2.829651 36 H 4.068380 5.512145 6.830562 11.090796 2.771193 37 H 3.275127 6.411627 7.883629 10.194388 3.500348 38 H 3.768753 1.993185 4.083154 9.650538 1.934901 39 H 5.246339 3.541905 4.828594 11.462966 2.713067 40 H 7.577759 5.921293 5.385483 15.026315 4.725859 41 H 7.554433 5.219729 5.571459 13.929292 4.711314 42 H 6.373566 3.227731 2.152703 12.893944 3.924780 43 H 3.356631 7.350141 8.731323 7.731067 5.807649 44 H 7.161653 2.101098 2.150310 11.999218 4.923990 45 H 4.090996 8.429999 10.129679 5.633763 7.125681 46 H 2.471787 5.645097 7.815770 5.650269 4.742715 47 H 5.836447 9.800441 11.667049 3.491820 8.899247 48 H 4.855993 7.557823 9.746039 3.492576 7.152565 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900028 3.870700 2.495206 0.000000 16 C 3.167459 3.088194 1.393861 3.839507 4.492044 17 C 3.566387 3.638968 1.394844 3.627517 4.912188 18 C 3.672707 4.410186 5.889775 4.293179 2.217647 19 C 4.448053 4.387813 2.448925 4.862401 5.831680 20 C 4.744004 4.798513 2.438489 4.688911 6.168096 21 C 4.829587 2.528448 3.456234 6.032832 5.413413 22 C 3.915480 4.550163 6.181601 4.770554 2.436343 23 C 5.075357 5.073686 2.792552 5.194211 6.529095 24 C 4.940782 5.521566 7.020506 5.352441 3.585841 25 C 5.612394 3.475025 4.082596 6.531211 6.171635 26 C 6.159976 6.701182 8.326037 6.588371 4.722531 27 C 5.225219 5.707745 7.007951 5.441407 4.126025 28 C 7.353709 7.814505 9.423598 7.673776 5.972424 29 C 6.586580 6.977923 8.276324 6.709252 5.510734 30 C 7.537883 7.935824 9.402850 7.727184 6.302619 31 C 8.918587 9.259352 10.704533 9.041177 7.719751 32 H 1.093397 2.820922 2.634696 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183617 2.624185 34 H 2.746182 1.089004 2.863496 4.224626 3.071139 35 H 2.167379 4.190731 3.542106 1.090530 2.755186 36 H 2.171114 4.245629 2.704911 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726327 38 H 3.224362 2.424008 2.714043 3.780126 3.754701 39 H 3.753458 3.880691 2.130288 3.631857 4.938103 40 H 5.161221 5.067868 3.424289 5.643457 6.474510 41 H 5.624887 5.706667 3.422490 5.391184 7.023708 42 H 4.987571 2.864245 3.752472 6.271985 5.568172 43 H 4.950374 5.420834 7.181152 5.813841 3.495997 44 H 6.467618 4.458131 4.880601 7.254559 7.021237 45 H 6.338679 6.919276 8.607019 6.861756 4.846114 46 H 4.581845 5.060384 6.146633 4.726516 3.725673 47 H 8.289197 8.740406 10.414996 8.629802 6.866145 48 H 7.053628 7.377312 8.512007 7.063649 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796356 0.000000 19 C 1.383854 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510829 4.147681 6.837608 4.230618 4.780778 22 C 6.655097 7.280238 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634954 1.385979 1.384980 24 C 7.899969 7.769315 1.475714 9.253529 9.142170 25 C 4.683046 4.173654 7.310918 5.294677 4.836403 26 C 9.123618 9.133867 2.510061 10.488922 10.501122 27 C 8.072771 7.528447 2.483907 9.379323 8.906630 28 C 10.312719 10.122473 3.780505 11.670738 11.502616 29 C 9.391443 8.693894 3.763538 10.679790 10.060444 30 C 10.434096 9.927453 4.269714 11.758897 11.304748 31 C 11.781771 11.146796 5.704916 13.091564 12.513639 32 H 2.751928 3.850035 4.310124 3.981661 4.820203 33 H 4.138133 4.472481 3.618160 5.461288 5.724494 34 H 2.923811 4.160710 4.696604 4.203035 5.158418 35 H 4.565805 3.833887 4.109532 5.587752 4.990371 36 H 3.377848 3.005260 5.356394 4.164649 3.854489 37 H 4.558888 4.630793 4.321857 5.527157 5.584712 38 H 3.997520 2.873333 4.912439 5.045681 4.187603 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411925 4.634026 7.088790 4.058835 5.147574 43 H 7.572316 8.317319 2.212293 8.917380 9.574534 44 H 5.567533 4.712726 8.037157 6.062608 5.266670 45 H 9.261734 9.535065 2.740362 10.627616 10.875138 46 H 7.295582 6.557477 2.672964 8.559990 7.927322 47 H 11.252218 11.157560 4.654904 12.617884 12.535416 48 H 9.716659 8.764530 4.630724 10.951173 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793633 8.843795 0.000000 24 C 7.841107 2.537993 9.782997 0.000000 25 C 2.091133 7.715569 5.337644 8.014508 0.000000 26 C 8.966704 3.031833 11.090274 1.400496 9.217612 27 C 7.909628 3.763456 9.720912 1.400251 7.721171 28 C 9.996811 4.411925 12.188683 2.421671 10.036201 29 C 9.057103 4.946486 10.951182 2.421943 8.676016 30 C 10.038509 5.208143 12.127058 2.794186 9.791589 31 C 11.270322 6.619395 13.398721 4.229411 10.871920 32 H 4.832635 4.221260 4.845955 5.693921 5.970424 33 H 3.239207 3.840999 6.110764 4.615192 3.884415 34 H 2.644660 4.517348 5.147158 5.954834 4.136158 35 H 6.343090 4.880191 5.736292 4.917822 6.513316 36 H 6.020116 5.791845 4.338275 6.412953 6.495581 37 H 6.910564 4.657275 5.956006 5.393520 7.551899 38 H 3.705137 5.655959 5.087988 5.587567 3.185214 39 H 4.597556 7.261057 3.369265 7.389151 4.185270 40 H 4.720489 8.515657 2.161347 9.973184 6.024613 41 H 5.585761 9.420155 2.144186 9.811624 5.311012 42 H 1.080328 6.933973 4.875633 8.211473 3.150495 43 H 7.625573 1.079879 9.813994 2.942752 8.520090 44 H 3.135364 8.552939 5.900884 8.604906 1.080400 45 H 9.182660 2.744866 11.344052 2.162148 9.658342 46 H 7.219881 4.025236 8.806451 2.146489 6.912342 47 H 10.897018 5.075219 13.184306 3.404368 10.998765 48 H 9.324388 5.884773 11.092357 3.404938 8.705291 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755551 4.825349 6.829789 6.063740 6.962642 34 H 7.021067 6.359765 8.228105 7.669708 8.514554 35 H 6.211729 4.761092 7.162928 5.941622 7.047801 36 H 7.669637 6.422075 8.738484 7.660667 8.735796 37 H 6.492800 5.654258 7.607132 6.900897 7.786349 38 H 6.947035 5.176101 7.788338 6.252164 7.487600 39 H 8.782179 6.970311 9.663044 8.043104 9.335713 40 H 11.150577 10.206534 12.381121 11.534251 12.557960 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268747 8.446069 10.381092 9.651204 10.555533 43 H 2.929755 4.299350 4.258232 5.300104 5.283166 44 H 9.811726 8.161054 10.523015 8.996757 10.151534 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276915 3.312131 0.000000 34 H 9.878792 2.593862 1.778320 0.000000 35 H 8.297151 3.058463 4.282391 4.730453 0.000000 36 H 10.023448 2.492837 4.743554 4.531049 1.775912 37 H 9.105265 2.474574 4.897817 4.856646 1.774434 38 H 8.654465 4.034882 2.571811 3.478964 3.480638 39 H 10.486101 4.305558 4.508530 4.617705 3.518802 40 H 13.917332 4.512078 6.141395 4.678340 6.463628 41 H 12.964233 5.796000 6.571738 6.158346 5.545973 42 H 11.835615 4.756169 3.632456 2.540781 6.741897 43 H 6.623135 5.156664 4.671502 5.291633 5.938291 44 H 11.136655 6.907494 4.774630 5.187817 7.120304 45 H 4.583693 6.828597 6.010755 7.074241 6.644168 46 H 4.597578 5.588906 4.280130 5.824721 3.959171 47 H 2.675653 8.947840 7.744582 9.086270 8.163116 48 H 2.675797 8.059326 6.514327 8.172749 6.186818 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815210 0.000000 39 H 3.149871 4.689406 2.394784 0.000000 40 H 4.973082 6.181360 6.023020 4.948314 0.000000 41 H 4.518753 6.285513 4.734765 2.494155 4.297952 42 H 6.246250 7.042844 4.522383 5.255261 4.317020 43 H 6.830490 5.623944 6.644445 8.318933 9.355291 44 H 7.183237 8.308087 3.709126 4.560084 6.823420 45 H 7.949814 6.655640 7.499280 9.293990 11.201520 46 H 5.630139 5.099342 4.217387 5.943332 9.439495 47 H 9.706594 8.493270 8.834685 10.723935 13.291022 48 H 7.930843 7.348437 6.307359 8.008313 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043222 0.000000 43 H 10.463365 7.604940 0.000000 44 H 5.541769 4.166383 9.360442 0.000000 45 H 11.636932 9.362770 2.295603 10.334165 0.000000 46 H 8.425463 7.825563 4.765770 7.322204 4.294797 47 H 13.175191 11.234707 4.715172 11.495802 2.455000 48 H 10.459448 10.012102 6.316034 8.902806 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833681 0.0627304 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 3103.0275014565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853813787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3423 3147. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000408 -0.000003383 -0.000002415 2 9 0.000000314 -0.000002204 -0.000000458 3 9 -0.000000330 0.000001932 0.000000428 4 8 -0.000000234 0.000001643 0.000000520 5 7 0.000000173 -0.000001004 0.000003220 6 7 0.000000207 -0.000000493 -0.000001460 7 7 0.000000131 0.000000567 0.000003800 8 7 0.000000142 -0.000001047 0.000005316 9 7 -0.000000420 0.000001912 -0.000000495 10 6 -0.000000037 0.000000136 0.000000294 11 6 0.000000101 -0.000000470 -0.000001700 12 6 0.000000176 -0.000001201 0.000001350 13 6 -0.000000145 0.000000718 -0.000000154 14 6 -0.000000264 0.000001034 -0.000003128 15 6 0.000000079 -0.000001122 -0.000001549 16 6 0.000000005 -0.000000605 0.000000245 17 6 -0.000000321 0.000002371 0.000000662 18 6 -0.000000049 -0.000001455 -0.000001847 19 6 0.000000143 -0.000000149 0.000000086 20 6 -0.000000550 0.000002737 0.000000668 21 6 0.000000445 -0.000001431 0.000004105 22 6 0.000000652 -0.000003120 -0.000001987 23 6 -0.000000191 0.000001587 0.000000192 24 6 0.000000238 -0.000000806 -0.000001419 25 6 -0.000000022 0.000000691 0.000005761 26 6 0.000000384 -0.000001661 -0.000001979 27 6 -0.000000152 0.000000992 -0.000001011 28 6 -0.000000007 -0.000001100 -0.000001590 29 6 -0.000000282 0.000001492 -0.000000377 30 6 -0.000000149 0.000000704 -0.000001126 31 6 -0.000000174 0.000001243 -0.000000663 32 1 0.000000260 -0.000001373 -0.000002106 33 1 0.000000295 -0.000001440 0.000001579 34 1 0.000000407 -0.000002471 0.000001027 35 1 -0.000000416 0.000002119 -0.000002609 36 1 -0.000000348 0.000001702 -0.000002971 37 1 -0.000000225 0.000000697 -0.000004320 38 1 -0.000000290 0.000001775 0.000001862 39 1 -0.000000503 0.000003281 0.000000777 40 1 0.000000175 -0.000001160 -0.000000209 41 1 -0.000000704 0.000004094 0.000000885 42 1 0.000000508 -0.000002694 0.000003645 43 1 0.000000729 -0.000004240 -0.000002274 44 1 -0.000000130 0.000001546 0.000006363 45 1 0.000000436 -0.000003033 -0.000002488 46 1 -0.000000257 0.000001602 -0.000000402 47 1 0.000000284 -0.000001784 -0.000002050 48 1 -0.000000489 0.000002873 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001758 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 0.000000054 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -3.46D-11 DEPred=-2.49D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.43123683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 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1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 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2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 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-0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.388429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702656 2.596025 2 9 0 -3.549734 -0.996904 1.767338 3 9 0 -6.992076 -0.956232 -1.398006 4 8 0 -0.814858 0.235578 -1.266441 5 7 0 -2.117977 2.018923 0.700389 6 7 0 1.555441 -1.053183 0.250010 7 7 0 -1.848152 2.725546 -0.421961 8 7 0 -3.657533 3.572046 0.623955 9 7 0 8.632049 0.992310 -1.669869 10 6 0 -1.513916 -0.222746 -0.135145 11 6 0 -0.878893 -1.581468 0.288215 12 6 0 -1.366024 0.817228 1.003252 13 6 0 -2.998720 -0.432977 -0.467660 14 6 0 -0.818779 -2.562070 -0.887477 15 6 0 0.489166 -1.409264 0.897566 16 6 0 -3.943087 -0.804510 0.487842 17 6 0 -3.470897 -0.248779 -1.767164 18 6 0 2.658559 -0.984804 1.075106 19 6 0 -5.286274 -0.986570 0.208999 20 6 0 -4.810138 -0.420918 -2.100097 21 6 0 -3.202389 2.529644 1.300640 22 6 0 2.416982 -1.301296 2.383376 23 6 0 -5.695609 -0.786901 -1.100014 24 6 0 3.953514 -0.574081 0.498798 25 6 0 -2.798442 3.644440 -0.421827 26 6 0 5.151763 -0.726374 1.207596 27 6 0 3.989652 -0.016947 -0.785335 28 6 0 6.357024 -0.323152 0.655837 29 6 0 5.189554 0.387774 -1.348592 30 6 0 6.378874 0.237092 -0.626858 31 6 0 7.624954 0.654489 -1.203864 32 1 0 -1.530688 -1.998297 1.060831 33 1 0 -0.311705 1.081034 1.105843 34 1 0 -1.733435 0.429176 1.952122 35 1 0 -0.159705 -2.178740 -1.667180 36 1 0 -1.814763 -2.714497 -1.309950 37 1 0 -0.436486 -3.527478 -0.547844 38 1 0 -1.011848 1.182576 -1.366746 39 1 0 -2.757878 0.030812 -2.532852 40 1 0 -5.983274 -1.271790 0.986502 41 1 0 -5.164121 -0.275500 -3.113350 42 1 0 -3.611518 2.120435 2.212928 43 1 0 3.101845 -1.308170 3.218274 44 1 0 -2.866341 4.390495 -1.200323 45 1 0 5.152435 -1.174256 2.195047 46 1 0 3.063226 0.096791 -1.335524 47 1 0 7.280170 -0.445837 1.210577 48 1 0 5.209095 0.820822 -2.342217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600394 4.266424 6.292515 0.000000 5 N 5.073564 3.504785 6.083720 2.957508 0.000000 6 N 2.560131 5.326187 8.705481 3.094971 4.809852 7 N 5.960957 4.641663 6.400633 2.825028 1.353436 8 N 7.158822 4.711077 5.976019 4.773512 2.188211 9 N 9.348242 12.812775 15.747508 9.485750 11.055999 10 C 3.851201 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392220 3.829887 12 C 3.663004 2.939981 6.368961 2.406991 1.449562 13 C 5.014524 2.369989 4.133549 2.419560 2.855146 14 C 3.920970 4.117755 6.399137 2.823201 5.019435 15 C 1.745161 4.152018 7.838614 3.014781 4.311442 16 C 5.233945 1.352351 3.588283 3.734315 3.368675 17 C 6.250865 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246778 9.962523 4.363118 5.654917 19 C 6.542095 2.333259 2.343746 4.864580 4.394605 20 C 7.399415 4.108216 2.353794 4.133792 4.587295 21 C 5.942321 3.574213 5.813411 4.189624 1.340555 22 C 1.715645 6.006152 10.146344 5.111549 5.867040 23 C 7.497147 3.587561 1.341007 4.989478 4.890148 24 C 3.981740 7.621463 11.115297 5.148687 6.605097 25 C 7.097857 5.186420 6.301244 4.033400 2.089188 26 C 4.705954 8.723677 12.422352 6.530450 7.787364 27 C 4.968839 8.019900 11.038839 4.835136 6.607214 28 C 6.079920 9.991658 13.521003 7.446020 8.792778 29 C 6.287146 9.380911 12.255647 6.006902 7.762665 30 C 6.759632 10.287476 13.446226 7.222107 8.782538 31 C 8.190714 11.680273 14.706790 8.450433 10.020607 32 H 2.775462 2.361882 6.079353 3.304361 4.075890 33 H 3.335207 3.903874 7.419371 2.568207 2.075247 34 H 3.345040 2.316633 6.387176 3.352672 2.059612 35 H 4.387726 4.968395 6.946098 2.533525 5.201978 36 H 4.787801 3.928098 5.468438 3.115228 5.151569 37 H 3.827740 4.632082 7.092943 3.849694 5.928580 38 H 5.213121 4.584046 6.351268 0.972456 2.489185 39 H 6.457844 4.491645 4.493392 2.328316 3.849143 40 H 6.948556 2.570484 2.608283 5.836132 5.084405 41 H 8.352200 5.191126 2.597541 4.752722 5.393327 42 H 5.821968 3.149630 5.825195 4.845616 2.128084 43 H 2.452567 6.815101 11.105005 6.151129 6.682503 44 H 8.044106 6.188546 6.756350 4.634252 3.130033 45 H 4.439711 8.714478 12.666756 7.041173 8.080179 46 H 4.897772 7.386146 10.110482 3.881181 5.889345 47 H 6.780734 10.858198 14.517652 8.492904 9.729363 48 H 7.108156 9.844270 12.366003 6.147179 8.023645 6 7 8 9 10 6 N 0.000000 7 N 5.129794 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612382 10.695607 12.765206 0.000000 10 C 3.202956 2.981006 4.423999 10.333071 0.000000 11 C 2.491290 4.471486 5.864493 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350734 1.548989 13 C 4.651892 3.361869 4.203078 11.779285 1.536036 14 C 3.034392 5.406958 6.926062 10.127384 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509284 4.204496 4.387973 12.884810 2.574380 17 C 5.475412 3.645474 4.511206 12.166803 2.548321 18 C 1.379249 6.026471 7.801374 6.864871 4.410782 19 C 6.842162 5.098882 4.858597 14.183294 3.864265 20 C 6.814937 4.635702 4.969177 13.523118 3.842575 21 C 6.047928 2.199929 1.323503 12.298019 3.533846 22 C 2.314101 6.502057 7.984031 7.766369 4.791470 23 C 7.380461 5.253567 5.111384 14.448949 4.328487 24 C 2.458086 6.737556 8.667990 5.389378 5.515261 25 C 6.440134 1.321899 1.355336 11.800319 4.085011 26 C 3.735948 7.973081 9.819406 4.831777 6.818202 27 C 2.840969 6.460129 8.564251 4.832479 5.545661 28 C 4.873688 8.819361 10.745461 3.509287 7.911222 29 C 4.223584 7.473495 9.607365 3.509909 6.839715 30 C 5.069438 8.597578 10.649690 2.595193 7.921450 31 C 6.470616 9.728329 11.796082 1.159968 9.242870 32 H 3.327891 4.961264 5.978549 10.939912 2.140846 33 H 2.962021 2.720161 4.199038 9.364998 2.164533 34 H 3.988895 3.304957 3.917118 10.994508 2.197698 35 H 2.807885 5.334177 7.110248 9.346149 2.829652 36 H 4.068380 5.512141 6.830549 11.090800 2.771191 37 H 3.275131 6.411627 7.883622 10.194399 3.500348 38 H 3.768752 1.993184 4.083149 9.650536 1.934901 39 H 5.246341 3.541900 4.828576 11.462969 2.713067 40 H 7.577759 5.921292 5.385468 15.026315 4.725859 41 H 7.554436 5.219723 5.571433 13.929297 4.711314 42 H 6.373567 3.227732 2.152702 12.893941 3.924777 43 H 3.356631 7.350146 8.731334 7.731061 5.807652 44 H 7.161652 2.101098 2.150310 11.999213 4.923987 45 H 4.090989 8.430030 10.129721 5.633764 7.125687 46 H 2.471795 5.645049 7.815724 5.650269 4.742704 47 H 5.836444 9.800465 11.667084 3.491821 8.899252 48 H 4.855998 7.557784 9.745999 3.492574 7.152557 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532138 3.910754 3.075944 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839508 4.492044 17 C 3.566389 3.638965 1.394844 3.627520 4.912190 18 C 3.672706 4.410188 5.889775 4.293178 2.217647 19 C 4.448054 4.387811 2.448925 4.862404 5.831680 20 C 4.744007 4.798511 2.438489 4.688916 6.168098 21 C 4.829585 2.528447 3.456225 6.032828 5.413413 22 C 3.915481 4.550167 6.181603 4.770554 2.436343 23 C 5.075359 5.073684 2.792551 5.194215 6.529096 24 C 4.940782 5.521566 7.020506 5.352442 3.585841 25 C 5.612392 3.475025 4.082590 6.531207 6.171635 26 C 6.159972 6.701195 8.326040 6.588360 4.722528 27 C 5.225224 5.707728 7.007949 5.441424 4.126028 28 C 7.353706 7.814514 9.423601 7.673768 5.972423 29 C 6.586584 6.977908 8.276322 6.709267 5.510737 30 C 7.537884 7.935821 9.402851 7.727188 6.302620 31 C 8.918588 9.259348 10.704533 9.041182 7.719751 32 H 1.093397 2.820924 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071141 35 H 2.167379 4.190732 3.542110 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726330 38 H 3.224363 2.424007 2.714043 3.780125 3.754702 39 H 3.753459 3.880688 2.130287 3.631859 4.938105 40 H 5.161222 5.067867 3.424289 5.643459 6.474510 41 H 5.624889 5.706664 3.422489 5.391189 7.023711 42 H 4.987569 2.864246 3.752464 6.271982 5.568173 43 H 4.950375 5.420839 7.181154 5.813841 3.495998 44 H 6.467615 4.458131 4.880594 7.254553 7.021237 45 H 6.338671 6.919299 8.607023 6.861733 4.846109 46 H 4.581853 5.060351 6.146628 4.726547 3.725678 47 H 8.289193 8.740423 10.415000 8.629788 6.866142 48 H 7.053635 7.377287 8.512004 7.063674 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796357 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510820 4.147668 6.837612 4.230605 4.780762 22 C 6.655098 7.280241 1.367515 8.010438 8.550314 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899969 7.769317 1.475714 9.253529 9.142172 25 C 4.683040 4.173641 7.310921 5.294667 4.836387 26 C 9.123620 9.133869 2.510061 10.488923 10.501124 27 C 8.072768 7.528448 2.483908 9.379321 8.906632 28 C 10.312721 10.122475 3.780504 11.670740 11.502619 29 C 9.391440 8.693895 3.763537 10.679788 10.060446 30 C 10.434096 9.927455 4.269713 11.758897 11.304751 31 C 11.781770 11.146798 5.704915 13.091564 12.513642 32 H 2.751929 3.850037 4.310123 3.981662 4.820206 33 H 4.138132 4.472479 3.618162 5.461287 5.724492 34 H 2.923809 4.160708 4.696606 4.203032 5.158415 35 H 4.565808 3.833894 4.109529 5.587756 4.990379 36 H 3.377850 3.005260 5.356393 4.164652 3.854492 37 H 4.558887 4.630795 4.321859 5.527157 5.584714 38 H 3.997521 2.873332 4.912440 5.045680 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411915 4.634013 7.088795 4.058820 5.147557 43 H 7.572318 8.317322 2.212292 8.917382 9.574537 44 H 5.567527 4.712712 8.037160 6.062598 5.266653 45 H 9.261738 9.535066 2.740361 10.627618 10.875139 46 H 7.295576 6.557476 2.672964 8.559986 7.927323 47 H 11.252221 11.157563 4.654903 12.617887 12.535419 48 H 9.716654 8.764531 4.630725 10.951170 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886636 0.000000 23 C 4.793616 8.843797 0.000000 24 C 7.841110 2.537992 9.782998 0.000000 25 C 2.091132 7.715576 5.337630 8.014510 0.000000 26 C 8.966726 3.031834 11.090275 1.400496 9.217635 27 C 7.909606 3.763452 9.720912 1.400251 7.721147 28 C 9.996830 4.411925 12.188685 2.421671 10.036220 29 C 9.057082 4.946483 10.951183 2.421943 8.675992 30 C 10.038508 5.208140 12.127059 2.794186 9.791587 31 C 11.270320 6.619392 13.398723 4.229411 10.871916 32 H 4.832633 4.221260 4.845957 5.693921 5.970423 33 H 3.239209 3.841005 6.110762 4.615192 3.884416 34 H 2.644659 4.517353 5.147155 5.954835 4.136157 35 H 6.343087 4.880187 5.736299 4.917820 6.513314 36 H 6.020108 5.791845 4.338279 6.412953 6.495572 37 H 6.910560 4.657277 5.956007 5.393525 7.551895 38 H 3.705133 5.655963 5.087986 5.587568 3.185210 39 H 4.597544 7.261060 3.369265 7.389152 4.185257 40 H 4.720477 8.515658 2.161347 9.973184 6.024605 41 H 5.585743 9.420159 2.144185 9.811627 5.310994 42 H 1.080328 6.933982 4.875615 8.211477 3.150494 43 H 7.625583 1.079879 9.813997 2.942750 8.520098 44 H 3.135364 8.552946 5.900868 8.604908 1.080400 45 H 9.182698 2.744870 11.344053 2.162148 9.658380 46 H 7.219838 4.025232 8.806450 2.146489 6.912293 47 H 10.897048 5.075220 13.184309 3.404368 10.998797 48 H 9.324352 5.884769 11.092358 3.404938 8.705249 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435226 32 H 6.804004 6.148839 8.073792 7.527303 8.390853 33 H 5.755567 4.825327 6.829801 6.063720 6.962638 34 H 7.021080 6.359750 8.228115 7.669693 8.514551 35 H 6.211714 4.761109 7.162916 5.941638 7.047802 36 H 7.669626 6.422089 8.738475 7.660681 8.735798 37 H 6.492788 5.654285 7.607124 6.900922 7.786357 38 H 6.947044 5.176088 7.788346 6.252153 7.487599 39 H 8.782181 6.970312 9.663046 8.043106 9.335716 40 H 11.150579 10.206532 12.381123 11.534249 12.557959 41 H 11.193361 9.448707 12.122122 10.523920 11.818889 42 H 9.268770 8.446050 10.381111 9.651186 10.555533 43 H 2.929757 4.299343 4.258231 5.300096 5.283161 44 H 9.811749 8.161029 10.523035 8.996733 10.151533 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276910 3.312133 0.000000 34 H 9.878788 2.593864 1.778320 0.000000 35 H 8.297154 3.058463 4.282392 4.730454 0.000000 36 H 10.023451 2.492838 4.743553 4.531050 1.775913 37 H 9.105275 2.474572 4.897819 4.856647 1.774434 38 H 8.654464 4.034882 2.571810 3.478963 3.480639 39 H 10.486104 4.305559 4.508529 4.617702 3.518808 40 H 13.917331 4.512079 6.141394 4.678337 6.463632 41 H 12.964238 5.796003 6.571737 6.158343 5.545982 42 H 11.835614 4.756168 3.632459 2.540781 6.741895 43 H 6.623130 5.156665 4.671508 5.291639 5.938287 44 H 11.136652 6.907492 4.774631 5.187816 7.120300 45 H 4.583694 6.828589 6.010784 7.074264 6.644141 46 H 4.597578 5.588913 4.280089 5.824693 3.959207 47 H 2.675652 8.947836 7.744602 9.086287 8.163098 48 H 2.675797 8.059332 6.514296 8.172726 6.186845 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815210 0.000000 39 H 3.149869 4.689408 2.394782 0.000000 40 H 4.973085 6.181359 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734764 2.494156 4.297952 42 H 6.246244 7.042841 4.522381 5.255250 4.317006 43 H 6.830491 5.623946 6.644449 8.318935 9.355294 44 H 7.183226 8.308082 3.709122 4.560069 6.823412 45 H 7.949792 6.655611 7.499294 9.293991 11.201523 46 H 5.630166 5.099388 4.217360 5.943332 9.439490 47 H 9.706579 8.493253 8.834698 10.723938 13.291025 48 H 7.930866 7.348474 6.307340 8.008315 11.862905 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463368 7.604952 0.000000 44 H 5.541749 4.166382 9.360451 0.000000 45 H 11.636932 9.362808 2.295615 10.334204 0.000000 46 H 8.425468 7.825525 4.765761 7.322153 4.294797 47 H 13.175194 11.234737 4.715174 11.495835 2.455001 48 H 10.459454 10.012070 6.316024 8.902761 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627304 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 3103.0278645710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9857444595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000658 -0.000003349 -0.000002233 2 9 0.000000394 -0.000002210 -0.000000329 3 9 -0.000000308 0.000001946 0.000000413 4 8 -0.000000268 0.000001627 0.000000642 5 7 0.000000096 -0.000000833 0.000003192 6 7 -0.000000055 -0.000000317 -0.000001753 7 7 -0.000000036 0.000000489 0.000004147 8 7 0.000000269 -0.000000642 0.000005618 9 7 -0.000000412 0.000001838 -0.000000448 10 6 -0.000000019 0.000000228 0.000000096 11 6 -0.000000023 -0.000000319 -0.000001767 12 6 0.000000272 -0.000001309 0.000001484 13 6 -0.000000085 0.000000610 0.000000379 14 6 -0.000000244 0.000001159 -0.000002959 15 6 0.000000072 -0.000001282 -0.000001788 16 6 0.000000120 -0.000000527 -0.000000225 17 6 -0.000000398 0.000002316 0.000000523 18 6 0.000000440 -0.000001504 -0.000001533 19 6 -0.000000022 -0.000000175 -0.000000046 20 6 -0.000000442 0.000002801 0.000000601 21 6 0.000000446 -0.000001740 0.000004012 22 6 0.000000389 -0.000003190 -0.000002071 23 6 -0.000000286 0.000001484 0.000000450 24 6 0.000000105 -0.000000749 -0.000001510 25 6 -0.000000008 0.000000607 0.000005215 26 6 0.000000151 -0.000001735 -0.000001935 27 6 -0.000000203 0.000000807 -0.000000659 28 6 0.000000153 -0.000001051 -0.000001584 29 6 -0.000000350 0.000001580 -0.000000650 30 6 -0.000000218 0.000000552 -0.000000884 31 6 0.000000068 0.000001453 -0.000000877 32 1 0.000000177 -0.000001354 -0.000002111 33 1 0.000000277 -0.000001449 0.000001576 34 1 0.000000463 -0.000002492 0.000001041 35 1 -0.000000412 0.000002108 -0.000002659 36 1 -0.000000333 0.000001692 -0.000002967 37 1 -0.000000188 0.000000671 -0.000004318 38 1 -0.000000247 0.000001694 0.000001844 39 1 -0.000000557 0.000003300 0.000000747 40 1 0.000000202 -0.000001143 -0.000000217 41 1 -0.000000671 0.000004097 0.000000884 42 1 0.000000553 -0.000002795 0.000003586 43 1 0.000000635 -0.000004235 -0.000002278 44 1 -0.000000146 0.000001610 0.000006374 45 1 0.000000466 -0.000002912 -0.000002524 46 1 -0.000000296 0.000001567 -0.000000475 47 1 0.000000281 -0.000001719 -0.000002026 48 1 -0.000000460 0.000002797 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000065 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 7.73D-12 DEPred=-8.39D-12 R=-9.22D-01 Trust test=-9.22D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.72528330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18398 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 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0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00001 0.00001 3.12248 D5 -2.84255 0.00000 0.00000 -0.00000 -0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 -0.00000 -0.00000 -0.75685 D7 1.35651 0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 0.00000 0.00000 -1.02818 D11 1.05800 0.00000 0.00000 0.00000 0.00000 1.05800 D12 3.12129 -0.00000 0.00000 0.00000 0.00000 3.12129 D13 1.97290 0.00000 0.00000 0.00002 0.00002 1.97291 D14 -2.22411 0.00000 0.00000 0.00001 0.00001 -2.22410 D15 -0.16081 -0.00000 0.00000 0.00001 0.00001 -0.16080 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02890 -0.00000 0.00000 -0.00001 -0.00001 -3.02892 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92015 -0.00000 0.00000 -0.00000 -0.00000 -0.92016 D31 1.25127 0.00000 0.00000 -0.00000 -0.00000 1.25127 D32 -2.98622 -0.00000 0.00000 -0.00000 -0.00000 -2.98623 D33 -2.99093 0.00000 0.00000 -0.00000 -0.00000 -2.99093 D34 -0.81950 0.00000 0.00000 -0.00000 -0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 -0.00000 -0.00000 1.22619 D36 1.17585 0.00000 0.00000 -0.00000 -0.00000 1.17585 D37 -2.93591 0.00000 0.00000 -0.00000 -0.00000 -2.93591 D38 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89022 D39 1.23060 0.00000 0.00000 0.00000 0.00000 1.23061 D40 -0.85353 0.00000 0.00000 0.00000 0.00000 -0.85353 D41 -2.96068 0.00000 0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 -0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 0.00000 0.00000 0.00000 0.00000 -0.90593 D45 -0.88771 -0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97184 -0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 -0.00000 0.00000 0.00000 0.00000 -3.07064 D49 0.06471 -0.00000 0.00000 0.00000 0.00000 0.06471 D50 1.14976 -0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99808 -0.00000 0.00000 0.00000 0.00000 -1.99808 D52 -0.96892 0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 0.00000 0.00000 0.00001 0.00001 2.16643 D54 1.11855 -0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98377 -0.00000 0.00000 -0.00001 -0.00001 -0.98377 D56 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00001 -0.00001 -1.07227 D58 3.10860 0.00000 0.00000 -0.00001 -0.00001 3.10859 D59 1.02079 0.00000 0.00000 -0.00001 -0.00001 1.02078 D60 -3.12403 -0.00000 0.00000 -0.00001 -0.00001 -3.12404 D61 1.05684 -0.00000 0.00000 -0.00001 -0.00001 1.05683 D62 -1.03097 -0.00000 0.00000 -0.00001 -0.00001 -1.03098 D63 1.93017 -0.00000 0.00000 -0.00002 -0.00002 1.93016 D64 -1.22181 -0.00000 0.00000 -0.00001 -0.00001 -1.22182 D65 -2.17105 -0.00000 0.00000 -0.00002 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3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92647 -0.00000 0.00000 -0.00010 -0.00010 -2.92658 D90 0.21676 -0.00000 0.00000 -0.00010 -0.00010 0.21666 D91 0.22985 -0.00000 0.00000 -0.00011 -0.00011 0.22974 D92 -2.91010 -0.00000 0.00000 -0.00011 -0.00011 -2.91021 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00001 0.00001 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.992270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702649 2.596017 2 9 0 -3.549743 -0.996925 1.767323 3 9 0 -6.992068 -0.956243 -1.398041 4 8 0 -0.814858 0.235607 -1.266428 5 7 0 -2.117990 2.018918 0.700426 6 7 0 1.555443 -1.053180 0.250003 7 7 0 -1.848168 2.725559 -0.421913 8 7 0 -3.657536 3.572053 0.624027 9 7 0 8.632060 0.992259 -1.669896 10 6 0 -1.513919 -0.222735 -0.135142 11 6 0 -0.878892 -1.581462 0.288201 12 6 0 -1.366034 0.817221 1.003272 13 6 0 -2.998721 -0.432969 -0.467666 14 6 0 -0.818773 -2.562049 -0.887502 15 6 0 0.489165 -1.409260 0.897555 16 6 0 -3.943090 -0.804519 0.487826 17 6 0 -3.470892 -0.248761 -1.767171 18 6 0 2.658559 -0.984798 1.075103 19 6 0 -5.286275 -0.986586 0.208974 20 6 0 -4.810130 -0.420906 -2.100113 21 6 0 -3.202397 2.529636 1.300691 22 6 0 2.416976 -1.301288 2.383372 23 6 0 -5.695604 -0.786906 -1.100039 24 6 0 3.953515 -0.574081 0.498794 25 6 0 -2.798452 3.644458 -0.421759 26 6 0 5.151751 -0.726260 1.207640 27 6 0 3.989671 -0.017070 -0.785392 28 6 0 6.357013 -0.323051 0.655877 29 6 0 5.189575 0.387637 -1.348655 30 6 0 6.378880 0.237067 -0.626873 31 6 0 7.624962 0.654452 -1.203886 32 1 0 -1.530687 -1.998301 1.060812 33 1 0 -0.311716 1.081029 1.105868 34 1 0 -1.733445 0.429154 1.952135 35 1 0 -0.159704 -2.178704 -1.667202 36 1 0 -1.814757 -2.714479 -1.309974 37 1 0 -0.436472 -3.527458 -0.547881 38 1 0 -1.011852 1.182605 -1.366722 39 1 0 -2.757871 0.030843 -2.532853 40 1 0 -5.983277 -1.271819 0.986471 41 1 0 -5.164108 -0.275480 -3.113366 42 1 0 -3.611522 2.120411 2.212973 43 1 0 3.101835 -1.308167 3.218274 44 1 0 -2.866350 4.390528 -1.200241 45 1 0 5.152413 -1.174039 2.195138 46 1 0 3.063257 0.096582 -1.335618 47 1 0 7.280147 -0.445646 1.210656 48 1 0 5.209129 0.820587 -2.342322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073544 3.504782 6.083730 2.957510 0.000000 6 N 2.560130 5.326194 8.705480 3.094973 4.809863 7 N 5.960938 4.641659 6.400641 2.825030 1.353436 8 N 7.158798 4.711083 5.976063 4.773522 2.188211 9 N 9.348247 12.812792 15.747506 9.485756 11.056041 10 C 3.851193 2.891940 5.669485 1.406617 2.467405 11 C 2.834613 3.108525 6.372223 2.392219 3.829886 12 C 3.662985 2.939980 6.368966 2.406991 1.449562 13 C 5.014519 2.369989 4.133550 2.419561 2.855149 14 C 3.920976 4.117755 6.399127 2.823204 5.019436 15 C 1.745161 4.152023 7.838612 3.014778 4.311442 16 C 5.233943 1.352351 3.588283 3.734315 3.368678 17 C 6.250859 3.613670 3.610466 2.745883 3.614103 18 C 2.534431 6.246786 9.962523 4.363116 5.654920 19 C 6.542095 2.333259 2.343747 4.864580 4.394611 20 C 7.399410 4.108215 2.353794 4.133792 4.587305 21 C 5.942298 3.574216 5.813442 4.189631 1.340555 22 C 1.715644 6.006155 10.146342 5.111540 5.867027 23 C 7.497144 3.587561 1.341007 4.989479 4.890158 24 C 3.981742 7.621473 11.115297 5.148687 6.605110 25 C 7.097836 5.186420 6.301269 4.033408 2.089188 26 C 4.705954 8.723675 12.422351 6.530438 7.787324 27 C 4.968844 8.019927 11.038840 4.835157 6.607302 28 C 6.079922 9.991659 13.521001 7.446011 8.792752 29 C 6.287152 9.380938 12.255647 6.006920 7.762752 30 C 6.759636 10.287491 13.446224 7.222112 8.782569 31 C 8.190719 11.680289 14.706788 8.450438 10.020643 32 H 2.775464 2.361885 6.079352 3.304361 4.075887 33 H 3.335185 3.903874 7.419376 2.568206 2.075246 34 H 3.345020 2.316634 6.387184 3.352672 2.059613 35 H 4.387735 4.968393 6.946082 2.533524 5.201979 36 H 4.787805 3.928095 5.468427 3.115237 5.151573 37 H 3.827751 4.632087 7.092937 3.849694 5.928580 38 H 5.213108 4.584046 6.351270 0.972456 2.489189 39 H 6.457837 4.491645 4.493391 2.328317 3.849153 40 H 6.948557 2.570483 2.608283 5.836132 5.084409 41 H 8.352194 5.191126 2.597541 4.752722 5.393339 42 H 5.821943 3.149635 5.825230 4.845622 2.128083 43 H 2.452564 6.815102 11.105002 6.151119 6.682487 44 H 8.044085 6.188547 6.756377 4.634261 3.130034 45 H 4.439710 8.714466 12.666759 7.041155 8.080093 46 H 4.897779 7.386188 10.110485 3.881223 5.889497 47 H 6.780734 10.858191 14.517649 8.492888 9.729306 48 H 7.108162 9.844306 12.366002 6.147208 8.023776 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612381 10.695651 12.765249 0.000000 10 C 3.202961 2.981006 4.424009 10.333082 0.000000 11 C 2.491290 4.471486 5.864500 10.045715 1.558402 12 C 3.549766 2.430094 3.603319 10.350766 1.548989 13 C 4.651894 3.361870 4.203099 11.779291 1.536036 14 C 3.034387 5.406961 6.926074 10.127363 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204495 4.387993 12.884820 2.574380 17 C 5.475411 3.645481 4.511240 12.166801 2.548321 18 C 1.379250 6.026474 7.801373 6.864873 4.410783 19 C 6.842165 5.098884 4.858627 14.183301 3.864266 20 C 6.814934 4.635711 4.969218 13.523113 3.842575 21 C 6.047937 2.199928 1.323503 12.298060 3.533853 22 C 2.314100 6.502044 7.984012 7.766376 4.791464 23 C 7.380460 5.253573 5.111424 14.448949 4.328487 24 C 2.458085 6.737570 8.668000 5.389380 5.515266 25 C 6.440145 1.321899 1.355337 11.800365 4.085017 26 C 3.735957 7.973039 9.819350 4.831778 6.818193 27 C 2.840957 6.460224 8.564348 4.832480 5.545686 28 C 4.873695 8.819334 10.745420 3.509287 7.911217 29 C 4.223574 7.473590 9.607463 3.509910 6.839737 30 C 5.069437 8.597611 10.649720 2.595194 7.921458 31 C 6.470615 9.728368 11.796119 1.159968 9.242880 32 H 3.327891 4.961262 5.978555 10.939910 2.140846 33 H 2.962032 2.720161 4.199034 9.365035 2.164533 34 H 3.988903 3.304957 3.917119 10.994539 2.197698 35 H 2.807884 5.334178 7.110258 9.346130 2.829650 36 H 4.068377 5.512148 6.830570 11.090782 2.771195 37 H 3.275118 6.411628 7.883634 10.194363 3.500348 38 H 3.768758 1.993187 4.083159 9.650554 1.934901 39 H 5.246339 3.541909 4.828608 11.462964 2.713067 40 H 7.577762 5.921292 5.385493 15.026323 4.725859 41 H 7.554431 5.219733 5.571479 13.929286 4.711314 42 H 6.373575 3.227731 2.152703 12.893979 3.924783 43 H 3.356632 7.350131 8.731309 7.731077 5.807645 44 H 7.161663 2.101098 2.150310 11.999260 4.923993 45 H 4.091008 8.429944 10.129609 5.633762 7.125670 46 H 2.471771 5.645216 7.815892 5.650269 4.742747 47 H 5.836454 9.800406 11.667003 3.491821 8.899240 48 H 4.855983 7.557931 9.746155 3.492576 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075941 0.000000 15 C 1.507497 2.900028 3.870700 2.495206 0.000000 16 C 3.167460 3.088195 1.393861 3.839505 4.492046 17 C 3.566386 3.638969 1.394845 3.627513 4.912187 18 C 3.672708 4.410191 5.889777 4.293178 2.217648 19 C 4.448053 4.387815 2.448926 4.862398 5.831681 20 C 4.744003 4.798515 2.438489 4.688907 6.168094 21 C 4.829589 2.528448 3.456240 6.032835 5.413414 22 C 3.915480 4.550157 6.181599 4.770557 2.436343 23 C 5.075357 5.073689 2.792552 5.194207 6.529095 24 C 4.940782 5.521578 7.020509 5.352436 3.585841 25 C 5.612397 3.475026 4.082601 6.531216 6.171636 26 C 6.159983 6.701166 8.326035 6.588391 4.722536 27 C 5.225211 5.707796 7.007963 5.441367 4.126021 28 C 7.353714 7.814497 9.423597 7.673789 5.972428 29 C 6.586573 6.977973 8.276335 6.709214 5.510730 30 C 7.537882 7.935846 9.402856 7.727172 6.302620 31 C 8.918585 9.259376 10.704538 9.041163 7.719751 32 H 1.093397 2.820920 2.634697 2.149548 2.110314 33 H 2.842380 1.091653 3.462398 4.183617 2.624185 34 H 2.746181 1.089004 2.863497 4.224625 3.071140 35 H 2.167379 4.190732 3.542103 1.090530 2.755187 36 H 2.171114 4.245629 2.704910 1.092567 3.447440 37 H 2.163717 4.705996 4.018384 1.092479 2.726326 38 H 3.224362 2.424009 2.714043 3.780127 3.754699 39 H 3.753456 3.880693 2.130288 3.631855 4.938101 40 H 5.161221 5.067869 3.424289 5.643453 6.474512 41 H 5.624885 5.706669 3.422490 5.391178 7.023706 42 H 4.987572 2.864245 3.752480 6.271987 5.568172 43 H 4.950374 5.420827 7.181149 5.813844 3.495997 44 H 6.467620 4.458132 4.880606 7.254564 7.021238 45 H 6.338694 6.919235 8.607014 6.861800 4.846125 46 H 4.581830 5.060469 6.146653 4.726446 3.725664 47 H 8.289205 8.740383 10.414992 8.629828 6.866150 48 H 7.053615 7.377383 8.512023 7.063592 6.143865 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630171 6.796355 0.000000 19 C 1.383854 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510835 4.147692 6.837612 4.230628 4.780791 22 C 6.655098 7.280235 1.367515 8.010438 8.550308 23 C 2.364938 2.384116 8.634955 1.385979 1.384980 24 C 7.899975 7.769315 1.475714 9.253533 9.142169 25 C 4.683049 4.173663 7.310922 5.294683 4.836414 26 C 9.123617 9.133864 2.510062 10.488922 10.501121 27 C 8.072786 7.528451 2.483908 9.379334 8.906630 28 C 10.312720 10.122470 3.780506 11.670739 11.502614 29 C 9.391457 8.693897 3.763538 10.679800 10.060443 30 C 10.434104 9.927453 4.269715 11.758903 11.304747 31 C 11.781779 11.146796 5.704918 13.091570 12.513637 32 H 2.751930 3.850035 4.310125 3.981662 4.820204 33 H 4.138134 4.472481 3.618166 5.461290 5.724496 34 H 2.923813 4.160713 4.696610 4.203038 5.158421 35 H 4.565801 3.833881 4.109533 5.587746 4.990363 36 H 3.377845 3.005258 5.356393 4.164643 3.854485 37 H 4.558888 4.630791 4.321853 5.527155 5.584709 38 H 3.997520 2.873334 4.912440 5.045681 4.187603 39 H 3.350683 1.082981 6.586849 3.865954 2.145485 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411933 4.634037 7.088794 4.058847 5.147588 43 H 7.572316 8.317315 2.212294 8.917381 9.574531 44 H 5.567536 4.712736 8.037161 6.062614 5.266682 45 H 9.261730 9.535063 2.740364 10.627614 10.875139 46 H 7.295604 6.557485 2.672965 8.560006 7.927324 47 H 11.252215 11.157556 4.654904 12.617882 12.535414 48 H 9.716678 8.764535 4.630725 10.951186 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886619 0.000000 23 C 4.793645 8.843795 0.000000 24 C 7.841120 2.537995 9.782999 0.000000 25 C 2.091133 7.715560 5.337654 8.014521 0.000000 26 C 8.966677 3.031830 11.090273 1.400496 9.217583 27 C 7.909696 3.763463 9.720916 1.400251 7.721246 28 C 9.996796 4.411925 12.188683 2.421672 10.036183 29 C 9.057172 4.946493 10.951186 2.421944 8.676093 30 C 10.038537 5.208147 12.127059 2.794187 9.791619 31 C 11.270355 6.619400 13.398723 4.229413 10.871956 32 H 4.832636 4.221260 4.845956 5.693921 5.970426 33 H 3.239205 3.840991 6.110766 4.615206 3.884414 34 H 2.644660 4.517343 5.147162 5.954846 4.136158 35 H 6.343093 4.880194 5.736284 4.917818 6.513320 36 H 6.020120 5.791846 4.338269 6.412949 6.495588 37 H 6.910567 4.657279 5.956003 5.393510 7.551903 38 H 3.705140 5.655952 5.087988 5.587573 3.185218 39 H 4.597567 7.261053 3.369265 7.389149 4.185281 40 H 4.720496 8.515659 2.161347 9.973189 6.024617 41 H 5.585775 9.420152 2.144186 9.811621 5.311025 42 H 1.080328 6.933964 4.875648 8.211485 3.150495 43 H 7.625561 1.079879 9.813993 2.942756 8.520078 44 H 3.135365 8.552929 5.900893 8.604919 1.080400 45 H 9.182597 2.744857 11.344053 2.162149 9.658277 46 H 7.219992 4.025247 8.806458 2.146489 6.912467 47 H 10.896978 5.075216 13.184305 3.404368 10.998722 48 H 9.324492 5.884781 11.092362 3.404938 8.705409 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407911 1.399878 1.399317 0.000000 31 C 3.720027 3.720406 2.453960 2.454233 1.435226 32 H 6.804015 6.148829 8.073800 7.527293 8.390852 33 H 5.755530 4.825414 6.829779 6.063801 6.962668 34 H 7.021052 6.359813 8.228098 7.669755 8.514575 35 H 6.211753 4.761047 7.162943 5.941580 7.047789 36 H 7.669656 6.422039 8.738497 7.660632 8.735785 37 H 6.492827 5.654200 7.607148 6.900841 7.786328 38 H 6.947021 5.176138 7.788330 6.252199 7.487612 39 H 8.782176 6.970311 9.663040 8.043104 9.335711 40 H 11.150578 10.206546 12.381123 11.534263 12.557967 41 H 11.193357 9.448699 12.122115 10.523910 11.818880 42 H 9.268721 8.446133 10.381077 9.651270 10.555560 43 H 2.929747 4.299364 4.258230 5.300118 5.283175 44 H 9.811695 8.161131 10.522996 8.996838 10.151565 45 H 1.084277 3.402073 2.131799 3.872813 3.385142 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276943 3.312129 0.000000 34 H 9.878816 2.593859 1.778320 0.000000 35 H 8.297136 3.058463 4.282393 4.730453 0.000000 36 H 10.023435 2.492836 4.743555 4.531048 1.775912 37 H 9.105242 2.474574 4.897816 4.856644 1.774434 38 H 8.654480 4.034882 2.571811 3.478965 3.480638 39 H 10.486098 4.305558 4.508531 4.617707 3.518795 40 H 13.917340 4.512079 6.141396 4.678342 6.463622 41 H 12.964227 5.796001 6.571740 6.158349 5.545963 42 H 11.835647 4.756169 3.632453 2.540780 6.741899 43 H 6.623145 5.156664 4.671493 5.291627 5.938295 44 H 11.136692 6.907496 4.774629 5.187817 7.120309 45 H 4.583693 6.828611 6.010703 7.074200 6.644216 46 H 4.597578 5.588894 4.280238 5.824798 3.959086 47 H 2.675654 8.947848 7.744553 9.086248 8.163146 48 H 2.675797 8.059315 6.514413 8.172815 6.186753 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815210 0.000000 39 H 3.149871 4.689404 2.394786 0.000000 40 H 4.973076 6.181358 6.023020 4.948314 0.000000 41 H 4.518749 6.285508 4.734765 2.494154 4.297952 42 H 6.246254 7.042846 4.522387 5.255271 4.317030 43 H 6.830492 5.623948 6.644437 8.318927 9.355293 44 H 7.183245 8.308091 3.709131 4.560096 6.823424 45 H 7.949857 6.655702 7.499252 9.293989 11.201519 46 H 5.630075 5.099245 4.217455 5.943334 9.439512 47 H 9.706620 8.493305 8.834666 10.723931 13.291021 48 H 7.930788 7.348355 6.307413 8.008313 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043237 0.000000 43 H 10.463361 7.604929 0.000000 44 H 5.541783 4.166383 9.360429 0.000000 45 H 11.636934 9.362707 2.295576 10.334098 0.000000 46 H 8.425459 7.825667 4.765789 7.322332 4.294798 47 H 13.175189 11.234667 4.715164 11.495756 2.454998 48 H 10.459441 10.012199 6.316052 8.902931 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833678 0.0627302 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0267122394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845921991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2714 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000003385 -0.000002482 2 9 0.000000298 -0.000002191 -0.000000478 3 9 -0.000000323 0.000001937 0.000000446 4 8 -0.000000221 0.000001630 0.000000523 5 7 0.000000135 -0.000001057 0.000003199 6 7 0.000000256 -0.000000567 -0.000001441 7 7 0.000000247 0.000000607 0.000003659 8 7 0.000000101 -0.000001222 0.000005236 9 7 -0.000000410 0.000001947 -0.000000521 10 6 -0.000000045 0.000000123 0.000000360 11 6 0.000000172 -0.000000540 -0.000001692 12 6 0.000000152 -0.000001171 0.000001301 13 6 -0.000000139 0.000000764 -0.000000344 14 6 -0.000000269 0.000001009 -0.000003193 15 6 0.000000118 -0.000001053 -0.000001403 16 6 -0.000000038 -0.000000642 0.000000413 17 6 -0.000000295 0.000002398 0.000000706 18 6 -0.000000220 -0.000001462 -0.000001963 19 6 0.000000195 -0.000000139 0.000000137 20 6 -0.000000600 0.000002713 0.000000698 21 6 0.000000448 -0.000001326 0.000004175 22 6 0.000000674 -0.000003080 -0.000001904 23 6 -0.000000177 0.000001609 0.000000080 24 6 0.000000316 -0.000000818 -0.000001394 25 6 -0.000000028 0.000000703 0.000005925 26 6 0.000000484 -0.000001644 -0.000001981 27 6 -0.000000146 0.000001075 -0.000001156 28 6 -0.000000066 -0.000001100 -0.000001647 29 6 -0.000000190 0.000001467 -0.000000258 30 6 -0.000000077 0.000000776 -0.000001246 31 6 -0.000000379 0.000001125 -0.000000534 32 1 0.000000292 -0.000001389 -0.000002101 33 1 0.000000301 -0.000001437 0.000001578 34 1 0.000000385 -0.000002467 0.000001016 35 1 -0.000000423 0.000002113 -0.000002584 36 1 -0.000000347 0.000001706 -0.000002966 37 1 -0.000000238 0.000000706 -0.000004319 38 1 -0.000000313 0.000001818 0.000001856 39 1 -0.000000491 0.000003276 0.000000789 40 1 0.000000166 -0.000001168 -0.000000204 41 1 -0.000000716 0.000004095 0.000000889 42 1 0.000000487 -0.000002649 0.000003657 43 1 0.000000778 -0.000004231 -0.000002270 44 1 -0.000000127 0.000001525 0.000006345 45 1 0.000000418 -0.000003072 -0.000002476 46 1 -0.000000255 0.000001602 -0.000000382 47 1 0.000000281 -0.000001794 -0.000002051 48 1 -0.000000507 0.000002882 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001762 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 0.000000091 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.41D-11 DEPred=-5.99D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.06055901D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57440 0.42560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18398 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 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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=-2.955868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702647 2.596021 2 9 0 -3.549739 -0.996920 1.767329 3 9 0 -6.992071 -0.956234 -1.398026 4 8 0 -0.814857 0.235597 -1.266432 5 7 0 -2.117987 2.018920 0.700412 6 7 0 1.555444 -1.053182 0.250006 7 7 0 -1.848164 2.725554 -0.421931 8 7 0 -3.657543 3.572044 0.623994 9 7 0 8.632058 0.992277 -1.669886 10 6 0 -1.513918 -0.222739 -0.135142 11 6 0 -0.878891 -1.581464 0.288207 12 6 0 -1.366031 0.817225 1.003265 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818774 -2.562056 -0.887492 15 6 0 0.489166 -1.409260 0.897560 16 6 0 -3.943089 -0.804517 0.487833 17 6 0 -3.470894 -0.248765 -1.767167 18 6 0 2.658560 -0.984800 1.075104 19 6 0 -5.286274 -0.986580 0.208984 20 6 0 -4.810133 -0.420906 -2.100106 21 6 0 -3.202399 2.529635 1.300668 22 6 0 2.416980 -1.301287 2.383374 23 6 0 -5.695606 -0.786901 -1.100029 24 6 0 3.953516 -0.574082 0.498795 25 6 0 -2.798453 3.644447 -0.421788 26 6 0 5.151757 -0.726307 1.207622 27 6 0 3.989665 -0.017022 -0.785370 28 6 0 6.357019 -0.323094 0.655860 29 6 0 5.189568 0.387690 -1.348630 30 6 0 6.378879 0.237075 -0.626868 31 6 0 7.624961 0.654464 -1.203877 32 1 0 -1.530685 -1.998300 1.060820 33 1 0 -0.311713 1.081033 1.105860 34 1 0 -1.733442 0.429163 1.952131 35 1 0 -0.159702 -2.178717 -1.667192 36 1 0 -1.814758 -2.714483 -1.309966 37 1 0 -0.436478 -3.527465 -0.547867 38 1 0 -1.011850 1.182595 -1.366729 39 1 0 -2.757873 0.030835 -2.532851 40 1 0 -5.983275 -1.271809 0.986483 41 1 0 -5.164114 -0.275481 -3.113358 42 1 0 -3.611527 2.120416 2.212953 43 1 0 3.101840 -1.308164 3.218274 44 1 0 -2.866353 4.390511 -1.200276 45 1 0 5.152423 -1.174127 2.195101 46 1 0 3.063246 0.096665 -1.335581 47 1 0 7.280158 -0.445725 1.210624 48 1 0 5.209118 0.820679 -2.342281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073550 3.504784 6.083722 2.957509 0.000000 6 N 2.560130 5.326192 8.705482 3.094973 4.809861 7 N 5.960943 4.641662 6.400634 2.825029 1.353436 8 N 7.158807 4.711079 5.976031 4.773515 2.188211 9 N 9.348244 12.812787 15.747508 9.485754 11.056029 10 C 3.851195 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662991 2.939981 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855147 14 C 3.920975 4.117754 6.399133 2.823203 5.019436 15 C 1.745161 4.152021 7.838614 3.014779 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250861 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246783 9.962524 4.363117 5.654921 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108215 2.353794 4.133792 4.587297 21 C 5.942306 3.574214 5.813420 4.189626 1.340555 22 C 1.715644 6.006154 10.146344 5.111543 5.867032 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621470 11.115298 5.148688 6.605109 25 C 7.097842 5.186420 6.301249 4.033403 2.089188 26 C 4.705954 8.723676 12.422352 6.530443 7.787343 27 C 4.968842 8.019918 11.038841 4.835150 6.607271 28 C 6.079921 9.991659 13.521003 7.446016 8.792767 29 C 6.287150 9.380929 12.255648 6.006914 7.762722 30 C 6.759634 10.287486 13.446226 7.222111 8.782562 31 C 8.190717 11.680284 14.706790 8.450437 10.020634 32 H 2.775464 2.361883 6.079355 3.304361 4.075889 33 H 3.335192 3.903874 7.419372 2.568206 2.075247 34 H 3.345027 2.316635 6.387179 3.352672 2.059612 35 H 4.387731 4.968393 6.946091 2.533525 5.201979 36 H 4.787805 3.928094 5.468434 3.115232 5.151570 37 H 3.827750 4.632082 7.092941 3.849694 5.928580 38 H 5.213111 4.584046 6.351268 0.972456 2.489187 39 H 6.457840 4.491645 4.493391 2.328316 3.849146 40 H 6.948557 2.570483 2.608283 5.836132 5.084405 41 H 8.352197 5.191126 2.597541 4.752722 5.393329 42 H 5.821953 3.149632 5.825206 4.845618 2.128084 43 H 2.452566 6.815102 11.105005 6.151122 6.682493 44 H 8.044092 6.188546 6.756355 4.634255 3.130033 45 H 4.439710 8.714471 12.666759 7.041162 8.080131 46 H 4.897776 7.386173 10.110485 3.881207 5.889441 47 H 6.780733 10.858195 14.517651 8.492895 9.729333 48 H 7.108160 9.844294 12.366004 6.147198 8.023729 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612381 10.695638 12.765240 0.000000 10 C 3.202960 2.981006 4.424002 10.333079 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549765 2.430094 3.603318 10.350756 1.548989 13 C 4.651894 3.361868 4.203084 11.779290 1.536036 14 C 3.034388 5.406959 6.926066 10.127371 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509288 4.204495 4.387979 12.884817 2.574380 17 C 5.475413 3.645475 4.511216 12.166803 2.548321 18 C 1.379250 6.026475 7.801377 6.864872 4.410783 19 C 6.842165 5.098882 4.858606 14.183299 3.864265 20 C 6.814937 4.635703 4.969188 13.523116 3.842575 21 C 6.047936 2.199929 1.323503 12.298050 3.533848 22 C 2.314101 6.502049 7.984022 7.766373 4.791466 23 C 7.380462 5.253567 5.111395 14.448950 4.328487 24 C 2.458086 6.737567 8.668002 5.389379 5.515265 25 C 6.440143 1.321899 1.355337 11.800353 4.085013 26 C 3.735953 7.973059 9.819379 4.831778 6.818197 27 C 2.840962 6.460190 8.564315 4.832479 5.545678 28 C 4.873692 8.819348 10.745444 3.509287 7.911220 29 C 4.223578 7.473557 9.607431 3.509909 6.839730 30 C 5.069438 8.597602 10.649716 2.595193 7.921456 31 C 6.470616 9.728357 11.796113 1.159968 9.242877 32 H 3.327891 4.961263 5.978551 10.939911 2.140846 33 H 2.962031 2.720161 4.199037 9.365024 2.164533 34 H 3.988902 3.304957 3.917118 10.994530 2.197698 35 H 2.807882 5.334178 7.110252 9.346135 2.829652 36 H 4.068377 5.512143 6.830555 11.090787 2.771192 37 H 3.275123 6.411627 7.883625 10.194377 3.500348 38 H 3.768757 1.993185 4.083153 9.650548 1.934901 39 H 5.246340 3.541901 4.828585 11.462966 2.713067 40 H 7.577762 5.921291 5.385474 15.026321 4.725859 41 H 7.554435 5.219724 5.571446 13.929291 4.711314 42 H 6.373575 3.227732 2.152703 12.893971 3.924779 43 H 3.356631 7.350136 8.731321 7.731070 5.807647 44 H 7.161661 2.101098 2.150310 11.999249 4.923989 45 H 4.091000 8.429981 10.129660 5.633763 7.125677 46 H 2.471782 5.645154 7.815830 5.650269 4.742732 47 H 5.836450 9.800433 11.667043 3.491821 8.899246 48 H 4.855990 7.557877 9.746100 3.492575 7.152579 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839506 4.492046 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410192 5.889777 4.293178 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831681 20 C 4.744006 4.798512 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456230 6.032830 5.413414 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194212 6.529096 24 C 4.940782 5.521576 7.020509 5.352437 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171636 26 C 6.159978 6.701180 8.326038 6.588377 4.722533 27 C 5.225217 5.707773 7.007959 5.441389 4.126024 28 C 7.353711 7.814507 9.423600 7.673780 5.972426 29 C 6.586578 6.977951 8.276331 6.709235 5.510733 30 C 7.537883 7.935839 9.402855 7.727177 6.302620 31 C 8.918587 9.259369 10.704538 9.041170 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746182 1.089004 2.863496 4.224626 3.071141 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780127 3.754700 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161222 5.067868 3.424289 5.643456 6.474512 41 H 5.624889 5.706665 3.422490 5.391186 7.023710 42 H 4.987570 2.864245 3.752469 6.271983 5.568174 43 H 4.950374 5.420832 7.181151 5.813844 3.495997 44 H 6.467617 4.458131 4.880597 7.254557 7.021237 45 H 6.338684 6.919263 8.607018 6.861772 4.846118 46 H 4.581840 5.060426 6.146644 4.726486 3.725671 47 H 8.289200 8.740402 10.414996 8.629811 6.866147 48 H 7.053624 7.377349 8.512017 7.063624 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147675 6.837615 4.230612 4.780770 22 C 6.655098 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634955 1.385979 1.384980 24 C 7.899974 7.769317 1.475714 9.253532 9.142171 25 C 4.683042 4.173646 7.310924 5.294671 4.836394 26 C 9.123619 9.133867 2.510061 10.488923 10.501123 27 C 8.072780 7.528451 2.483908 9.379330 8.906632 28 C 10.312721 10.122473 3.780505 11.670740 11.502617 29 C 9.391452 8.693898 3.763538 10.679797 10.060446 30 C 10.434102 9.927455 4.269714 11.758902 11.304750 31 C 11.781777 11.146798 5.704917 13.091569 12.513641 32 H 2.751930 3.850038 4.310124 3.981664 4.820207 33 H 4.138133 4.472479 3.618167 5.461288 5.724493 34 H 2.923811 4.160709 4.696611 4.203035 5.158417 35 H 4.565805 3.833889 4.109529 5.587752 4.990373 36 H 3.377846 3.005260 5.356392 4.164647 3.854490 37 H 4.558886 4.630794 4.321856 5.527155 5.584713 38 H 3.997520 2.873332 4.912440 5.045680 4.187602 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411921 4.634021 7.088798 4.058829 5.147567 43 H 7.572317 8.317318 2.212293 8.917382 9.574534 44 H 5.567529 4.712718 8.037163 6.062601 5.266660 45 H 9.261733 9.535065 2.740363 10.627616 10.875139 46 H 7.295594 6.557483 2.672965 8.560000 7.927325 47 H 11.252218 11.157560 4.654904 12.617885 12.535417 48 H 9.716670 8.764535 4.630725 10.951182 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793624 8.843796 0.000000 24 C 7.841121 2.537994 9.782999 0.000000 25 C 2.091132 7.715567 5.337635 8.014521 0.000000 26 C 8.966702 3.031831 11.090275 1.400496 9.217609 27 C 7.909666 3.763459 9.720915 1.400251 7.721211 28 C 9.996815 4.411924 12.188684 2.421671 10.036204 29 C 9.057143 4.946489 10.951186 2.421943 8.676059 30 C 10.038532 5.208144 12.127060 2.794186 9.791613 31 C 11.270348 6.619396 13.398724 4.229412 10.871947 32 H 4.832634 4.221260 4.845958 5.693921 5.970423 33 H 3.239208 3.840997 6.110763 4.615204 3.884415 34 H 2.644659 4.517348 5.147157 5.954845 4.136157 35 H 6.343089 4.880191 5.736293 4.917816 6.513316 36 H 6.020111 5.791847 4.338275 6.412949 6.495577 37 H 6.910562 4.657280 5.956006 5.393516 7.551898 38 H 3.705136 5.655955 5.087987 5.587571 3.185213 39 H 4.597551 7.261055 3.369265 7.389151 4.185263 40 H 4.720483 8.515660 2.161347 9.973188 6.024607 41 H 5.585753 9.420155 2.144185 9.811625 5.311002 42 H 1.080328 6.933974 4.875625 8.211488 3.150495 43 H 7.625572 1.079879 9.813995 2.942753 8.520086 44 H 3.135364 8.552936 5.900874 8.604919 1.080400 45 H 9.182642 2.744861 11.344053 2.162149 9.658323 46 H 7.219936 4.025241 8.806456 2.146489 6.912402 47 H 10.897012 5.075217 13.184307 3.404368 10.998758 48 H 9.324442 5.884776 11.092362 3.404938 8.705352 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073796 7.527298 8.390852 33 H 5.755548 4.825384 6.829792 6.063773 6.962660 34 H 7.021066 6.359792 8.228108 7.669734 8.514569 35 H 6.211735 4.761070 7.162930 5.941601 7.047792 36 H 7.669643 6.422058 8.738487 7.660650 8.735789 37 H 6.492811 5.654234 7.607138 6.900874 7.786340 38 H 6.947031 5.176120 7.788338 6.252183 7.487609 39 H 8.782178 6.970312 9.663043 8.043106 9.335714 40 H 11.150579 10.206542 12.381124 11.534259 12.557965 41 H 11.193360 9.448703 12.122119 10.523915 11.818885 42 H 9.268747 8.446106 10.381097 9.651243 10.555556 43 H 2.929751 4.299355 4.258229 5.300108 5.283168 44 H 9.811722 8.161095 10.523018 8.996802 10.151559 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312131 0.000000 34 H 9.878808 2.593862 1.778320 0.000000 35 H 8.297141 3.058463 4.282394 4.730454 0.000000 36 H 10.023440 2.492838 4.743553 4.531048 1.775913 37 H 9.105255 2.474573 4.897819 4.856646 1.774434 38 H 8.654476 4.034882 2.571810 3.478964 3.480640 39 H 10.486102 4.305560 4.508529 4.617704 3.518804 40 H 13.917338 4.512081 6.141395 4.678339 6.463627 41 H 12.964233 5.796004 6.571737 6.158345 5.545975 42 H 11.835641 4.756168 3.632457 2.540781 6.741896 43 H 6.623138 5.156665 4.671498 5.291633 5.938291 44 H 11.136684 6.907493 4.774630 5.187816 7.120304 45 H 4.583693 6.828601 6.010738 7.074229 6.644184 46 H 4.597578 5.588902 4.280183 5.824760 3.959132 47 H 2.675653 8.947843 7.744577 9.086267 8.163124 48 H 2.675797 8.059323 6.514371 8.172784 6.186788 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149871 4.689407 2.394783 0.000000 40 H 4.973080 6.181357 6.023020 4.948314 0.000000 41 H 4.518754 6.285514 4.734764 2.494155 4.297952 42 H 6.246246 7.042842 4.522383 5.255257 4.317014 43 H 6.830492 5.623950 6.644440 8.318930 9.355294 44 H 7.183232 8.308085 3.709125 4.560076 6.823414 45 H 7.949830 6.655665 7.499269 9.293990 11.201521 46 H 5.630110 5.099303 4.217419 5.943334 9.439505 47 H 9.706602 8.493284 8.834680 10.723935 13.291024 48 H 7.930818 7.348403 6.307387 8.008315 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043214 0.000000 43 H 10.463364 7.604941 0.000000 44 H 5.541756 4.166382 9.360438 0.000000 45 H 11.636934 9.362753 2.295591 10.334145 0.000000 46 H 8.425464 7.825615 4.765777 7.322265 4.294798 47 H 13.175192 11.234702 4.715167 11.495795 2.454999 48 H 10.459448 10.012154 6.316040 8.902870 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627302 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 3103.0273219241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852018393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3029 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003375 -0.000002239 2 9 0.000000352 -0.000002204 -0.000000400 3 9 -0.000000318 0.000001940 0.000000427 4 8 -0.000000235 0.000001574 0.000000601 5 7 0.000000248 -0.000000941 0.000003112 6 7 0.000000065 -0.000000434 -0.000001499 7 7 -0.000000025 0.000000588 0.000003995 8 7 0.000000245 -0.000000778 0.000005425 9 7 -0.000000315 0.000001906 -0.000000515 10 6 -0.000000042 0.000000186 0.000000212 11 6 0.000000061 -0.000000423 -0.000001723 12 6 0.000000267 -0.000001278 0.000001460 13 6 -0.000000117 0.000000662 0.000000137 14 6 -0.000000253 0.000001121 -0.000003017 15 6 0.000000212 -0.000001156 -0.000001796 16 6 0.000000103 -0.000000565 0.000000032 17 6 -0.000000393 0.000002336 0.000000559 18 6 0.000000134 -0.000001471 -0.000001842 19 6 0.000000042 -0.000000168 0.000000019 20 6 -0.000000456 0.000002779 0.000000637 21 6 0.000000340 -0.000001543 0.000004084 22 6 0.000000540 -0.000003134 -0.000002073 23 6 -0.000000255 0.000001532 0.000000310 24 6 0.000000083 -0.000000765 -0.000001474 25 6 -0.000000000 0.000000572 0.000005474 26 6 0.000000311 -0.000001729 -0.000001952 27 6 -0.000000161 0.000000922 -0.000000816 28 6 0.000000127 -0.000001024 -0.000001724 29 6 -0.000000250 0.000001545 -0.000000461 30 6 -0.000000088 0.000000644 -0.000001023 31 6 -0.000000340 0.000001261 -0.000000651 32 1 0.000000197 -0.000001359 -0.000002112 33 1 0.000000282 -0.000001443 0.000001577 34 1 0.000000432 -0.000002493 0.000001039 35 1 -0.000000411 0.000002109 -0.000002641 36 1 -0.000000346 0.000001693 -0.000002970 37 1 -0.000000203 0.000000685 -0.000004318 38 1 -0.000000288 0.000001781 0.000001847 39 1 -0.000000544 0.000003289 0.000000758 40 1 0.000000185 -0.000001152 -0.000000206 41 1 -0.000000682 0.000004093 0.000000893 42 1 0.000000524 -0.000002782 0.000003642 43 1 0.000000708 -0.000004236 -0.000002228 44 1 -0.000000142 0.000001574 0.000006378 45 1 0.000000448 -0.000002988 -0.000002495 46 1 -0.000000274 0.000001584 -0.000000427 47 1 0.000000254 -0.000001760 -0.000002040 48 1 -0.000000487 0.000002826 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000019 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -8.19D-12 DEPred=-2.96D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.23504551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 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0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.753169D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702645 2.596021 2 9 0 -3.549738 -0.996923 1.767328 3 9 0 -6.992071 -0.956233 -1.398026 4 8 0 -0.814857 0.235598 -1.266431 5 7 0 -2.117988 2.018919 0.700413 6 7 0 1.555444 -1.053182 0.250006 7 7 0 -1.848164 2.725554 -0.421929 8 7 0 -3.657545 3.572042 0.623994 9 7 0 8.632058 0.992275 -1.669886 10 6 0 -1.513918 -0.222739 -0.135142 11 6 0 -0.878891 -1.581464 0.288207 12 6 0 -1.366032 0.817224 1.003266 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818773 -2.562055 -0.887493 15 6 0 0.489167 -1.409260 0.897560 16 6 0 -3.943088 -0.804518 0.487832 17 6 0 -3.470894 -0.248763 -1.767167 18 6 0 2.658561 -0.984799 1.075104 19 6 0 -5.286274 -0.986581 0.208984 20 6 0 -4.810133 -0.420903 -2.100105 21 6 0 -3.202401 2.529634 1.300669 22 6 0 2.416980 -1.301285 2.383374 23 6 0 -5.695606 -0.786900 -1.100029 24 6 0 3.953516 -0.574082 0.498794 25 6 0 -2.798454 3.644447 -0.421787 26 6 0 5.151757 -0.726303 1.207624 27 6 0 3.989666 -0.017026 -0.785373 28 6 0 6.357019 -0.323091 0.655862 29 6 0 5.189570 0.387685 -1.348633 30 6 0 6.378880 0.237073 -0.626868 31 6 0 7.624962 0.654462 -1.203878 32 1 0 -1.530685 -1.998301 1.060819 33 1 0 -0.311714 1.081032 1.105862 34 1 0 -1.733444 0.429162 1.952132 35 1 0 -0.159701 -2.178716 -1.667193 36 1 0 -1.814757 -2.714482 -1.309967 37 1 0 -0.436477 -3.527465 -0.547869 38 1 0 -1.011850 1.182596 -1.366728 39 1 0 -2.757873 0.030839 -2.532850 40 1 0 -5.983275 -1.271811 0.986482 41 1 0 -5.164114 -0.275477 -3.113358 42 1 0 -3.611530 2.120414 2.212952 43 1 0 3.101840 -1.308161 3.218275 44 1 0 -2.866353 4.390510 -1.200275 45 1 0 5.152422 -1.174120 2.195104 46 1 0 3.063248 0.096658 -1.335585 47 1 0 7.280157 -0.445719 1.210627 48 1 0 5.209120 0.820670 -2.342285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073549 3.504785 6.083721 2.957509 0.000000 6 N 2.560130 5.326192 8.705483 3.094973 4.809863 7 N 5.960941 4.641664 6.400633 2.825028 1.353436 8 N 7.158805 4.711081 5.976028 4.773514 2.188211 9 N 9.348244 12.812788 15.747508 9.485755 11.056031 10 C 3.851194 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662989 2.939982 6.368962 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117753 6.399134 2.823202 5.019435 15 C 1.745161 4.152020 7.838614 3.014779 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250861 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246783 9.962524 4.363116 5.654922 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133792 4.587295 21 C 5.942305 3.574216 5.813417 4.189626 1.340555 22 C 1.715644 6.006153 10.146344 5.111542 5.867031 23 C 7.497146 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621470 11.115298 5.148688 6.605110 25 C 7.097840 5.186422 6.301248 4.033402 2.089188 26 C 4.705954 8.723676 12.422352 6.530443 7.787343 27 C 4.968842 8.019919 11.038841 4.835151 6.607275 28 C 6.079921 9.991659 13.521004 7.446016 8.792767 29 C 6.287150 9.380931 12.255649 6.006915 7.762727 30 C 6.759634 10.287487 13.446226 7.222112 8.782564 31 C 8.190716 11.680285 14.706790 8.450438 10.020636 32 H 2.775464 2.361882 6.079356 3.304361 4.075889 33 H 3.335189 3.903875 7.419372 2.568207 2.075247 34 H 3.345026 2.316635 6.387178 3.352672 2.059612 35 H 4.387732 4.968392 6.946092 2.533525 5.201979 36 H 4.787806 3.928093 5.468435 3.115232 5.151569 37 H 3.827752 4.632081 7.092942 3.849694 5.928580 38 H 5.213109 4.584047 6.351268 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328316 3.849143 40 H 6.948556 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393327 42 H 5.821952 3.149634 5.825202 4.845618 2.128084 43 H 2.452566 6.815101 11.105005 6.151121 6.682492 44 H 8.044089 6.188548 6.756354 4.634254 3.130033 45 H 4.439710 8.714470 12.666759 7.041161 8.080128 46 H 4.897777 7.386175 10.110486 3.881210 5.889447 47 H 6.780733 10.858194 14.517651 8.492895 9.729332 48 H 7.108160 9.844296 12.366005 6.147200 8.023735 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612381 10.695640 12.765243 0.000000 10 C 3.202961 2.981006 4.424001 10.333080 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549767 2.430094 3.603318 10.350759 1.548989 13 C 4.651894 3.361868 4.203083 11.779290 1.536036 14 C 3.034388 5.406959 6.926065 10.127370 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509288 4.204496 4.387979 12.884818 2.574380 17 C 5.475413 3.645474 4.511213 12.166803 2.548321 18 C 1.379250 6.026474 7.801378 6.864872 4.410783 19 C 6.842165 5.098882 4.858605 14.183300 3.864265 20 C 6.814937 4.635702 4.969184 13.523116 3.842575 21 C 6.047938 2.199929 1.323503 12.298053 3.533848 22 C 2.314100 6.502047 7.984021 7.766373 4.791466 23 C 7.380462 5.253567 5.111392 14.448950 4.328487 24 C 2.458086 6.737568 8.668003 5.389379 5.515266 25 C 6.440144 1.321899 1.355336 11.800355 4.085012 26 C 3.735953 7.973058 9.819379 4.831777 6.818197 27 C 2.840962 6.460193 8.564320 4.832479 5.545679 28 C 4.873692 8.819348 10.745444 3.509287 7.911220 29 C 4.223578 7.473561 9.607436 3.509909 6.839732 30 C 5.069438 8.597604 10.649719 2.595193 7.921457 31 C 6.470616 9.728359 11.796116 1.159968 9.242878 32 H 3.327891 4.961264 5.978551 10.939911 2.140846 33 H 2.962033 2.720161 4.199037 9.365027 2.164533 34 H 3.988904 3.304957 3.917118 10.994533 2.197698 35 H 2.807881 5.334177 7.110251 9.346134 2.829652 36 H 4.068376 5.512143 6.830554 11.090786 2.771192 37 H 3.275122 6.411627 7.883625 10.194376 3.500348 38 H 3.768757 1.993184 4.083152 9.650549 1.934901 39 H 5.246341 3.541899 4.828581 11.462967 2.713067 40 H 7.577762 5.921292 5.385474 15.026322 4.725859 41 H 7.554436 5.219722 5.571441 13.929292 4.711314 42 H 6.373578 3.227732 2.152703 12.893975 3.924778 43 H 3.356631 7.350134 8.731320 7.731070 5.807647 44 H 7.161661 2.101098 2.150310 11.999250 4.923988 45 H 4.091000 8.429978 10.129658 5.633763 7.125676 46 H 2.471781 5.645160 7.815837 5.650268 4.742734 47 H 5.836450 9.800431 11.667042 3.491821 8.899245 48 H 4.855990 7.557883 9.746107 3.492574 7.152581 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839506 4.492046 17 C 3.566390 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410192 5.889777 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831681 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829586 2.528447 3.456228 6.032829 5.413414 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529097 24 C 4.940782 5.521578 7.020509 5.352437 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171635 26 C 6.159979 6.701180 8.326038 6.588378 4.722533 27 C 5.225216 5.707776 7.007960 5.441387 4.126024 28 C 7.353711 7.814508 9.423600 7.673780 5.972426 29 C 6.586578 6.977955 8.276333 6.709233 5.510733 30 C 7.537883 7.935842 9.402856 7.727176 6.302620 31 C 8.918586 9.259371 10.704538 9.041169 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071142 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780126 3.754700 39 H 3.753460 3.880689 2.130288 3.631860 4.938104 40 H 5.161222 5.067868 3.424289 5.643456 6.474512 41 H 5.624890 5.706664 3.422490 5.391187 7.023710 42 H 4.987571 2.864246 3.752468 6.271983 5.568175 43 H 4.950374 5.420831 7.181151 5.813844 3.495997 44 H 6.467616 4.458131 4.880597 7.254556 7.021237 45 H 6.338684 6.919261 8.607017 6.861774 4.846118 46 H 4.581839 5.060432 6.146646 4.726482 3.725670 47 H 8.289200 8.740401 10.414996 8.629812 6.866147 48 H 7.053624 7.377354 8.512019 7.063621 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147672 6.837616 4.230611 4.780767 22 C 6.655098 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899974 7.769317 1.475714 9.253533 9.142171 25 C 4.683043 4.173644 7.310924 5.294671 4.836391 26 C 9.123619 9.133867 2.510061 10.488923 10.501123 27 C 8.072781 7.528452 2.483908 9.379331 8.906633 28 C 10.312721 10.122474 3.780505 11.670741 11.502617 29 C 9.391454 8.693899 3.763538 10.679798 10.060447 30 C 10.434103 9.927455 4.269714 11.758903 11.304750 31 C 11.781778 11.146799 5.704916 13.091570 12.513641 32 H 2.751930 3.850039 4.310124 3.981664 4.820208 33 H 4.138133 4.472479 3.618168 5.461287 5.724492 34 H 2.923811 4.160708 4.696612 4.203034 5.158416 35 H 4.565804 3.833890 4.109529 5.587752 4.990374 36 H 3.377845 3.005261 5.356392 4.164647 3.854491 37 H 4.558886 4.630795 4.321856 5.527155 5.584714 38 H 3.997521 2.873332 4.912439 5.045680 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411920 4.634018 7.088800 4.058827 5.147563 43 H 7.572317 8.317318 2.212293 8.917382 9.574534 44 H 5.567530 4.712716 8.037162 6.062602 5.266657 45 H 9.261733 9.535065 2.740363 10.627616 10.875140 46 H 7.295596 6.557484 2.672965 8.560001 7.927326 47 H 11.252218 11.157560 4.654904 12.617885 12.535417 48 H 9.716672 8.764536 4.630725 10.951183 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793622 8.843796 0.000000 24 C 7.841123 2.537994 9.783000 0.000000 25 C 2.091132 7.715565 5.337634 8.014522 0.000000 26 C 8.966702 3.031831 11.090275 1.400496 9.217608 27 C 7.909670 3.763459 9.720916 1.400251 7.721215 28 C 9.996816 4.411924 12.188685 2.421671 10.036203 29 C 9.057148 4.946489 10.951187 2.421943 8.676063 30 C 10.038535 5.208144 12.127061 2.794186 9.791615 31 C 11.270351 6.619396 13.398725 4.229411 10.871949 32 H 4.832634 4.221260 4.845959 5.693921 5.970424 33 H 3.239208 3.840995 6.110762 4.615206 3.884415 34 H 2.644659 4.517348 5.147156 5.954847 4.136157 35 H 6.343089 4.880191 5.736294 4.917815 6.513315 36 H 6.020110 5.791847 4.338275 6.412949 6.495576 37 H 6.910562 4.657282 5.956006 5.393516 7.551897 38 H 3.705135 5.655953 5.087986 5.587572 3.185212 39 H 4.597548 7.261055 3.369265 7.389151 4.185260 40 H 4.720482 8.515660 2.161347 9.973189 6.024608 41 H 5.585748 9.420156 2.144185 9.811625 5.310998 42 H 1.080328 6.933974 4.875622 8.211490 3.150495 43 H 7.625571 1.079879 9.813995 2.942753 8.520084 44 H 3.135364 8.552935 5.900873 8.604919 1.080400 45 H 9.182640 2.744861 11.344053 2.162149 9.658320 46 H 7.219943 4.025241 8.806457 2.146489 6.912409 47 H 10.897012 5.075217 13.184307 3.404368 10.998756 48 H 9.324449 5.884776 11.092363 3.404938 8.705359 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148833 8.073797 7.527298 8.390852 33 H 5.755548 4.825389 6.829792 6.063778 6.962663 34 H 7.021067 6.359796 8.228110 7.669738 8.514572 35 H 6.211735 4.761067 7.162930 5.941599 7.047791 36 H 7.669643 6.422056 8.738487 7.660648 8.735788 37 H 6.492812 5.654231 7.607139 6.900871 7.786339 38 H 6.947031 5.176122 7.788337 6.252186 7.487610 39 H 8.782178 6.970313 9.663044 8.043107 9.335715 40 H 11.150579 10.206543 12.381124 11.534260 12.557966 41 H 11.193360 9.448704 12.122120 10.523916 11.818885 42 H 9.268747 8.446111 10.381099 9.651248 10.555560 43 H 2.929750 4.299355 4.258229 5.300109 5.283168 44 H 9.811720 8.161099 10.523016 8.996806 10.151560 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276937 3.312131 0.000000 34 H 9.878811 2.593863 1.778320 0.000000 35 H 8.297140 3.058463 4.282394 4.730454 0.000000 36 H 10.023439 2.492838 4.743553 4.531048 1.775913 37 H 9.105254 2.474573 4.897819 4.856647 1.774434 38 H 8.654477 4.034882 2.571810 3.478964 3.480640 39 H 10.486102 4.305561 4.508529 4.617703 3.518806 40 H 13.917338 4.512081 6.141395 4.678339 6.463627 41 H 12.964234 5.796006 6.571736 6.158344 5.545977 42 H 11.835645 4.756168 3.632457 2.540781 6.741896 43 H 6.623137 5.156665 4.671496 5.291633 5.938291 44 H 11.136685 6.907493 4.774630 5.187816 7.120303 45 H 4.583693 6.828601 6.010736 7.074228 6.644185 46 H 4.597578 5.588902 4.280190 5.824766 3.959127 47 H 2.675653 8.947843 7.744576 9.086267 8.163125 48 H 2.675796 8.059322 6.514377 8.172789 6.186784 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149873 4.689409 2.394782 0.000000 40 H 4.973080 6.181357 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734763 2.494155 4.297952 42 H 6.246245 7.042842 4.522383 5.255254 4.317013 43 H 6.830493 5.623951 6.644438 8.318930 9.355294 44 H 7.183231 8.308084 3.709124 4.560073 6.823415 45 H 7.949831 6.655668 7.499267 9.293990 11.201520 46 H 5.630106 5.099297 4.217423 5.943335 9.439507 47 H 9.706603 8.493286 8.834679 10.723935 13.291023 48 H 7.930815 7.348399 6.307390 8.008316 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043210 0.000000 43 H 10.463364 7.604941 0.000000 44 H 5.541753 4.166382 9.360436 0.000000 45 H 11.636934 9.362752 2.295590 10.334141 0.000000 46 H 8.425464 7.825622 4.765778 7.322271 4.294798 47 H 13.175193 11.234702 4.715166 11.495792 2.454999 48 H 10.459449 10.012161 6.316040 8.902877 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627302 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 3103.0273499848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852298980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000505 -0.000003392 -0.000002242 2 9 0.000000357 -0.000002194 -0.000000387 3 9 -0.000000309 0.000001931 0.000000423 4 8 -0.000000249 0.000001603 0.000000613 5 7 0.000000220 -0.000000916 0.000003113 6 7 0.000000028 -0.000000405 -0.000001533 7 7 -0.000000037 0.000000559 0.000004007 8 7 0.000000253 -0.000000760 0.000005488 9 7 -0.000000321 0.000001902 -0.000000509 10 6 -0.000000037 0.000000186 0.000000174 11 6 0.000000040 -0.000000405 -0.000001720 12 6 0.000000260 -0.000001284 0.000001466 13 6 -0.000000108 0.000000664 0.000000168 14 6 -0.000000254 0.000001127 -0.000003006 15 6 0.000000190 -0.000001160 -0.000001814 16 6 0.000000085 -0.000000558 -0.000000022 17 6 -0.000000369 0.000002321 0.000000578 18 6 0.000000150 -0.000001493 -0.000001799 19 6 0.000000048 -0.000000157 0.000000024 20 6 -0.000000468 0.000002769 0.000000635 21 6 0.000000354 -0.000001576 0.000004097 22 6 0.000000526 -0.000003143 -0.000002038 23 6 -0.000000268 0.000001533 0.000000322 24 6 0.000000121 -0.000000768 -0.000001464 25 6 0.000000012 0.000000579 0.000005417 26 6 0.000000292 -0.000001728 -0.000001936 27 6 -0.000000157 0.000000915 -0.000000823 28 6 0.000000138 -0.000001031 -0.000001754 29 6 -0.000000237 0.000001576 -0.000000466 30 6 -0.000000081 0.000000635 -0.000001013 31 6 -0.000000337 0.000001269 -0.000000659 32 1 0.000000199 -0.000001356 -0.000002115 33 1 0.000000276 -0.000001439 0.000001574 34 1 0.000000439 -0.000002491 0.000001039 35 1 -0.000000414 0.000002107 -0.000002642 36 1 -0.000000342 0.000001692 -0.000002967 37 1 -0.000000202 0.000000682 -0.000004316 38 1 -0.000000275 0.000001756 0.000001846 39 1 -0.000000545 0.000003273 0.000000755 40 1 0.000000185 -0.000001141 -0.000000207 41 1 -0.000000680 0.000004083 0.000000887 42 1 0.000000544 -0.000002775 0.000003625 43 1 0.000000691 -0.000004238 -0.000002238 44 1 -0.000000148 0.000001577 0.000006370 45 1 0.000000456 -0.000003020 -0.000002524 46 1 -0.000000292 0.000001625 -0.000000416 47 1 0.000000259 -0.000001803 -0.000002054 48 1 -0.000000497 0.000002868 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001756 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 0.000000041 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 Trust test= 0.00D+00 RLast= 8.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.08859725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 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2.11094 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00000 -0.00000 -2.84256 D6 -0.75684 0.00000 0.00000 -0.00000 -0.00000 -0.75685 D7 1.35651 0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00000 0.00000 -0.92015 D31 1.25127 -0.00000 0.00000 0.00000 0.00000 1.25128 D32 -2.98622 0.00000 0.00000 0.00000 0.00000 -2.98622 D33 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99092 D34 -0.81950 0.00000 0.00000 0.00000 0.00000 -0.81950 D35 1.22619 0.00000 0.00000 0.00000 0.00000 1.22619 D36 1.17585 0.00000 0.00000 0.00000 0.00000 1.17585 D37 -2.93591 -0.00000 0.00000 0.00000 0.00000 -2.93591 D38 -0.89022 0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23060 -0.00000 0.00000 0.00000 0.00000 1.23061 D40 -0.85353 0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 -0.00000 0.00000 0.00000 0.00000 -0.88770 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 0.00000 0.00000 0.00000 -3.07063 D49 0.06471 0.00000 0.00000 0.00000 0.00000 0.06471 D50 1.14976 0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99808 0.00000 0.00000 0.00000 0.00000 -1.99808 D52 -0.96892 -0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16643 D54 1.11855 0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07226 D58 3.10860 -0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93016 0.00000 0.00000 0.00001 0.00001 1.93017 D64 -1.22182 0.00000 0.00000 0.00001 0.00001 -1.22181 D65 -2.17107 0.00000 0.00000 0.00001 0.00001 -2.17105 D66 0.96014 0.00000 0.00000 0.00001 0.00001 0.96015 D67 -0.10462 0.00000 0.00000 0.00001 0.00001 -0.10460 D68 3.02659 0.00000 0.00000 0.00001 0.00001 3.02660 D69 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 0.00000 0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D74 0.01608 -0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92654 0.00000 0.00000 0.00007 0.00007 -2.92646 D90 0.21670 0.00000 0.00000 0.00007 0.00007 0.21677 D91 0.22978 0.00000 0.00000 0.00008 0.00008 0.22986 D92 -2.91017 0.00000 0.00000 0.00008 0.00008 -2.91009 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00001 0.00001 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00001 0.00001 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.095418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702653 2.596025 2 9 0 -3.549733 -0.996897 1.767341 3 9 0 -6.992077 -0.956231 -1.398001 4 8 0 -0.814858 0.235577 -1.266443 5 7 0 -2.117978 2.018922 0.700386 6 7 0 1.555442 -1.053184 0.250010 7 7 0 -1.848157 2.725544 -0.421966 8 7 0 -3.657535 3.572044 0.623952 9 7 0 8.632051 0.992312 -1.669865 10 6 0 -1.513916 -0.222746 -0.135146 11 6 0 -0.878892 -1.581469 0.288214 12 6 0 -1.366023 0.817229 1.003250 13 6 0 -2.998721 -0.432977 -0.467660 14 6 0 -0.818777 -2.562070 -0.887479 15 6 0 0.489166 -1.409263 0.897566 16 6 0 -3.943087 -0.804507 0.487844 17 6 0 -3.470898 -0.248782 -1.767164 18 6 0 2.658560 -0.984804 1.075106 19 6 0 -5.286274 -0.986566 0.209003 20 6 0 -4.810139 -0.420921 -2.100095 21 6 0 -3.202389 2.529645 1.300639 22 6 0 2.416983 -1.301294 2.383376 23 6 0 -5.695610 -0.786900 -1.100011 24 6 0 3.953514 -0.574081 0.498798 25 6 0 -2.798447 3.644437 -0.421831 26 6 0 5.151764 -0.726384 1.207593 27 6 0 3.989652 -0.016938 -0.785331 28 6 0 6.357026 -0.323162 0.655836 29 6 0 5.189554 0.387784 -1.348586 30 6 0 6.378875 0.237092 -0.626855 31 6 0 7.624955 0.654490 -1.203860 32 1 0 -1.530687 -1.998298 1.060830 33 1 0 -0.311704 1.081036 1.105839 34 1 0 -1.733433 0.429178 1.952120 35 1 0 -0.159702 -2.178740 -1.667179 36 1 0 -1.814761 -2.714495 -1.309953 37 1 0 -0.436487 -3.527479 -0.547845 38 1 0 -1.011851 1.182574 -1.366750 39 1 0 -2.757878 0.030806 -2.532853 40 1 0 -5.983274 -1.271783 0.986507 41 1 0 -5.164123 -0.275506 -3.113348 42 1 0 -3.611514 2.120438 2.212929 43 1 0 3.101846 -1.308167 3.218274 44 1 0 -2.866349 4.390490 -1.200329 45 1 0 5.152436 -1.174275 2.195040 46 1 0 3.063225 0.096807 -1.335517 47 1 0 7.280172 -0.445854 1.210572 48 1 0 5.209096 0.820838 -2.342208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600395 4.266424 6.292515 0.000000 5 N 5.073564 3.504780 6.083717 2.957508 0.000000 6 N 2.560130 5.326187 8.705482 3.094973 4.809853 7 N 5.960958 4.641658 6.400627 2.825027 1.353436 8 N 7.158820 4.711070 5.976014 4.773512 2.188211 9 N 9.348241 12.812774 15.747511 9.485752 11.056000 10 C 3.851201 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108526 6.372227 2.392220 3.829887 12 C 3.663003 2.939979 6.368960 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419560 2.855144 14 C 3.920971 4.117761 6.399139 2.823200 5.019435 15 C 1.745160 4.152018 7.838614 3.014782 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368672 17 C 6.250863 3.613671 3.610466 2.745883 3.614094 18 C 2.534430 6.246778 9.962523 4.363120 5.654918 19 C 6.542094 2.333259 2.343746 4.864579 4.394601 20 C 7.399413 4.108216 2.353794 4.133792 4.587294 21 C 5.942319 3.574207 5.813409 4.189625 1.340555 22 C 1.715645 6.006151 10.146344 5.111550 5.867040 23 C 7.497145 3.587561 1.341007 4.989478 4.890145 24 C 3.981740 7.621463 11.115298 5.148689 6.605098 25 C 7.097857 5.186413 6.301236 4.033400 2.089188 26 C 4.705953 8.723677 12.422352 6.530452 7.787369 27 C 4.968839 8.019899 11.038841 4.835137 6.607210 28 C 6.079920 9.991658 13.521005 7.446023 8.792783 29 C 6.287146 9.380911 12.255650 6.006903 7.762662 30 C 6.759631 10.287476 13.446228 7.222110 8.782539 31 C 8.190713 11.680273 14.706793 8.450436 10.020608 32 H 2.775463 2.361887 6.079353 3.304361 4.075891 33 H 3.335208 3.903872 7.419371 2.568207 2.075247 34 H 3.345038 2.316631 6.387176 3.352672 2.059612 35 H 4.387725 4.968400 6.946103 2.533524 5.201978 36 H 4.787803 3.928105 5.468441 3.115224 5.151567 37 H 3.827743 4.632087 7.092943 3.849693 5.928580 38 H 5.213123 4.584045 6.351265 0.972456 2.489186 39 H 6.457843 4.491645 4.493392 2.328316 3.849145 40 H 6.948555 2.570484 2.608282 5.836132 5.084400 41 H 8.352199 5.191126 2.597541 4.752723 5.393327 42 H 5.821965 3.149626 5.825197 4.845618 2.128085 43 H 2.452568 6.815100 11.105005 6.151130 6.682503 44 H 8.044107 6.188539 6.756340 4.634251 3.130033 45 H 4.439710 8.714479 12.666756 7.041175 8.080187 46 H 4.897771 7.386145 10.110485 3.881181 5.889337 47 H 6.780734 10.858199 14.517653 8.492907 9.729370 48 H 7.108156 9.844269 12.366007 6.147180 8.023640 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695611 12.765208 0.000000 10 C 3.202957 2.981005 4.423999 10.333072 0.000000 11 C 2.491290 4.471486 5.864492 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350733 1.548989 13 C 4.651892 3.361865 4.203076 11.779286 1.536036 14 C 3.034392 5.406957 6.926061 10.127384 2.553754 15 C 1.297330 4.929591 6.487173 8.869376 2.546891 16 C 5.509285 4.204491 4.387967 12.884811 2.574380 17 C 5.475413 3.645471 4.511206 12.166805 2.548321 18 C 1.379249 6.026475 7.801375 6.864870 4.410782 19 C 6.842163 5.098876 4.858590 14.183295 3.864265 20 C 6.814938 4.635699 4.969175 13.523121 3.842576 21 C 6.047928 2.199929 1.323503 12.298017 3.533847 22 C 2.314101 6.502060 7.984032 7.766367 4.791470 23 C 7.380461 5.253561 5.111379 14.448951 4.328487 24 C 2.458086 6.737560 8.667992 5.389377 5.515262 25 C 6.440137 1.321899 1.355336 11.800323 4.085010 26 C 3.735947 7.973090 9.819413 4.831777 6.818203 27 C 2.840971 6.460128 8.564248 4.832479 5.545661 28 C 4.873688 8.819370 10.745468 3.509287 7.911224 29 C 4.223585 7.473495 9.607363 3.509908 6.839715 30 C 5.069439 8.597582 10.649693 2.595193 7.921451 31 C 6.470617 9.728334 11.796085 1.159968 9.242871 32 H 3.327891 4.961265 5.978549 10.939912 2.140846 33 H 2.962022 2.720162 4.199039 9.364996 2.164534 34 H 3.988894 3.304957 3.917117 10.994505 2.197698 35 H 2.807883 5.334176 7.110249 9.346148 2.829653 36 H 4.068379 5.512137 6.830547 11.090799 2.771190 37 H 3.275132 6.411626 7.883621 10.194401 3.500348 38 H 3.768756 1.993183 4.083149 9.650540 1.934901 39 H 5.246341 3.541899 4.828578 11.462972 2.713067 40 H 7.577760 5.921285 5.385459 15.026315 4.725859 41 H 7.554437 5.219720 5.571433 13.929301 4.711315 42 H 6.373567 3.227732 2.152702 12.893938 3.924778 43 H 3.356631 7.350149 8.731334 7.731059 5.807652 44 H 7.161655 2.101098 2.150310 11.999220 4.923986 45 H 4.090987 8.430042 10.129731 5.633765 7.125688 46 H 2.471798 5.645043 7.815716 5.650268 4.742703 47 H 5.836443 9.800476 11.667093 3.491821 8.899254 48 H 4.856000 7.557780 9.745993 3.492573 7.152558 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532138 3.910754 3.075945 0.000000 15 C 1.507497 2.900029 3.870701 2.495208 0.000000 16 C 3.167462 3.088192 1.393862 3.839512 4.492045 17 C 3.566389 3.638966 1.394844 3.627519 4.912190 18 C 3.672706 4.410188 5.889776 4.293178 2.217646 19 C 4.448056 4.387810 2.448925 4.862408 5.831680 20 C 4.744007 4.798511 2.438489 4.688916 6.168098 21 C 4.829585 2.528447 3.456225 6.032828 5.413413 22 C 3.915481 4.550167 6.181603 4.770554 2.436343 23 C 5.075360 5.073683 2.792551 5.194217 6.529096 24 C 4.940782 5.521566 7.020507 5.352441 3.585841 25 C 5.612392 3.475025 4.082586 6.531205 6.171636 26 C 6.159971 6.701198 8.326041 6.588356 4.722527 27 C 5.225225 5.707724 7.007949 5.441427 4.126029 28 C 7.353705 7.814517 9.423603 7.673765 5.972422 29 C 6.586586 6.977905 8.276323 6.709270 5.510738 30 C 7.537884 7.935821 9.402852 7.727187 6.302620 31 C 8.918588 9.259347 10.704535 9.041182 7.719751 32 H 1.093397 2.820926 2.634698 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863495 4.224628 3.071140 35 H 2.167379 4.190732 3.542113 1.090530 2.755184 36 H 2.171114 4.245627 2.704911 1.092567 3.447441 37 H 2.163717 4.705999 4.018384 1.092479 2.726331 38 H 3.224363 2.424008 2.714041 3.780124 3.754704 39 H 3.753457 3.880689 2.130287 3.631856 4.938104 40 H 5.161224 5.067865 3.424289 5.643464 6.474511 41 H 5.624889 5.706664 3.422489 5.391188 7.023711 42 H 4.987571 2.864246 3.752466 6.271984 5.568173 43 H 4.950375 5.420839 7.181154 5.813842 3.495998 44 H 6.467614 4.458131 4.880590 7.254551 7.021238 45 H 6.338668 6.919304 8.607023 6.861726 4.846107 46 H 4.581856 5.060344 6.146628 4.726554 3.725680 47 H 8.289191 8.740426 10.415002 8.629784 6.866141 48 H 7.053637 7.377282 8.512005 7.063679 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796358 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510817 4.147670 6.837611 4.230601 4.780763 22 C 6.655097 7.280241 1.367515 8.010438 8.550314 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899970 7.769318 1.475714 9.253530 9.142173 25 C 4.683034 4.173639 7.310924 5.294660 4.836384 26 C 9.123621 9.133871 2.510061 10.488924 10.501125 27 C 8.072768 7.528450 2.483908 9.379322 8.906634 28 C 10.312722 10.122477 3.780504 11.670741 11.502621 29 C 9.391441 8.693898 3.763537 10.679789 10.060450 30 C 10.434097 9.927457 4.269713 11.758899 11.304754 31 C 11.781771 11.146801 5.704915 13.091566 12.513646 32 H 2.751931 3.850035 4.310123 3.981663 4.820205 33 H 4.138131 4.472479 3.618163 5.461286 5.724492 34 H 2.923808 4.160708 4.696605 4.203031 5.158415 35 H 4.565813 3.833896 4.109526 5.587762 4.990382 36 H 3.377855 3.005257 5.356392 4.164657 3.854490 37 H 4.558890 4.630793 4.321860 5.527159 5.584713 38 H 3.997518 2.873330 4.912444 5.045677 4.187599 39 H 3.350684 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409887 41 H 3.839188 2.163317 8.901720 3.399786 1.083112 42 H 3.411914 4.634017 7.088793 4.058819 5.147562 43 H 7.572318 8.317322 2.212292 8.917381 9.574537 44 H 5.567520 4.712709 8.037164 6.062589 5.266647 45 H 9.261738 9.535067 2.740360 10.627617 10.875139 46 H 7.295576 6.557478 2.672965 8.559987 7.927326 47 H 11.252222 11.157565 4.654903 12.617887 12.535421 48 H 9.716655 8.764534 4.630725 10.951172 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886635 0.000000 23 C 4.793615 8.843797 0.000000 24 C 7.841110 2.537992 9.782999 0.000000 25 C 2.091132 7.715578 5.337623 8.014514 0.000000 26 C 8.966730 3.031834 11.090276 1.400496 9.217644 27 C 7.909602 3.763452 9.720914 1.400251 7.721145 28 C 9.996833 4.411924 12.188686 2.421670 10.036229 29 C 9.057078 4.946482 10.951186 2.421943 8.675992 30 C 10.038508 5.208139 12.127061 2.794185 9.791592 31 C 11.270319 6.619391 13.398726 4.229410 10.871921 32 H 4.832635 4.221260 4.845957 5.693921 5.970423 33 H 3.239209 3.841006 6.110761 4.615192 3.884417 34 H 2.644658 4.517352 5.147154 5.954834 4.136156 35 H 6.343089 4.880186 5.736303 4.917818 6.513313 36 H 6.020108 5.791845 4.338281 6.412952 6.495568 37 H 6.910561 4.657279 5.956008 5.393527 7.551894 38 H 3.705134 5.655966 5.087983 5.587572 3.185210 39 H 4.597548 7.261060 3.369265 7.389153 4.185258 40 H 4.720472 8.515658 2.161347 9.973185 6.024596 41 H 5.585746 9.420159 2.144185 9.811629 5.310992 42 H 1.080328 6.933979 4.875617 8.211476 3.150494 43 H 7.625582 1.079879 9.813996 2.942749 8.520100 44 H 3.135364 8.552949 5.900860 8.604914 1.080400 45 H 9.182705 2.744870 11.344052 2.162148 9.658393 46 H 7.219829 4.025231 8.806452 2.146490 6.912286 47 H 10.897054 5.075220 13.184310 3.404368 10.998808 48 H 9.324346 5.884767 11.092361 3.404938 8.705246 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804003 6.148840 8.073791 7.527304 8.390853 33 H 5.755572 4.825322 6.829804 6.063716 6.962637 34 H 7.021082 6.359746 8.228116 7.669689 8.514549 35 H 6.211709 4.761111 7.162911 5.941640 7.047801 36 H 7.669622 6.422091 8.738472 7.660683 8.735797 37 H 6.492784 5.654291 7.607122 6.900928 7.786359 38 H 6.947051 5.176091 7.788353 6.252156 7.487604 39 H 8.782182 6.970314 9.663048 8.043110 9.335719 40 H 11.150579 10.206532 12.381123 11.534250 12.557960 41 H 11.193363 9.448710 12.122124 10.523924 11.818892 42 H 9.268772 8.446044 10.381113 9.651181 10.555531 43 H 2.929757 4.299340 4.258230 5.300093 5.283159 44 H 9.811760 8.161029 10.523046 8.996734 10.151540 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276908 3.312135 0.000000 34 H 9.878786 2.593867 1.778320 0.000000 35 H 8.297153 3.058463 4.282391 4.730454 0.000000 36 H 10.023451 2.492839 4.743552 4.531051 1.775913 37 H 9.105277 2.474571 4.897821 4.856648 1.774434 38 H 8.654469 4.034883 2.571812 3.478964 3.480639 39 H 10.486107 4.305557 4.508529 4.617703 3.518807 40 H 13.917332 4.512082 6.141393 4.678336 6.463638 41 H 12.964242 5.796002 6.571737 6.158343 5.545984 42 H 11.835611 4.756170 3.632458 2.540781 6.741897 43 H 6.623127 5.156666 4.671508 5.291638 5.938286 44 H 11.136659 6.907491 4.774632 5.187815 7.120300 45 H 4.583694 6.828586 6.010791 7.074268 6.644133 46 H 4.597578 5.588915 4.280079 5.824686 3.959214 47 H 2.675652 8.947834 7.744607 9.086289 8.163092 48 H 2.675797 8.059334 6.514289 8.172721 6.186850 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815210 0.000000 39 H 3.149862 4.689403 2.394781 0.000000 40 H 4.973092 6.181363 6.023017 4.948314 0.000000 41 H 4.518753 6.285513 4.734761 2.494156 4.297952 42 H 6.246247 7.042843 4.522382 5.255255 4.317004 43 H 6.830492 5.623948 6.644452 8.318935 9.355293 44 H 7.183221 8.308080 3.709121 4.560069 6.823401 45 H 7.949786 6.655603 7.499302 9.293991 11.201522 46 H 5.630171 5.099398 4.217359 5.943334 9.439491 47 H 9.706575 8.493249 8.834706 10.723941 13.291026 48 H 7.930870 7.348483 6.307341 8.008319 11.862907 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463368 7.604949 0.000000 44 H 5.541744 4.166382 9.360454 0.000000 45 H 11.636932 9.362813 2.295617 10.334218 0.000000 46 H 8.425472 7.825516 4.765759 7.322147 4.294797 47 H 13.175197 11.234741 4.715174 11.495850 2.455002 48 H 10.459460 10.012062 6.316021 8.902759 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627304 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 3103.0279739256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9858538057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000627 -0.000003384 -0.000002061 2 9 0.000000409 -0.000002220 -0.000000354 3 9 -0.000000354 0.000001943 0.000000389 4 8 -0.000000261 0.000001624 0.000000613 5 7 0.000000325 -0.000000756 0.000003158 6 7 -0.000000037 -0.000000284 -0.000001629 7 7 -0.000000191 0.000000561 0.000004275 8 7 0.000000343 -0.000000377 0.000005633 9 7 -0.000000251 0.000001849 -0.000000487 10 6 -0.000000059 0.000000226 0.000000060 11 6 -0.000000048 -0.000000266 -0.000001744 12 6 0.000000320 -0.000001369 0.000001558 13 6 -0.000000098 0.000000554 0.000000608 14 6 -0.000000240 0.000001211 -0.000002835 15 6 0.000000226 -0.000001302 -0.000002052 16 6 0.000000212 -0.000000518 -0.000000329 17 6 -0.000000462 0.000002264 0.000000422 18 6 0.000000507 -0.000001491 -0.000001609 19 6 -0.000000111 -0.000000194 -0.000000109 20 6 -0.000000375 0.000002843 0.000000586 21 6 0.000000254 -0.000001842 0.000003950 22 6 0.000000367 -0.000003167 -0.000002275 23 6 -0.000000252 0.000001469 0.000000533 24 6 -0.000000093 -0.000000753 -0.000001578 25 6 0.000000006 0.000000471 0.000005048 26 6 0.000000088 -0.000001728 -0.000001934 27 6 -0.000000161 0.000000703 -0.000000482 28 6 0.000000292 -0.000000982 -0.000001750 29 6 -0.000000341 0.000001623 -0.000000691 30 6 -0.000000148 0.000000473 -0.000000757 31 6 -0.000000186 0.000001459 -0.000000833 32 1 0.000000111 -0.000001340 -0.000002123 33 1 0.000000268 -0.000001455 0.000001552 34 1 0.000000490 -0.000002522 0.000001083 35 1 -0.000000400 0.000002112 -0.000002689 36 1 -0.000000359 0.000001684 -0.000002977 37 1 -0.000000175 0.000000668 -0.000004310 38 1 -0.000000218 0.000001700 0.000001866 39 1 -0.000000586 0.000003305 0.000000747 40 1 0.000000214 -0.000001132 -0.000000207 41 1 -0.000000652 0.000004098 0.000000904 42 1 0.000000574 -0.000002881 0.000003619 43 1 0.000000612 -0.000004238 -0.000002200 44 1 -0.000000157 0.000001614 0.000006400 45 1 0.000000488 -0.000002924 -0.000002540 46 1 -0.000000292 0.000001616 -0.000000453 47 1 0.000000241 -0.000001761 -0.000002055 48 1 -0.000000465 0.000002817 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001758 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 0.000000061 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.14D-11 DEPred=-3.10D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.62144686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90718 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75685 -0.00000 0.00000 0.00000 0.00000 -0.75684 D7 1.35651 0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 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0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.344145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702650 2.596022 2 9 0 -3.549737 -0.996911 1.767333 3 9 0 -6.992073 -0.956238 -1.398018 4 8 0 -0.814858 0.235590 -1.266436 5 7 0 -2.117983 2.018921 0.700402 6 7 0 1.555442 -1.053182 0.250007 7 7 0 -1.848159 2.725551 -0.421943 8 7 0 -3.657535 3.572049 0.623981 9 7 0 8.632055 0.992288 -1.669879 10 6 0 -1.513918 -0.222741 -0.135144 11 6 0 -0.878892 -1.581465 0.288210 12 6 0 -1.366028 0.817226 1.003260 13 6 0 -2.998721 -0.432974 -0.467662 14 6 0 -0.818776 -2.562061 -0.887487 15 6 0 0.489166 -1.409262 0.897562 16 6 0 -3.943088 -0.804514 0.487836 17 6 0 -3.470896 -0.248773 -1.767166 18 6 0 2.658559 -0.984801 1.075105 19 6 0 -5.286274 -0.986578 0.208990 20 6 0 -4.810135 -0.420915 -2.100103 21 6 0 -3.202393 2.529641 1.300658 22 6 0 2.416980 -1.301290 2.383375 23 6 0 -5.695607 -0.786905 -1.100023 24 6 0 3.953514 -0.574081 0.498796 25 6 0 -2.798447 3.644447 -0.421802 26 6 0 5.151759 -0.726335 1.207611 27 6 0 3.989659 -0.016990 -0.785355 28 6 0 6.357021 -0.323118 0.655851 29 6 0 5.189562 0.387725 -1.348614 30 6 0 6.378877 0.237081 -0.626864 31 6 0 7.624958 0.654473 -1.203872 32 1 0 -1.530687 -1.998298 1.060823 33 1 0 -0.311709 1.081033 1.105853 34 1 0 -1.733439 0.429168 1.952127 35 1 0 -0.159705 -2.178725 -1.667189 36 1 0 -1.814760 -2.714490 -1.309959 37 1 0 -0.436479 -3.527469 -0.547859 38 1 0 -1.011850 1.182587 -1.366737 39 1 0 -2.757876 0.030824 -2.532852 40 1 0 -5.983275 -1.271802 0.986491 41 1 0 -5.164117 -0.275494 -3.113356 42 1 0 -3.611521 2.120426 2.212944 43 1 0 3.101841 -1.308165 3.218274 44 1 0 -2.866346 4.390507 -1.200293 45 1 0 5.152427 -1.174181 2.195078 46 1 0 3.063237 0.096719 -1.335557 47 1 0 7.280162 -0.445772 1.210604 48 1 0 5.209108 0.820738 -2.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600390 4.266424 6.292516 0.000000 5 N 5.073555 3.504783 6.083724 2.957509 0.000000 6 N 2.560131 5.326190 8.705481 3.094973 4.809857 7 N 5.960948 4.641661 6.400637 2.825028 1.353436 8 N 7.158811 4.711079 5.976036 4.773515 2.188211 9 N 9.348243 12.812782 15.747509 9.485753 11.056017 10 C 3.851197 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372225 2.392219 3.829887 12 C 3.662995 2.939981 6.368963 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855147 14 C 3.920973 4.117756 6.399133 2.823202 5.019435 15 C 1.745161 4.152020 7.838613 3.014780 4.311442 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250862 3.613670 3.610466 2.745883 3.614098 18 C 2.534430 6.246781 9.962523 4.363117 5.654919 19 C 6.542094 2.333259 2.343746 4.864580 4.394608 20 C 7.399412 4.108215 2.353794 4.133792 4.587299 21 C 5.942311 3.574213 5.813423 4.189626 1.340555 22 C 1.715644 6.006152 10.146343 5.111545 5.867034 23 C 7.497145 3.587561 1.341007 4.989479 4.890152 24 C 3.981741 7.621467 11.115297 5.148688 6.605103 25 C 7.097847 5.186420 6.301254 4.033402 2.089188 26 C 4.705954 8.723676 12.422351 6.530446 7.787351 27 C 4.968841 8.019910 11.038840 4.835144 6.607246 28 C 6.079921 9.991658 13.521003 7.446018 8.792771 29 C 6.287148 9.380922 12.255648 6.006909 7.762698 30 C 6.759633 10.287482 13.446226 7.222110 8.782552 31 C 8.190716 11.680280 14.706790 8.450436 10.020622 32 H 2.775463 2.361884 6.079353 3.304361 4.075889 33 H 3.335197 3.903874 7.419373 2.568206 2.075247 34 H 3.345030 2.316633 6.387179 3.352672 2.059613 35 H 4.387730 4.968394 6.946091 2.533524 5.201978 36 H 4.787803 3.928097 5.468434 3.115232 5.151570 37 H 3.827745 4.632085 7.092941 3.849693 5.928580 38 H 5.213115 4.584046 6.351269 0.972456 2.489186 39 H 6.457841 4.491645 4.493391 2.328317 3.849147 40 H 6.948555 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393331 42 H 5.821957 3.149631 5.825208 4.845618 2.128084 43 H 2.452566 6.815100 11.105004 6.151124 6.682495 44 H 8.044097 6.188546 6.756361 4.634255 3.130033 45 H 4.439711 8.714474 12.666757 7.041167 8.080150 46 H 4.897774 7.386162 10.110484 3.881197 5.889400 47 H 6.780734 10.858196 14.517651 8.492899 9.729345 48 H 7.108158 9.844284 12.366004 6.147190 8.023694 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612382 10.695626 12.765225 0.000000 10 C 3.202958 2.981006 4.424002 10.333076 0.000000 11 C 2.491290 4.471486 5.864495 10.045717 1.558402 12 C 3.549761 2.430094 3.603318 10.350748 1.548989 13 C 4.651893 3.361869 4.203086 11.779288 1.536036 14 C 3.034390 5.406959 6.926066 10.127376 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509286 4.204496 4.387981 12.884815 2.574380 17 C 5.475412 3.645477 4.511219 12.166803 2.548321 18 C 1.379250 6.026473 7.801374 6.864872 4.410782 19 C 6.842163 5.098883 4.858609 14.183298 3.864265 20 C 6.814936 4.635706 4.969193 13.523117 3.842575 21 C 6.047932 2.199929 1.323503 12.298036 3.533849 22 C 2.314101 6.502051 7.984023 7.766371 4.791467 23 C 7.380461 5.253570 5.111399 14.448950 4.328487 24 C 2.458085 6.737562 8.667995 5.389379 5.515264 25 C 6.440139 1.321899 1.355337 11.800339 4.085013 26 C 3.735951 7.973068 9.819388 4.831777 6.818199 27 C 2.840965 6.460164 8.564287 4.832480 5.545671 28 C 4.873690 8.819354 10.745449 3.509287 7.911221 29 C 4.223580 7.473531 9.607402 3.509909 6.839724 30 C 5.069438 8.597592 10.649703 2.595193 7.921454 31 C 6.470616 9.728346 11.796098 1.159968 9.242875 32 H 3.327891 4.961264 5.978552 10.939911 2.140846 33 H 2.962026 2.720161 4.199037 9.365013 2.164533 34 H 3.988898 3.304957 3.917118 10.994521 2.197698 35 H 2.807885 5.334176 7.110251 9.346142 2.829651 36 H 4.068379 5.512144 6.830557 11.090793 2.771193 37 H 3.275125 6.411627 7.883627 10.194383 3.500348 38 H 3.768755 1.993184 4.083152 9.650544 1.934901 39 H 5.246340 3.541903 4.828588 11.462969 2.713067 40 H 7.577760 5.921292 5.385478 15.026319 4.725859 41 H 7.554435 5.219727 5.571451 13.929294 4.711314 42 H 6.373571 3.227732 2.152703 12.893958 3.924779 43 H 3.356631 7.350139 8.731323 7.731067 5.807649 44 H 7.161657 2.101098 2.150310 11.999234 4.923989 45 H 4.090996 8.430001 10.129683 5.633763 7.125681 46 H 2.471787 5.645110 7.815785 5.650269 4.742720 47 H 5.836447 9.800446 11.667058 3.491821 8.899249 48 H 4.855993 7.557838 9.746056 3.492575 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839507 4.492045 17 C 3.566388 3.638967 1.394844 3.627517 4.912189 18 C 3.672707 4.410189 5.889776 4.293178 2.217647 19 C 4.448054 4.387813 2.448925 4.862402 5.831680 20 C 4.744005 4.798512 2.438489 4.688912 6.168096 21 C 4.829586 2.528447 3.456230 6.032830 5.413414 22 C 3.915480 4.550162 6.181601 4.770555 2.436343 23 C 5.075358 5.073686 2.792551 5.194212 6.529095 24 C 4.940782 5.521571 7.020507 5.352439 3.585841 25 C 5.612394 3.475025 4.082594 6.531210 6.171635 26 C 6.159976 6.701186 8.326039 6.588370 4.722531 27 C 5.225219 5.707753 7.007954 5.441403 4.126025 28 C 7.353709 7.814510 9.423600 7.673774 5.972424 29 C 6.586580 6.977933 8.276327 6.709248 5.510734 30 C 7.537883 7.935831 9.402853 7.727181 6.302620 31 C 8.918587 9.259360 10.704536 9.041174 7.719751 32 H 1.093397 2.820923 2.634697 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071140 35 H 2.167379 4.190732 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726328 38 H 3.224363 2.424008 2.714043 3.780126 3.754701 39 H 3.753458 3.880690 2.130288 3.631857 4.938103 40 H 5.161222 5.067868 3.424289 5.643457 6.474510 41 H 5.624887 5.706666 3.422490 5.391184 7.023709 42 H 4.987570 2.864246 3.752469 6.271984 5.568173 43 H 4.950374 5.420833 7.181151 5.813843 3.495998 44 H 6.467617 4.458131 4.880599 7.254557 7.021237 45 H 6.338679 6.919277 8.607020 6.861756 4.846114 46 H 4.581845 5.060394 6.146637 4.726511 3.725673 47 H 8.289197 8.740410 10.414998 8.629801 6.866145 48 H 7.053628 7.377322 8.512012 7.063644 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383854 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510826 4.147677 6.837612 4.230614 4.780773 22 C 6.655097 7.280238 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634955 1.385979 1.384980 24 C 7.899972 7.769317 1.475714 9.253531 9.142171 25 C 4.683043 4.173649 7.310922 5.294674 4.836398 26 C 9.123619 9.133868 2.510061 10.488923 10.501123 27 C 8.072775 7.528450 2.483908 9.379326 8.906632 28 C 10.312721 10.122474 3.780504 11.670740 11.502618 29 C 9.391447 8.693897 3.763538 10.679793 10.060446 30 C 10.434100 9.927455 4.269713 11.758900 11.304750 31 C 11.781774 11.146799 5.704916 13.091567 12.513642 32 H 2.751929 3.850036 4.310124 3.981662 4.820205 33 H 4.138133 4.472480 3.618164 5.461288 5.724494 34 H 2.923811 4.160710 4.696608 4.203035 5.158417 35 H 4.565805 3.833888 4.109530 5.587752 4.990372 36 H 3.377848 3.005260 5.356393 4.164649 3.854489 37 H 4.558888 4.630793 4.321856 5.527157 5.584712 38 H 3.997521 2.873333 4.912440 5.045681 4.187602 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411921 4.634022 7.088795 4.058830 5.147569 43 H 7.572317 8.317319 2.212293 8.917381 9.574534 44 H 5.567531 4.712721 8.037160 6.062605 5.266665 45 H 9.261735 9.535065 2.740362 10.627616 10.875139 46 H 7.295586 6.557480 2.672964 8.559994 7.927324 47 H 11.252219 11.157562 4.654903 12.617885 12.535417 48 H 9.716663 8.764533 4.630725 10.951177 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793627 8.843795 0.000000 24 C 7.841115 2.537993 9.782999 0.000000 25 C 2.091132 7.715569 5.337639 8.014515 0.000000 26 C 8.966710 3.031833 11.090275 1.400496 9.217618 27 C 7.909640 3.763456 9.720914 1.400251 7.721183 28 C 9.996820 4.411925 12.188684 2.421671 10.036209 29 C 9.057116 4.946486 10.951185 2.421943 8.676030 30 C 10.038521 5.208143 12.127060 2.794186 9.791601 31 C 11.270335 6.619394 13.398724 4.229411 10.871933 32 H 4.832635 4.221260 4.845956 5.693921 5.970424 33 H 3.239208 3.840999 6.110764 4.615198 3.884415 34 H 2.644660 4.517348 5.147158 5.954840 4.136157 35 H 6.343089 4.880191 5.736293 4.917819 6.513315 36 H 6.020113 5.791845 4.338275 6.412951 6.495578 37 H 6.910563 4.657278 5.956006 5.393518 7.551898 38 H 3.705135 5.655958 5.087987 5.587570 3.185213 39 H 4.597552 7.261057 3.369265 7.389151 4.185266 40 H 4.720484 8.515658 2.161347 9.973186 6.024610 41 H 5.585755 9.420155 2.144185 9.811625 5.311006 42 H 1.080328 6.933975 4.875627 8.211481 3.150495 43 H 7.625573 1.079879 9.813995 2.942752 8.520089 44 H 3.135364 8.552939 5.900879 8.604913 1.080400 45 H 9.182664 2.744865 11.344053 2.162148 9.658345 46 H 7.219894 4.025237 8.806454 2.146489 6.912356 47 H 10.897025 5.075219 13.184307 3.404368 10.998773 48 H 9.324404 5.884773 11.092361 3.404938 8.705308 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390852 33 H 5.755555 4.825359 6.829795 6.063750 6.962651 34 H 7.021071 6.359773 8.228110 7.669716 8.514561 35 H 6.211728 4.761087 7.162925 5.941617 7.047797 36 H 7.669636 6.422071 8.738482 7.660663 8.735793 37 H 6.492799 5.654253 7.607130 6.900891 7.786345 38 H 6.947037 5.176107 7.788342 6.252171 7.487605 39 H 8.782180 6.970313 9.663045 8.043107 9.335715 40 H 11.150578 10.206537 12.381123 11.534254 12.557963 41 H 11.193360 9.448705 12.122120 10.523917 11.818886 42 H 9.268754 8.446081 10.381101 9.651218 10.555545 43 H 2.929754 4.299350 4.258231 5.300103 5.283166 44 H 9.811731 8.161066 10.523023 8.996772 10.151547 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276924 3.312131 0.000000 34 H 9.878799 2.593863 1.778320 0.000000 35 H 8.297147 3.058463 4.282392 4.730454 0.000000 36 H 10.023445 2.492837 4.743554 4.531049 1.775913 37 H 9.105260 2.474573 4.897818 4.856646 1.774434 38 H 8.654472 4.034882 2.571810 3.478964 3.480638 39 H 10.486103 4.305558 4.508530 4.617704 3.518802 40 H 13.917335 4.512079 6.141395 4.678339 6.463628 41 H 12.964235 5.796002 6.571738 6.158345 5.545974 42 H 11.835628 4.756169 3.632457 2.540781 6.741896 43 H 6.623135 5.156665 4.671501 5.291633 5.938291 44 H 11.136670 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828596 6.010756 7.074242 6.644168 46 H 4.597578 5.588906 4.280143 5.824731 3.959164 47 H 2.675653 8.947840 7.744587 9.086274 8.163115 48 H 2.675797 8.059326 6.514339 8.172759 6.186812 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149870 4.689406 2.394784 0.000000 40 H 4.973082 6.181359 6.023020 4.948314 0.000000 41 H 4.518753 6.285513 4.734765 2.494155 4.297952 42 H 6.246247 7.042843 4.522383 5.255258 4.317015 43 H 6.830491 5.623947 6.644443 8.318932 9.355292 44 H 7.183234 8.308085 3.709125 4.560079 6.823417 45 H 7.949814 6.655641 7.499280 9.293991 11.201521 46 H 5.630134 5.099336 4.217395 5.943334 9.439499 47 H 9.706592 8.493268 8.834688 10.723937 13.291024 48 H 7.930838 7.348430 6.307368 8.008316 11.862913 41 42 43 44 45 41 H 0.000000 42 H 6.043216 0.000000 43 H 10.463365 7.604942 0.000000 44 H 5.541762 4.166383 9.360441 0.000000 45 H 11.636932 9.362774 2.295602 10.334168 0.000000 46 H 8.425465 7.825576 4.765770 7.322218 4.294797 47 H 13.175193 11.234715 4.715171 11.495810 2.455000 48 H 10.459451 10.012118 6.316034 8.902824 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627303 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 3103.0274511837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853310976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 764. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003376 -0.000002304 2 9 0.000000347 -0.000002217 -0.000000412 3 9 -0.000000306 0.000001934 0.000000425 4 8 -0.000000269 0.000001605 0.000000578 5 7 0.000000157 -0.000000912 0.000003183 6 7 0.000000095 -0.000000454 -0.000001556 7 7 0.000000079 0.000000550 0.000003903 8 7 0.000000174 -0.000000930 0.000005436 9 7 -0.000000405 0.000001899 -0.000000486 10 6 -0.000000013 0.000000145 0.000000197 11 6 0.000000054 -0.000000427 -0.000001711 12 6 0.000000208 -0.000001226 0.000001424 13 6 -0.000000110 0.000000679 0.000000022 14 6 -0.000000258 0.000001082 -0.000003069 15 6 0.000000137 -0.000001141 -0.000001688 16 6 0.000000022 -0.000000575 0.000000069 17 6 -0.000000333 0.000002352 0.000000632 18 6 0.000000061 -0.000001470 -0.000001767 19 6 0.000000114 -0.000000157 0.000000063 20 6 -0.000000513 0.000002760 0.000000649 21 6 0.000000400 -0.000001536 0.000004113 22 6 0.000000567 -0.000003147 -0.000002007 23 6 -0.000000251 0.000001559 0.000000259 24 6 0.000000208 -0.000000788 -0.000001436 25 6 0.000000017 0.000000647 0.000005569 26 6 0.000000307 -0.000001689 -0.000001955 27 6 -0.000000160 0.000000937 -0.000000915 28 6 0.000000061 -0.000001082 -0.000001591 29 6 -0.000000306 0.000001535 -0.000000479 30 6 -0.000000156 0.000000656 -0.000001053 31 6 -0.000000138 0.000001291 -0.000000714 32 1 0.000000222 -0.000001357 -0.000002109 33 1 0.000000283 -0.000001440 0.000001579 34 1 0.000000424 -0.000002478 0.000001027 35 1 -0.000000415 0.000002114 -0.000002627 36 1 -0.000000343 0.000001700 -0.000002968 37 1 -0.000000215 0.000000691 -0.000004316 38 1 -0.000000281 0.000001763 0.000001851 39 1 -0.000000520 0.000003279 0.000000764 40 1 0.000000181 -0.000001152 -0.000000211 41 1 -0.000000695 0.000004095 0.000000882 42 1 0.000000537 -0.000002729 0.000003618 43 1 0.000000697 -0.000004241 -0.000002260 44 1 -0.000000134 0.000001567 0.000006358 45 1 0.000000449 -0.000003006 -0.000002515 46 1 -0.000000270 0.000001607 -0.000000417 47 1 0.000000282 -0.000001784 -0.000002052 48 1 -0.000000484 0.000002865 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000030 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.73D-12 DEPred=-1.34D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.14371475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -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 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.548898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702649 2.596026 2 9 0 -3.549736 -0.996909 1.767336 3 9 0 -6.992074 -0.956235 -1.398013 4 8 0 -0.814857 0.235585 -1.266437 5 7 0 -2.117982 2.018922 0.700395 6 7 0 1.555442 -1.053182 0.250009 7 7 0 -1.848157 2.725549 -0.421952 8 7 0 -3.657539 3.572044 0.623964 9 7 0 8.632053 0.992296 -1.669875 10 6 0 -1.513917 -0.222743 -0.135143 11 6 0 -0.878892 -1.581466 0.288214 12 6 0 -1.366027 0.817228 1.003257 13 6 0 -2.998720 -0.432976 -0.467661 14 6 0 -0.818776 -2.562065 -0.887480 15 6 0 0.489166 -1.409261 0.897565 16 6 0 -3.943087 -0.804513 0.487839 17 6 0 -3.470896 -0.248775 -1.767165 18 6 0 2.658560 -0.984801 1.075106 19 6 0 -5.286274 -0.986575 0.208994 20 6 0 -4.810136 -0.420915 -2.100100 21 6 0 -3.202395 2.529641 1.300647 22 6 0 2.416982 -1.301289 2.383376 23 6 0 -5.695607 -0.786903 -1.100019 24 6 0 3.953515 -0.574081 0.498797 25 6 0 -2.798447 3.644442 -0.421816 26 6 0 5.151762 -0.726360 1.207601 27 6 0 3.989656 -0.016964 -0.785344 28 6 0 6.357024 -0.323142 0.655841 29 6 0 5.189558 0.387754 -1.348601 30 6 0 6.378876 0.237085 -0.626861 31 6 0 7.624957 0.654479 -1.203869 32 1 0 -1.530686 -1.998297 1.060829 33 1 0 -0.311709 1.081035 1.105849 34 1 0 -1.733439 0.429173 1.952125 35 1 0 -0.159704 -2.178732 -1.667182 36 1 0 -1.814760 -2.714493 -1.309954 37 1 0 -0.436482 -3.527473 -0.547850 38 1 0 -1.011849 1.182582 -1.366741 39 1 0 -2.757876 0.030819 -2.532851 40 1 0 -5.983274 -1.271797 0.986496 41 1 0 -5.164118 -0.275496 -3.113353 42 1 0 -3.611524 2.120429 2.212933 43 1 0 3.101844 -1.308163 3.218275 44 1 0 -2.866346 4.390499 -1.200310 45 1 0 5.152433 -1.174228 2.195058 46 1 0 3.063231 0.096764 -1.335537 47 1 0 7.280168 -0.445815 1.210586 48 1 0 5.209102 0.820787 -2.342232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600391 4.266424 6.292515 0.000000 5 N 5.073559 3.504785 6.083720 2.957508 0.000000 6 N 2.560131 5.326189 8.705482 3.094972 4.809857 7 N 5.960951 4.641663 6.400634 2.825028 1.353436 8 N 7.158816 4.711078 5.976021 4.773512 2.188211 9 N 9.348242 12.812780 15.747509 9.485752 11.056012 10 C 3.851199 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662998 2.939981 6.368961 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419560 2.855146 14 C 3.920972 4.117754 6.399136 2.823202 5.019435 15 C 1.745161 4.152019 7.838614 3.014780 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368675 17 C 6.250863 3.613670 3.610466 2.745883 3.614095 18 C 2.534430 6.246780 9.962523 4.363117 5.654920 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399414 4.108216 2.353794 4.133792 4.587295 21 C 5.942316 3.574213 5.813412 4.189624 1.340555 22 C 1.715645 6.006153 10.146344 5.111546 5.867037 23 C 7.497146 3.587561 1.341007 4.989478 4.890148 24 C 3.981740 7.621466 11.115298 5.148687 6.605102 25 C 7.097851 5.186420 6.301245 4.033400 2.089188 26 C 4.705954 8.723678 12.422352 6.530448 7.787362 27 C 4.968840 8.019906 11.038840 4.835140 6.607230 28 C 6.079920 9.991660 13.521004 7.446020 8.792780 29 C 6.287147 9.380917 12.255648 6.006906 7.762683 30 C 6.759632 10.287480 13.446226 7.222109 8.782548 31 C 8.190714 11.680278 14.706791 8.450435 10.020618 32 H 2.775463 2.361883 6.079354 3.304361 4.075890 33 H 3.335200 3.903874 7.419372 2.568207 2.075247 34 H 3.345035 2.316634 6.387177 3.352672 2.059612 35 H 4.387728 4.968394 6.946095 2.533525 5.201978 36 H 4.787803 3.928096 5.468437 3.115229 5.151569 37 H 3.827745 4.632082 7.092942 3.849694 5.928580 38 H 5.213116 4.584046 6.351268 0.972456 2.489186 39 H 6.457842 4.491645 4.493392 2.328316 3.849143 40 H 6.948556 2.570483 2.608283 5.836132 5.084405 41 H 8.352199 5.191126 2.597541 4.752722 5.393327 42 H 5.821963 3.149630 5.825196 4.845616 2.128084 43 H 2.452567 6.815102 11.105005 6.151126 6.682499 44 H 8.044100 6.188547 6.756351 4.634252 3.130033 45 H 4.439710 8.714478 12.666757 7.041170 8.080171 46 H 4.897773 7.386154 10.110483 3.881188 5.889370 47 H 6.780734 10.858199 14.517652 8.492902 9.729360 48 H 7.108157 9.844277 12.366004 6.147185 8.023669 6 7 8 9 10 6 N 0.000000 7 N 5.129798 0.000000 8 N 6.979093 2.254852 0.000000 9 N 7.612382 10.695619 12.765221 0.000000 10 C 3.202958 2.981006 4.423999 10.333075 0.000000 11 C 2.491290 4.471486 5.864493 10.045718 1.558402 12 C 3.549761 2.430094 3.603318 10.350744 1.548989 13 C 4.651893 3.361869 4.203079 11.779287 1.536036 14 C 3.034390 5.406959 6.926062 10.127379 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509286 4.204496 4.387974 12.884813 2.574380 17 C 5.475412 3.645474 4.511208 12.166803 2.548321 18 C 1.379249 6.026473 7.801376 6.864871 4.410782 19 C 6.842163 5.098882 4.858599 14.183297 3.864265 20 C 6.814937 4.635703 4.969178 13.523117 3.842575 21 C 6.047932 2.199929 1.323503 12.298032 3.533846 22 C 2.314101 6.502053 7.984029 7.766370 4.791469 23 C 7.380461 5.253567 5.111385 14.448950 4.328487 24 C 2.458086 6.737561 8.667996 5.389378 5.515263 25 C 6.440138 1.321899 1.355336 11.800333 4.085011 26 C 3.735949 7.973079 9.819404 4.831777 6.818202 27 C 2.840968 6.460146 8.564270 4.832479 5.545667 28 C 4.873689 8.819362 10.745462 3.509287 7.911223 29 C 4.223583 7.473513 9.607385 3.509909 6.839720 30 C 5.069438 8.597588 10.649702 2.595193 7.921453 31 C 6.470616 9.728341 11.796096 1.159968 9.242874 32 H 3.327891 4.961264 5.978550 10.939912 2.140846 33 H 2.962026 2.720161 4.199038 9.365009 2.164533 34 H 3.988899 3.304957 3.917118 10.994518 2.197698 35 H 2.807884 5.334177 7.110248 9.346144 2.829652 36 H 4.068378 5.512142 6.830550 11.090795 2.771191 37 H 3.275127 6.411627 7.883622 10.194390 3.500348 38 H 3.768754 1.993184 4.083149 9.650541 1.934901 39 H 5.246340 3.541900 4.828577 11.462968 2.713067 40 H 7.577761 5.921292 5.385469 15.026318 4.725859 41 H 7.554436 5.219723 5.571435 13.929295 4.711314 42 H 6.373572 3.227732 2.152702 12.893955 3.924777 43 H 3.356631 7.350142 8.731330 7.731063 5.807650 44 H 7.161656 2.101098 2.150310 11.999228 4.923987 45 H 4.090991 8.430021 10.129711 5.633764 7.125685 46 H 2.471793 5.645076 7.815751 5.650269 4.742712 47 H 5.836445 9.800462 11.667080 3.491821 8.899252 48 H 4.855997 7.557810 9.746027 3.492574 7.152564 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839507 4.492045 17 C 3.566389 3.638965 1.394844 3.627519 4.912190 18 C 3.672707 4.410190 5.889776 4.293178 2.217647 19 C 4.448054 4.387811 2.448925 4.862403 5.831681 20 C 4.744007 4.798511 2.438489 4.688915 6.168097 21 C 4.829585 2.528447 3.456225 6.032828 5.413414 22 C 3.915481 4.550166 6.181603 4.770555 2.436343 23 C 5.075359 5.073684 2.792551 5.194214 6.529096 24 C 4.940782 5.521571 7.020507 5.352440 3.585841 25 C 5.612392 3.475025 4.082590 6.531207 6.171635 26 C 6.159973 6.701194 8.326040 6.588362 4.722529 27 C 5.225222 5.707741 7.007952 5.441415 4.126027 28 C 7.353707 7.814516 9.423602 7.673769 5.972423 29 C 6.586583 6.977922 8.276325 6.709258 5.510736 30 C 7.537883 7.935829 9.402853 7.727184 6.302620 31 C 8.918588 9.259357 10.704536 9.041178 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071142 35 H 2.167379 4.190732 3.542108 1.090530 2.755185 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754701 39 H 3.753459 3.880688 2.130287 3.631859 4.938104 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624889 5.706664 3.422489 5.391188 7.023711 42 H 4.987570 2.864246 3.752464 6.271982 5.568174 43 H 4.950375 5.420836 7.181153 5.813842 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021237 45 H 6.338673 6.919293 8.607022 6.861740 4.846110 46 H 4.581851 5.060371 6.146632 4.726532 3.725677 47 H 8.289194 8.740421 10.415000 8.629792 6.866143 48 H 7.053633 7.377305 8.512008 7.063661 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147669 6.837614 4.230606 4.780762 22 C 6.655098 7.280239 1.367515 8.010439 8.550313 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899971 7.769317 1.475714 9.253531 9.142171 25 C 4.683041 4.173642 7.310923 5.294668 4.836388 26 C 9.123621 9.133869 2.510061 10.488924 10.501124 27 C 8.072772 7.528449 2.483908 9.379324 8.906632 28 C 10.312722 10.122475 3.780504 11.670741 11.502618 29 C 9.391445 8.693896 3.763538 10.679791 10.060446 30 C 10.434099 9.927455 4.269713 11.758900 11.304751 31 C 11.781774 11.146799 5.704916 13.091567 12.513642 32 H 2.751930 3.850037 4.310123 3.981663 4.820207 33 H 4.138132 4.472479 3.618165 5.461287 5.724492 34 H 2.923810 4.160708 4.696609 4.203033 5.158415 35 H 4.565807 3.833892 4.109528 5.587754 4.990377 36 H 3.377848 3.005260 5.356392 4.164650 3.854491 37 H 4.558887 4.630795 4.321858 5.527156 5.584714 38 H 3.997521 2.873332 4.912440 5.045680 4.187601 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411915 4.634014 7.088798 4.058821 5.147558 43 H 7.572318 8.317321 2.212292 8.917382 9.574536 44 H 5.567528 4.712713 8.037161 6.062599 5.266654 45 H 9.261737 9.535066 2.740361 10.627618 10.875139 46 H 7.295581 6.557478 2.672965 8.559990 7.927324 47 H 11.252222 11.157563 4.654903 12.617887 12.535419 48 H 9.716659 8.764532 4.630725 10.951174 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793617 8.843797 0.000000 24 C 7.841116 2.537992 9.782999 0.000000 25 C 2.091132 7.715573 5.337631 8.014515 0.000000 26 C 8.966724 3.031834 11.090275 1.400496 9.217632 27 C 7.909624 3.763454 9.720913 1.400251 7.721165 28 C 9.996831 4.411925 12.188685 2.421671 10.036220 29 C 9.057101 4.946484 10.951185 2.421943 8.676012 30 C 10.038519 5.208141 12.127060 2.794186 9.791598 31 C 11.270332 6.619393 13.398724 4.229411 10.871929 32 H 4.832633 4.221260 4.845958 5.693921 5.970423 33 H 3.239209 3.841002 6.110762 4.615198 3.884416 34 H 2.644659 4.517352 5.147155 5.954840 4.136157 35 H 6.343087 4.880188 5.736296 4.917818 6.513314 36 H 6.020108 5.791845 4.338277 6.412951 6.495573 37 H 6.910560 4.657278 5.956007 5.393521 7.551896 38 H 3.705134 5.655959 5.087986 5.587569 3.185211 39 H 4.597545 7.261058 3.369265 7.389151 4.185258 40 H 4.720478 8.515659 2.161347 9.973186 6.024605 41 H 5.585744 9.420157 2.144185 9.811626 5.310996 42 H 1.080328 6.933981 4.875616 8.211483 3.150494 43 H 7.625580 1.079879 9.813997 2.942751 8.520094 44 H 3.135364 8.552942 5.900870 8.604913 1.080400 45 H 9.182689 2.744868 11.344053 2.162148 9.658370 46 H 7.219864 4.025234 8.806452 2.146489 6.912321 47 H 10.897045 5.075220 13.184309 3.404368 10.998792 48 H 9.324378 5.884770 11.092360 3.404938 8.705278 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148838 8.073793 7.527302 8.390853 33 H 5.755566 4.825344 6.829803 6.063737 6.962648 34 H 7.021080 6.359763 8.228117 7.669707 8.514560 35 H 6.211718 4.761099 7.162918 5.941628 7.047798 36 H 7.669628 6.422081 8.738476 7.660673 8.735795 37 H 6.492790 5.654271 7.607124 6.900908 7.786350 38 H 6.947043 5.176097 7.788346 6.252162 7.487604 39 H 8.782180 6.970312 9.663045 8.043106 9.335715 40 H 11.150580 10.206535 12.381124 11.534252 12.557962 41 H 11.193360 9.448706 12.122121 10.523919 11.818887 42 H 9.268769 8.446067 10.381114 9.651204 10.555544 43 H 2.929756 4.299345 4.258231 5.300098 5.283162 44 H 9.811745 8.161047 10.523035 8.996753 10.151543 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276920 3.312132 0.000000 34 H 9.878797 2.593864 1.778320 0.000000 35 H 8.297149 3.058463 4.282393 4.730454 0.000000 36 H 10.023447 2.492838 4.743553 4.531049 1.775913 37 H 9.105267 2.474572 4.897820 4.856647 1.774434 38 H 8.654469 4.034882 2.571811 3.478963 3.480639 39 H 10.486103 4.305560 4.508529 4.617702 3.518806 40 H 13.917334 4.512080 6.141394 4.678338 6.463630 41 H 12.964237 5.796004 6.571737 6.158343 5.545979 42 H 11.835626 4.756168 3.632459 2.540781 6.741895 43 H 6.623131 5.156665 4.671504 5.291638 5.938289 44 H 11.136665 6.907493 4.774631 5.187816 7.120301 45 H 4.583694 6.828591 6.010776 7.074259 6.644150 46 H 4.597578 5.588911 4.280114 5.824711 3.959189 47 H 2.675653 8.947837 7.744601 9.086286 8.163103 48 H 2.675797 8.059330 6.514318 8.172743 6.186831 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149870 4.689408 2.394782 0.000000 40 H 4.973083 6.181359 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734763 2.494156 4.297952 42 H 6.246243 7.042841 4.522381 5.255250 4.317007 43 H 6.830492 5.623948 6.644445 8.318933 9.355295 44 H 7.183228 8.308082 3.709123 4.560070 6.823413 45 H 7.949799 6.655620 7.499289 9.293990 11.201523 46 H 5.630153 5.099367 4.217375 5.943332 9.439495 47 H 9.706583 8.493257 8.834695 10.723937 13.291026 48 H 7.930854 7.348455 6.307353 8.008315 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463367 7.604950 0.000000 44 H 5.541750 4.166382 9.360445 0.000000 45 H 11.636932 9.362800 2.295610 10.334193 0.000000 46 H 8.425467 7.825549 4.765764 7.322181 4.294797 47 H 13.175193 11.234735 4.715173 11.495830 2.455001 48 H 10.459453 10.012095 6.316027 8.902791 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0276992934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855791867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003375 -0.000002201 2 9 0.000000387 -0.000002212 -0.000000347 3 9 -0.000000305 0.000001944 0.000000416 4 8 -0.000000256 0.000001616 0.000000638 5 7 0.000000195 -0.000000920 0.000003190 6 7 -0.000000073 -0.000000357 -0.000001636 7 7 -0.000000024 0.000000581 0.000004016 8 7 0.000000325 -0.000000687 0.000005555 9 7 -0.000000222 0.000001904 -0.000000539 10 6 -0.000000009 0.000000196 0.000000097 11 6 0.000000002 -0.000000348 -0.000001733 12 6 0.000000299 -0.000001356 0.000001489 13 6 -0.000000092 0.000000636 0.000000343 14 6 -0.000000244 0.000001151 -0.000002963 15 6 0.000000197 -0.000001223 -0.000001867 16 6 0.000000097 -0.000000542 -0.000000160 17 6 -0.000000417 0.000002320 0.000000507 18 6 0.000000286 -0.000001503 -0.000001664 19 6 0.000000001 -0.000000173 -0.000000025 20 6 -0.000000440 0.000002796 0.000000612 21 6 0.000000292 -0.000001586 0.000004034 22 6 0.000000436 -0.000003174 -0.000002059 23 6 -0.000000282 0.000001496 0.000000407 24 6 0.000000073 -0.000000756 -0.000001503 25 6 -0.000000054 0.000000582 0.000005330 26 6 0.000000292 -0.000001708 -0.000001903 27 6 -0.000000154 0.000000856 -0.000000791 28 6 0.000000193 -0.000000906 -0.000001873 29 6 -0.000000088 0.000001532 -0.000000486 30 6 -0.000000006 0.000000624 -0.000000990 31 6 -0.000000606 0.000001223 -0.000000559 32 1 0.000000171 -0.000001349 -0.000002117 33 1 0.000000279 -0.000001435 0.000001574 34 1 0.000000451 -0.000002499 0.000001050 35 1 -0.000000412 0.000002109 -0.000002653 36 1 -0.000000342 0.000001691 -0.000002970 37 1 -0.000000194 0.000000678 -0.000004318 38 1 -0.000000258 0.000001725 0.000001856 39 1 -0.000000560 0.000003294 0.000000747 40 1 0.000000197 -0.000001146 -0.000000214 41 1 -0.000000671 0.000004096 0.000000889 42 1 0.000000560 -0.000002808 0.000003604 43 1 0.000000666 -0.000004238 -0.000002242 44 1 -0.000000136 0.000001581 0.000006390 45 1 0.000000446 -0.000002930 -0.000002488 46 1 -0.000000307 0.000001557 -0.000000458 47 1 0.000000217 -0.000001729 -0.000002024 48 1 -0.000000498 0.000002773 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001753 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 0.000000068 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.91D-11 DEPred=-3.55D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.16068035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 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-3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11907 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00001 0.00001 3.12343 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-7.351539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702641 2.596017 2 9 0 -3.549746 -0.996933 1.767318 3 9 0 -6.992065 -0.956246 -1.398052 4 8 0 -0.814857 0.235617 -1.266422 5 7 0 -2.117997 2.018917 0.700437 6 7 0 1.555444 -1.053179 0.250002 7 7 0 -1.848174 2.725563 -0.421898 8 7 0 -3.657544 3.572051 0.624044 9 7 0 8.632065 0.992240 -1.669905 10 6 0 -1.513920 -0.222732 -0.135139 11 6 0 -0.878891 -1.581459 0.288199 12 6 0 -1.366039 0.817220 1.003279 13 6 0 -2.998721 -0.432967 -0.467667 14 6 0 -0.818770 -2.562042 -0.887507 15 6 0 0.489166 -1.409257 0.897554 16 6 0 -3.943091 -0.804523 0.487821 17 6 0 -3.470890 -0.248755 -1.767172 18 6 0 2.658560 -0.984795 1.075102 19 6 0 -5.286275 -0.986592 0.208966 20 6 0 -4.810126 -0.420901 -2.100118 21 6 0 -3.202404 2.529631 1.300703 22 6 0 2.416976 -1.301280 2.383372 23 6 0 -5.695602 -0.786907 -1.100047 24 6 0 3.953517 -0.574081 0.498792 25 6 0 -2.798459 3.644462 -0.421741 26 6 0 5.151749 -0.726233 1.207650 27 6 0 3.989678 -0.017101 -0.785407 28 6 0 6.357012 -0.323029 0.655884 29 6 0 5.189582 0.387601 -1.348672 30 6 0 6.378884 0.237057 -0.626879 31 6 0 7.624966 0.654437 -1.203893 32 1 0 -1.530685 -1.998302 1.060808 33 1 0 -0.311722 1.081030 1.105878 34 1 0 -1.733450 0.429148 1.952140 35 1 0 -0.159703 -2.178693 -1.667206 36 1 0 -1.814754 -2.714472 -1.309980 37 1 0 -0.436467 -3.527451 -0.547890 38 1 0 -1.011853 1.182615 -1.366712 39 1 0 -2.757868 0.030854 -2.532852 40 1 0 -5.983278 -1.271829 0.986460 41 1 0 -5.164102 -0.275471 -3.113371 42 1 0 -3.611530 2.120401 2.212983 43 1 0 3.101833 -1.308158 3.218275 44 1 0 -2.866358 4.390535 -1.200220 45 1 0 5.152409 -1.173987 2.195159 46 1 0 3.063267 0.096531 -1.335642 47 1 0 7.280143 -0.445603 1.210673 48 1 0 5.209139 0.820527 -2.342349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073536 3.504782 6.083731 2.957510 0.000000 6 N 2.560130 5.326198 8.705481 3.094974 4.809869 7 N 5.960929 4.641659 6.400641 2.825030 1.353436 8 N 7.158790 4.711084 5.976067 4.773523 2.188211 9 N 9.348247 12.812799 15.747505 9.485758 11.056058 10 C 3.851189 2.891941 5.669485 1.406617 2.467405 11 C 2.834613 3.108526 6.372223 2.392219 3.829886 12 C 3.662977 2.939981 6.368967 2.406991 1.449562 13 C 5.014517 2.369989 4.133550 2.419561 2.855149 14 C 3.920980 4.117754 6.399125 2.823205 5.019436 15 C 1.745162 4.152026 7.838612 3.014776 4.311442 16 C 5.233943 1.352351 3.588283 3.734315 3.368678 17 C 6.250857 3.613670 3.610466 2.745883 3.614104 18 C 2.534431 6.246790 9.962523 4.363114 5.654923 19 C 6.542096 2.333259 2.343747 4.864580 4.394612 20 C 7.399409 4.108215 2.353794 4.133792 4.587306 21 C 5.942291 3.574217 5.813445 4.189632 1.340555 22 C 1.715644 6.006157 10.146342 5.111535 5.867023 23 C 7.497145 3.587561 1.341007 4.989479 4.890158 24 C 3.981742 7.621478 11.115297 5.148687 6.605118 25 C 7.097827 5.186421 6.301271 4.033409 2.089188 26 C 4.705954 8.723676 12.422351 6.530435 7.787318 27 C 4.968846 8.019937 11.038840 4.835163 6.607329 28 C 6.079922 9.991661 13.521001 7.446010 8.792751 29 C 6.287153 9.380948 12.255647 6.006926 7.762780 30 C 6.759637 10.287498 13.446224 7.222113 8.782583 31 C 8.190719 11.680296 14.706787 8.450440 10.020659 32 H 2.775465 2.361886 6.079354 3.304361 4.075887 33 H 3.335175 3.903875 7.419376 2.568205 2.075246 34 H 3.345013 2.316635 6.387185 3.352672 2.059613 35 H 4.387738 4.968391 6.946078 2.533525 5.201979 36 H 4.787808 3.928092 5.468424 3.115239 5.151573 37 H 3.827757 4.632086 7.092936 3.849694 5.928580 38 H 5.213101 4.584046 6.351270 0.972456 2.489188 39 H 6.457835 4.491646 4.493391 2.328317 3.849153 40 H 6.948558 2.570483 2.608283 5.836132 5.084409 41 H 8.352193 5.191126 2.597541 4.752722 5.393339 42 H 5.821936 3.149636 5.825234 4.845622 2.128083 43 H 2.452563 6.815104 11.105003 6.151114 6.682482 44 H 8.044077 6.188547 6.756379 4.634262 3.130034 45 H 4.439710 8.714465 12.666760 7.041149 8.080076 46 H 4.897781 7.386201 10.110486 3.881235 5.889540 47 H 6.780733 10.858192 14.517649 8.492885 9.729298 48 H 7.108164 9.844319 12.366002 6.147217 8.023816 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612380 10.695669 12.765270 0.000000 10 C 3.202963 2.981007 4.424010 10.333086 0.000000 11 C 2.491290 4.471486 5.864501 10.045714 1.558402 12 C 3.549772 2.430094 3.603319 10.350778 1.548989 13 C 4.651895 3.361870 4.203101 11.779294 1.536036 14 C 3.034384 5.406961 6.926075 10.127356 2.553754 15 C 1.297330 4.929589 6.487175 8.869375 2.546891 16 C 5.509291 4.204495 4.387995 12.884824 2.574380 17 C 5.475411 3.645482 4.511243 12.166801 2.548321 18 C 1.379250 6.026476 7.801376 6.864873 4.410784 19 C 6.842166 5.098885 4.858629 14.183304 3.864266 20 C 6.814934 4.635711 4.969222 13.523111 3.842575 21 C 6.047944 2.199929 1.323503 12.298078 3.533854 22 C 2.314100 6.502039 7.984008 7.766377 4.791462 23 C 7.380461 5.253574 5.111427 14.448949 4.328487 24 C 2.458085 6.737577 8.668007 5.389380 5.515268 25 C 6.440151 1.321899 1.355337 11.800384 4.085017 26 C 3.735959 7.973033 9.819343 4.831777 6.818192 27 C 2.840954 6.460252 8.564378 4.832480 5.545694 28 C 4.873696 8.819332 10.745418 3.509286 7.911217 29 C 4.223572 7.473619 9.607496 3.509909 6.839745 30 C 5.069437 8.597625 10.649736 2.595193 7.921462 31 C 6.470614 9.728384 11.796137 1.159968 9.242884 32 H 3.327891 4.961262 5.978555 10.939909 2.140846 33 H 2.962040 2.720161 4.199033 9.365050 2.164533 34 H 3.988909 3.304957 3.917119 10.994552 2.197698 35 H 2.807882 5.334178 7.110259 9.346122 2.829650 36 H 4.068375 5.512150 6.830571 11.090775 2.771195 37 H 3.275113 6.411628 7.883635 10.194350 3.500348 38 H 3.768760 1.993187 4.083160 9.650561 1.934901 39 H 5.246338 3.541910 4.828611 11.462962 2.713067 40 H 7.577764 5.921292 5.385495 15.026327 4.725859 41 H 7.554430 5.219733 5.571483 13.929283 4.711314 42 H 6.373581 3.227731 2.152704 12.893998 3.924783 43 H 3.356632 7.350125 8.731303 7.731080 5.807643 44 H 7.161668 2.101098 2.150310 11.999280 4.923994 45 H 4.091012 8.429925 10.129588 5.633761 7.125666 46 H 2.471766 5.645262 7.815939 5.650269 4.742760 47 H 5.836455 9.800396 11.666991 3.491821 8.899238 48 H 4.855980 7.557974 9.746202 3.492576 7.152601 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075940 0.000000 15 C 1.507497 2.900029 3.870701 2.495206 0.000000 16 C 3.167460 3.088195 1.393861 3.839503 4.492048 17 C 3.566386 3.638969 1.394845 3.627512 4.912186 18 C 3.672708 4.410194 5.889777 4.293177 2.217648 19 C 4.448053 4.387815 2.448926 4.862396 5.831682 20 C 4.744003 4.798515 2.438489 4.688905 6.168094 21 C 4.829589 2.528448 3.456242 6.032836 5.413415 22 C 3.915480 4.550154 6.181598 4.770558 2.436343 23 C 5.075357 5.073689 2.792552 5.194205 6.529095 24 C 4.940782 5.521585 7.020510 5.352433 3.585841 25 C 5.612397 3.475026 4.082602 6.531217 6.171636 26 C 6.159985 6.701162 8.326034 6.588397 4.722537 27 C 5.225209 5.707818 7.007968 5.441353 4.126019 28 C 7.353715 7.814497 9.423598 7.673792 5.972429 29 C 6.586570 6.977995 8.276340 6.709200 5.510729 30 C 7.537882 7.935857 9.402858 7.727167 6.302620 31 C 8.918584 9.259388 10.704541 9.041156 7.719750 32 H 1.093397 2.820919 2.634699 2.149548 2.110314 33 H 2.842380 1.091653 3.462398 4.183618 2.624185 34 H 2.746181 1.089004 2.863498 4.224624 3.071141 35 H 2.167379 4.190732 3.542101 1.090530 2.755187 36 H 2.171114 4.245629 2.704909 1.092567 3.447440 37 H 2.163717 4.705996 4.018384 1.092479 2.726325 38 H 3.224362 2.424008 2.714043 3.780128 3.754698 39 H 3.753456 3.880693 2.130288 3.631854 4.938100 40 H 5.161221 5.067870 3.424289 5.643451 6.474513 41 H 5.624885 5.706669 3.422490 5.391177 7.023705 42 H 4.987573 2.864245 3.752481 6.271987 5.568174 43 H 4.950373 5.420823 7.181147 5.813845 3.495997 44 H 6.467621 4.458132 4.880607 7.254566 7.021238 45 H 6.338699 6.919223 8.607012 6.861815 4.846128 46 H 4.581825 5.060503 6.146661 4.726420 3.725662 47 H 8.289207 8.740377 10.414990 8.629836 6.866152 48 H 7.053611 7.377412 8.512030 7.063570 6.143863 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630173 6.796354 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510837 4.147694 6.837615 4.230630 4.780794 22 C 6.655098 7.280233 1.367515 8.010440 8.550307 23 C 2.364938 2.384115 8.634955 1.385979 1.384980 24 C 7.899978 7.769314 1.475714 9.253535 9.142168 25 C 4.683050 4.173665 7.310924 5.294684 4.836416 26 C 9.123618 9.133863 2.510063 10.488923 10.501120 27 C 8.072792 7.528452 2.483908 9.379338 8.906630 28 C 10.312721 10.122469 3.780506 11.670741 11.502613 29 C 9.391464 8.693898 3.763538 10.679805 10.060443 30 C 10.434108 9.927453 4.269715 11.758906 11.304746 31 C 11.781783 11.146795 5.704917 13.091573 12.513636 32 H 2.751931 3.850037 4.310125 3.981664 4.820205 33 H 4.138134 4.472482 3.618170 5.461290 5.724496 34 H 2.923814 4.160713 4.696614 4.203039 5.158422 35 H 4.565799 3.833878 4.109532 5.587743 4.990359 36 H 3.377842 3.005258 5.356392 4.164640 3.854483 37 H 4.558887 4.630791 4.321851 5.527154 5.584708 38 H 3.997520 2.873334 4.912439 5.045681 4.187603 39 H 3.350683 1.082981 6.586848 3.865954 2.145485 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901713 3.399786 1.083112 42 H 3.411935 4.634039 7.088798 4.058850 5.147591 43 H 7.572317 8.317313 2.212294 8.917382 9.574530 44 H 5.567537 4.712738 8.037162 6.062615 5.266684 45 H 9.261729 9.535062 2.740365 10.627614 10.875139 46 H 7.295613 6.557488 2.672965 8.560013 7.927324 47 H 11.252214 11.157554 4.654904 12.617882 12.535412 48 H 9.716686 8.764537 4.630725 10.951192 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886616 0.000000 23 C 4.793648 8.843795 0.000000 24 C 7.841129 2.537995 9.782999 0.000000 25 C 2.091133 7.715555 5.337655 8.014528 0.000000 26 C 8.966671 3.031829 11.090274 1.400497 9.217576 27 C 7.909725 3.763465 9.720918 1.400251 7.721276 28 C 9.996795 4.411924 12.188683 2.421672 10.036180 29 C 9.057202 4.946495 10.951188 2.421944 8.676125 30 C 10.038553 5.208148 12.127060 2.794188 9.791634 31 C 11.270373 6.619400 13.398723 4.229412 10.871973 32 H 4.832636 4.221261 4.845957 5.693921 5.970426 33 H 3.239205 3.840987 6.110766 4.615215 3.884413 34 H 2.644660 4.517342 5.147163 5.954854 4.136158 35 H 6.343094 4.880196 5.736281 4.917815 6.513321 36 H 6.020121 5.791848 4.338267 6.412946 6.495590 37 H 6.910568 4.657281 5.956002 5.393505 7.551904 38 H 3.705141 5.655947 5.087988 5.587574 3.185219 39 H 4.597569 7.261050 3.369265 7.389147 4.185283 40 H 4.720498 8.515661 2.161347 9.973192 6.024618 41 H 5.585778 9.420150 2.144186 9.811619 5.311028 42 H 1.080328 6.933962 4.875651 8.211494 3.150495 43 H 7.625556 1.079879 9.813993 2.942758 8.520071 44 H 3.135364 8.552924 5.900895 8.604926 1.080400 45 H 9.182578 2.744853 11.344053 2.162149 9.658256 46 H 7.220036 4.025250 8.806460 2.146489 6.912514 47 H 10.896968 5.075214 13.184304 3.404368 10.998710 48 H 9.324534 5.884784 11.092364 3.404938 8.705457 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426135 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804017 6.148827 8.073801 7.527292 8.390852 33 H 5.755525 4.825442 6.829779 6.063827 6.962682 34 H 7.021050 6.359835 8.228100 7.669776 8.514587 35 H 6.211760 4.761030 7.162947 5.941564 7.047783 36 H 7.669662 6.422026 8.738500 7.660619 8.735780 37 H 6.492834 5.654178 7.607151 6.900820 7.786319 38 H 6.947016 5.176152 7.788327 6.252214 7.487618 39 H 8.782174 6.970311 9.663038 8.043103 9.335710 40 H 11.150579 10.206552 12.381125 11.534269 12.557971 41 H 11.193356 9.448696 12.122113 10.523907 11.818877 42 H 9.268716 8.446161 10.381076 9.651299 10.555575 43 H 2.929745 4.299368 4.258229 5.300122 5.283177 44 H 9.811686 8.161161 10.522992 8.996871 10.151580 45 H 1.084277 3.402073 2.131799 3.872812 3.385142 46 H 3.392203 1.083470 3.871817 2.146185 3.393436 47 H 2.146817 3.872352 1.083968 3.408067 2.157520 48 H 3.872758 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276958 3.312127 0.000000 34 H 9.878828 2.593858 1.778320 0.000000 35 H 8.297129 3.058463 4.282395 4.730453 0.000000 36 H 10.023428 2.492836 4.743555 4.531047 1.775912 37 H 9.105230 2.474575 4.897817 4.856644 1.774433 38 H 8.654486 4.034881 2.571810 3.478964 3.480639 39 H 10.486096 4.305559 4.508532 4.617707 3.518793 40 H 13.917343 4.512081 6.141397 4.678343 6.463619 41 H 12.964224 5.796002 6.571740 6.158350 5.545959 42 H 11.835664 4.756169 3.632453 2.540780 6.741899 43 H 6.623147 5.156664 4.671487 5.291624 5.938297 44 H 11.136710 6.907496 4.774629 5.187817 7.120310 45 H 4.583692 6.828615 6.010686 7.074189 6.644233 46 H 4.597577 5.588890 4.280281 5.824830 3.959055 47 H 2.675653 8.947850 7.744546 9.086244 8.163155 48 H 2.675796 8.059312 6.514449 8.172843 6.186728 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815211 0.000000 39 H 3.149872 4.689404 2.394786 0.000000 40 H 4.973072 6.181357 6.023020 4.948314 0.000000 41 H 4.518748 6.285508 4.734766 2.494154 4.297952 42 H 6.246253 7.042847 4.522387 5.255273 4.317033 43 H 6.830493 5.623951 6.644431 8.318924 9.355295 44 H 7.183247 8.308092 3.709132 4.560098 6.823425 45 H 7.949871 6.655722 7.499241 9.293987 11.201519 46 H 5.630052 5.099209 4.217481 5.943335 9.439520 47 H 9.706627 8.493315 8.834660 10.723929 13.291021 48 H 7.930768 7.348324 6.307434 8.008313 11.862931 41 42 43 44 45 41 H 0.000000 42 H 6.043239 0.000000 43 H 10.463359 7.604925 0.000000 44 H 5.541786 4.166383 9.360422 0.000000 45 H 11.636934 9.362688 2.295567 10.334075 0.000000 46 H 8.425456 7.825708 4.765795 7.322380 4.294798 47 H 13.175187 11.234659 4.715161 11.495743 2.454997 48 H 10.459438 10.012240 6.316057 8.902981 4.956842 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833679 0.0627301 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0264709586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9843509278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000003 -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 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3047 1942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000349 -0.000003365 -0.000002506 2 9 0.000000296 -0.000002189 -0.000000470 3 9 -0.000000320 0.000001940 0.000000452 4 8 -0.000000234 0.000001632 0.000000519 5 7 0.000000070 -0.000001033 0.000003238 6 7 0.000000275 -0.000000574 -0.000001462 7 7 0.000000274 0.000000571 0.000003635 8 7 0.000000049 -0.000001305 0.000005246 9 7 -0.000000586 0.000001899 -0.000000450 10 6 -0.000000038 0.000000122 0.000000368 11 6 0.000000157 -0.000000558 -0.000001699 12 6 0.000000131 -0.000001156 0.000001290 13 6 -0.000000130 0.000000766 -0.000000393 14 6 -0.000000275 0.000001001 -0.000003214 15 6 0.000000059 -0.000001053 -0.000001370 16 6 -0.000000052 -0.000000644 0.000000413 17 6 -0.000000266 0.000002406 0.000000746 18 6 -0.000000206 -0.000001456 -0.000001947 19 6 0.000000205 -0.000000136 0.000000148 20 6 -0.000000618 0.000002707 0.000000699 21 6 0.000000510 -0.000001327 0.000004184 22 6 0.000000705 -0.000003080 -0.000001860 23 6 -0.000000181 0.000001605 0.000000081 24 6 0.000000378 -0.000000818 -0.000001360 25 6 0.000000008 0.000000744 0.000005950 26 6 0.000000416 -0.000001675 -0.000001973 27 6 -0.000000209 0.000001075 -0.000001135 28 6 -0.000000133 -0.000001237 -0.000001367 29 6 -0.000000435 0.000001490 -0.000000370 30 6 -0.000000228 0.000000748 -0.000001212 31 6 0.000000227 0.000001309 -0.000000798 32 1 0.000000312 -0.000001392 -0.000002100 33 1 0.000000298 -0.000001435 0.000001582 34 1 0.000000381 -0.000002450 0.000001006 35 1 -0.000000425 0.000002112 -0.000002578 36 1 -0.000000338 0.000001709 -0.000002958 37 1 -0.000000240 0.000000703 -0.000004318 38 1 -0.000000313 0.000001810 0.000001841 39 1 -0.000000481 0.000003276 0.000000790 40 1 0.000000165 -0.000001170 -0.000000205 41 1 -0.000000722 0.000004096 0.000000882 42 1 0.000000491 -0.000002623 0.000003641 43 1 0.000000767 -0.000004230 -0.000002306 44 1 -0.000000128 0.000001533 0.000006325 45 1 0.000000424 -0.000003063 -0.000002510 46 1 -0.000000242 0.000001602 -0.000000383 47 1 0.000000340 -0.000001793 -0.000002041 48 1 -0.000000489 0.000002908 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001763 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 0.000000101 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 7.41D-11 DEPred=-7.35D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.36720750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55222 0.44778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18398 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 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3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.134334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702639 2.596022 2 9 0 -3.549741 -0.996927 1.767325 3 9 0 -6.992069 -0.956236 -1.398035 4 8 0 -0.814857 0.235604 -1.266427 5 7 0 -2.117993 2.018919 0.700420 6 7 0 1.555445 -1.053181 0.250005 7 7 0 -1.848169 2.725557 -0.421920 8 7 0 -3.657551 3.572041 0.624006 9 7 0 8.632062 0.992261 -1.669893 10 6 0 -1.513918 -0.222736 -0.135140 11 6 0 -0.878890 -1.581461 0.288206 12 6 0 -1.366035 0.817224 1.003271 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818771 -2.562051 -0.887496 15 6 0 0.489167 -1.409258 0.897559 16 6 0 -3.943089 -0.804520 0.487829 17 6 0 -3.470892 -0.248760 -1.767168 18 6 0 2.658561 -0.984797 1.075103 19 6 0 -5.286274 -0.986584 0.208978 20 6 0 -4.810130 -0.420902 -2.100109 21 6 0 -3.202406 2.529631 1.300677 22 6 0 2.416980 -1.301280 2.383375 23 6 0 -5.695604 -0.786902 -1.100035 24 6 0 3.953518 -0.574082 0.498793 25 6 0 -2.798460 3.644449 -0.421775 26 6 0 5.151756 -0.726288 1.207629 27 6 0 3.989670 -0.017044 -0.785381 28 6 0 6.357019 -0.323079 0.655866 29 6 0 5.189574 0.387664 -1.348643 30 6 0 6.378883 0.237067 -0.626872 31 6 0 7.624964 0.654452 -1.203883 32 1 0 -1.530684 -1.998300 1.060817 33 1 0 -0.311718 1.081033 1.105868 34 1 0 -1.733447 0.429159 1.952135 35 1 0 -0.159700 -2.178709 -1.667195 36 1 0 -1.814755 -2.714478 -1.309970 37 1 0 -0.436473 -3.527460 -0.547873 38 1 0 -1.011851 1.182602 -1.366722 39 1 0 -2.757871 0.030844 -2.532850 40 1 0 -5.983276 -1.271817 0.986475 41 1 0 -5.164110 -0.275474 -3.113362 42 1 0 -3.611534 2.120408 2.212960 43 1 0 3.101839 -1.308155 3.218275 44 1 0 -2.866360 4.390515 -1.200261 45 1 0 5.152420 -1.174090 2.195116 46 1 0 3.063254 0.096629 -1.335599 47 1 0 7.280155 -0.445695 1.210636 48 1 0 5.209126 0.820635 -2.342301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073544 3.504784 6.083722 2.957509 0.000000 6 N 2.560130 5.326194 8.705482 3.094974 4.809867 7 N 5.960936 4.641662 6.400633 2.825029 1.353436 8 N 7.158800 4.711079 5.976031 4.773516 2.188211 9 N 9.348245 12.812792 15.747508 9.485757 11.056043 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662984 2.939982 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855147 14 C 3.920978 4.117752 6.399132 2.823203 5.019436 15 C 1.745161 4.152022 7.838614 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246786 9.962524 4.363115 5.654924 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133792 4.587297 21 C 5.942300 3.574214 5.813420 4.189627 1.340555 22 C 1.715644 6.006155 10.146344 5.111539 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621474 11.115299 5.148688 6.605115 25 C 7.097835 5.186420 6.301249 4.033403 2.089188 26 C 4.705954 8.723678 12.422353 6.530441 7.787341 27 C 4.968843 8.019925 11.038841 4.835154 6.607292 28 C 6.079921 9.991661 13.521003 7.446015 8.792768 29 C 6.287150 9.380937 12.255649 6.006919 7.762744 30 C 6.759635 10.287492 13.446226 7.222113 8.782573 31 C 8.190717 11.680290 14.706790 8.450439 10.020647 32 H 2.775464 2.361884 6.079357 3.304361 4.075888 33 H 3.335183 3.903875 7.419372 2.568206 2.075246 34 H 3.345021 2.316635 6.387179 3.352672 2.059612 35 H 4.387734 4.968392 6.946089 2.533526 5.201979 36 H 4.787808 3.928092 5.468432 3.115234 5.151569 37 H 3.827755 4.632081 7.092940 3.849694 5.928580 38 H 5.213105 4.584046 6.351268 0.972456 2.489187 39 H 6.457838 4.491645 4.493391 2.328316 3.849145 40 H 6.948558 2.570483 2.608283 5.836132 5.084405 41 H 8.352197 5.191126 2.597541 4.752722 5.393329 42 H 5.821947 3.149633 5.825207 4.845619 2.128084 43 H 2.452565 6.815103 11.105005 6.151118 6.682489 44 H 8.044084 6.188546 6.756355 4.634255 3.130033 45 H 4.439709 8.714470 12.666759 7.041158 8.080119 46 H 4.897778 7.386183 10.110486 3.881216 5.889473 47 H 6.780733 10.858196 14.517651 8.492893 9.729329 48 H 7.108161 9.844303 12.366004 6.147205 8.023759 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612381 10.695652 12.765258 0.000000 10 C 3.202962 2.981006 4.424002 10.333083 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549771 2.430094 3.603318 10.350767 1.548989 13 C 4.651895 3.361868 4.203085 11.779292 1.536036 14 C 3.034386 5.406960 6.926066 10.127365 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509289 4.204495 4.387979 12.884821 2.574380 17 C 5.475413 3.645474 4.511216 12.166803 2.548321 18 C 1.379250 6.026476 7.801380 6.864872 4.410784 19 C 6.842166 5.098881 4.858606 14.183302 3.864265 20 C 6.814937 4.635702 4.969188 13.523115 3.842575 21 C 6.047942 2.199929 1.323503 12.298066 3.533849 22 C 2.314100 6.502045 7.984019 7.766373 4.791464 23 C 7.380462 5.253566 5.111395 14.448950 4.328487 24 C 2.458086 6.737573 8.668009 5.389379 5.515267 25 C 6.440148 1.321899 1.355336 11.800370 4.085013 26 C 3.735955 7.973056 9.819375 4.831777 6.818197 27 C 2.840961 6.460211 8.564339 4.832479 5.545684 28 C 4.873693 8.819348 10.745444 3.509287 7.911221 29 C 4.223577 7.473580 9.607457 3.509909 6.839736 30 C 5.069438 8.597614 10.649730 2.595193 7.921460 31 C 6.470616 9.728371 11.796129 1.159968 9.242881 32 H 3.327891 4.961263 5.978551 10.939910 2.140846 33 H 2.962038 2.720161 4.199037 9.365037 2.164533 34 H 3.988908 3.304957 3.917118 10.994541 2.197698 35 H 2.807880 5.334178 7.110252 9.346129 2.829651 36 H 4.068375 5.512144 6.830555 11.090782 2.771192 37 H 3.275119 6.411628 7.883626 10.194368 3.500348 38 H 3.768759 1.993185 4.083153 9.650554 1.934901 39 H 5.246340 3.541901 4.828585 11.462966 2.713067 40 H 7.577764 5.921291 5.385475 15.026325 4.725859 41 H 7.554434 5.219723 5.571446 13.929289 4.711314 42 H 6.373581 3.227732 2.152703 12.893987 3.924779 43 H 3.356631 7.350131 8.731317 7.731072 5.807645 44 H 7.161666 2.101098 2.150310 11.999266 4.923989 45 H 4.091003 8.429968 10.129646 5.633763 7.125674 46 H 2.471779 5.645188 7.815865 5.650268 4.742742 47 H 5.836451 9.800428 11.667037 3.491822 8.899245 48 H 4.855988 7.557910 9.746136 3.492574 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839505 4.492047 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410194 5.889777 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831682 20 C 4.744007 4.798511 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456230 6.032830 5.413415 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194211 6.529097 24 C 4.940782 5.521582 7.020510 5.352435 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171636 26 C 6.159980 6.701179 8.326038 6.588381 4.722534 27 C 5.225215 5.707790 7.007963 5.441378 4.126023 28 C 7.353712 7.814509 9.423600 7.673781 5.972427 29 C 6.586576 6.977968 8.276336 6.709224 5.510733 30 C 7.537883 7.935849 9.402857 7.727173 6.302620 31 C 8.918586 9.259379 10.704540 9.041165 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863496 4.224626 3.071143 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754699 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624889 5.706665 3.422490 5.391185 7.023710 42 H 4.987571 2.864246 3.752470 6.271983 5.568175 43 H 4.950374 5.420828 7.181150 5.813845 3.495997 44 H 6.467617 4.458131 4.880597 7.254558 7.021237 45 H 6.338687 6.919254 8.607017 6.861782 4.846120 46 H 4.581837 5.060451 6.146651 4.726467 3.725669 47 H 8.289202 8.740399 10.414995 8.629816 6.866148 48 H 7.053621 7.377371 8.512022 7.063608 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510825 4.147675 6.837618 4.230612 4.780770 22 C 6.655099 7.280236 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899976 7.769316 1.475714 9.253534 9.142171 25 C 4.683042 4.173646 7.310926 5.294671 4.836393 26 C 9.123620 9.133866 2.510062 10.488924 10.501123 27 C 8.072785 7.528452 2.483908 9.379334 8.906633 28 C 10.312723 10.122473 3.780505 11.670742 11.502617 29 C 9.391458 8.693899 3.763538 10.679800 10.060446 30 C 10.434106 9.927455 4.269714 11.758905 11.304749 31 C 11.781781 11.146798 5.704917 13.091572 12.513640 32 H 2.751931 3.850039 4.310124 3.981665 4.820209 33 H 4.138133 4.472479 3.618170 5.461288 5.724493 34 H 2.923812 4.160709 4.696614 4.203035 5.158417 35 H 4.565803 3.833887 4.109528 5.587750 4.990371 36 H 3.377844 3.005260 5.356392 4.164645 3.854489 37 H 4.558885 4.630794 4.321855 5.527155 5.584713 38 H 3.997520 2.873332 4.912439 5.045680 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411922 4.634021 7.088802 4.058830 5.147568 43 H 7.572318 8.317317 2.212293 8.917383 9.574533 44 H 5.567529 4.712718 8.037164 6.062601 5.266659 45 H 9.261733 9.535064 2.740363 10.627616 10.875139 46 H 7.295601 6.557485 2.672965 8.560005 7.927326 47 H 11.252219 11.157559 4.654904 12.617885 12.535416 48 H 9.716677 8.764537 4.630725 10.951186 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793625 8.843797 0.000000 24 C 7.841129 2.537994 9.783000 0.000000 25 C 2.091132 7.715563 5.337635 8.014528 0.000000 26 C 8.966699 3.031830 11.090275 1.400496 9.217605 27 C 7.909688 3.763460 9.720917 1.400251 7.721234 28 C 9.996817 4.411924 12.188685 2.421671 10.036204 29 C 9.057166 4.946490 10.951188 2.421944 8.676084 30 C 10.038545 5.208145 12.127061 2.794187 9.791626 31 C 11.270363 6.619397 13.398725 4.229412 10.871962 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239208 3.840993 6.110763 4.615212 3.884415 34 H 2.644659 4.517347 5.147158 5.954852 4.136157 35 H 6.343090 4.880192 5.736291 4.917814 6.513317 36 H 6.020111 5.791848 4.338273 6.412947 6.495577 37 H 6.910562 4.657283 5.956005 5.393512 7.551898 38 H 3.705136 5.655951 5.087986 5.587573 3.185214 39 H 4.597551 7.261053 3.369265 7.389150 4.185263 40 H 4.720483 8.515661 2.161347 9.973191 6.024607 41 H 5.585753 9.420154 2.144185 9.811624 5.311001 42 H 1.080328 6.933972 4.875626 8.211495 3.150495 43 H 7.625568 1.079879 9.813996 2.942754 8.520081 44 H 3.135364 8.552932 5.900873 8.604925 1.080400 45 H 9.182630 2.744859 11.344054 2.162149 9.658309 46 H 7.219969 4.025243 8.806458 2.146489 6.912438 47 H 10.897007 5.075216 13.184307 3.404368 10.998752 48 H 9.324475 5.884778 11.092364 3.404938 8.705388 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755546 4.825405 6.829793 6.063794 6.962672 34 H 7.021066 6.359808 8.228111 7.669751 8.514579 35 H 6.211739 4.761057 7.162932 5.941589 7.047787 36 H 7.669647 6.422048 8.738489 7.660640 8.735785 37 H 6.492816 5.654218 7.607140 6.900858 7.786333 38 H 6.947028 5.176131 7.788337 6.252195 7.487614 39 H 8.782177 6.970312 9.663042 8.043106 9.335713 40 H 11.150581 10.206546 12.381126 11.534263 12.557969 41 H 11.193359 9.448702 12.122118 10.523914 11.818883 42 H 9.268745 8.446127 10.381099 9.651266 10.555569 43 H 2.929749 4.299358 4.258229 5.300111 5.283170 44 H 9.811717 8.161118 10.523017 8.996828 10.151572 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276946 3.312130 0.000000 34 H 9.878819 2.593861 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730454 0.000000 36 H 10.023435 2.492838 4.743554 4.531047 1.775913 37 H 9.105247 2.474573 4.897820 4.856646 1.774434 38 H 8.654481 4.034882 2.571810 3.478964 3.480640 39 H 10.486101 4.305561 4.508529 4.617704 3.518803 40 H 13.917341 4.512082 6.141395 4.678340 6.463625 41 H 12.964231 5.796006 6.571737 6.158345 5.545973 42 H 11.835656 4.756168 3.632457 2.540781 6.741896 43 H 6.623139 5.156665 4.671494 5.291631 5.938293 44 H 11.136699 6.907493 4.774630 5.187816 7.120304 45 H 4.583693 6.828604 6.010727 7.074221 6.644195 46 H 4.597578 5.588900 4.280216 5.824784 3.959110 47 H 2.675653 8.947844 7.744573 9.086265 8.163130 48 H 2.675796 8.059320 6.514399 8.172805 6.186770 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149873 4.689408 2.394783 0.000000 40 H 4.973077 6.181357 6.023020 4.948314 0.000000 41 H 4.518755 6.285514 4.734763 2.494155 4.297952 42 H 6.246245 7.042842 4.522384 5.255257 4.317015 43 H 6.830494 5.623953 6.644435 8.318928 9.355296 44 H 7.183233 8.308085 3.709126 4.560076 6.823414 45 H 7.949839 6.655679 7.499262 9.293989 11.201521 46 H 5.630093 5.099276 4.217439 5.943335 9.439511 47 H 9.706607 8.493291 8.834676 10.723933 13.291024 48 H 7.930803 7.348380 6.307403 8.008315 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043215 0.000000 43 H 10.463363 7.604938 0.000000 44 H 5.541756 4.166382 9.360432 0.000000 45 H 11.636934 9.362741 2.295585 10.334130 0.000000 46 H 8.425462 7.825647 4.765782 7.322301 4.294798 47 H 13.175191 11.234698 4.715165 11.495787 2.454999 48 H 10.459446 10.012185 6.316044 8.902908 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627302 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 3103.0271513383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850312578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3136. 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 3.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000494 -0.000003368 -0.000002250 2 9 0.000000355 -0.000002206 -0.000000391 3 9 -0.000000316 0.000001941 0.000000428 4 8 -0.000000243 0.000001588 0.000000607 5 7 0.000000212 -0.000000918 0.000003114 6 7 0.000000085 -0.000000427 -0.000001545 7 7 -0.000000022 0.000000553 0.000004045 8 7 0.000000209 -0.000000768 0.000005447 9 7 -0.000000394 0.000001881 -0.000000481 10 6 -0.000000039 0.000000196 0.000000201 11 6 0.000000056 -0.000000425 -0.000001733 12 6 0.000000248 -0.000001247 0.000001457 13 6 -0.000000117 0.000000656 0.000000144 14 6 -0.000000254 0.000001119 -0.000003017 15 6 0.000000136 -0.000001171 -0.000001759 16 6 0.000000102 -0.000000560 0.000000007 17 6 -0.000000384 0.000002337 0.000000573 18 6 0.000000206 -0.000001469 -0.000001771 19 6 0.000000043 -0.000000167 0.000000021 20 6 -0.000000461 0.000002778 0.000000633 21 6 0.000000411 -0.000001591 0.000004069 22 6 0.000000526 -0.000003129 -0.000002088 23 6 -0.000000261 0.000001528 0.000000322 24 6 0.000000110 -0.000000765 -0.000001472 25 6 0.000000015 0.000000584 0.000005434 26 6 0.000000249 -0.000001737 -0.000001972 27 6 -0.000000179 0.000000906 -0.000000765 28 6 0.000000104 -0.000001090 -0.000001591 29 6 -0.000000371 0.000001564 -0.000000530 30 6 -0.000000183 0.000000614 -0.000000981 31 6 -0.000000054 0.000001354 -0.000000783 32 1 0.000000203 -0.000001359 -0.000002111 33 1 0.000000280 -0.000001446 0.000001579 34 1 0.000000436 -0.000002491 0.000001033 35 1 -0.000000410 0.000002108 -0.000002642 36 1 -0.000000343 0.000001693 -0.000002967 37 1 -0.000000203 0.000000682 -0.000004317 38 1 -0.000000282 0.000001763 0.000001845 39 1 -0.000000545 0.000003286 0.000000756 40 1 0.000000186 -0.000001152 -0.000000206 41 1 -0.000000684 0.000004092 0.000000891 42 1 0.000000523 -0.000002774 0.000003637 43 1 0.000000695 -0.000004235 -0.000002251 44 1 -0.000000146 0.000001583 0.000006369 45 1 0.000000457 -0.000002980 -0.000002514 46 1 -0.000000265 0.000001588 -0.000000433 47 1 0.000000282 -0.000001755 -0.000002044 48 1 -0.000000470 0.000002838 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001754 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 0.000000018 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.82D-12 DEPred=-4.13D-11 R= 4.40D-02 Trust test= 4.40D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.04575766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. 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 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.251483D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702638 2.596022 2 9 0 -3.549739 -0.996929 1.767326 3 9 0 -6.992070 -0.956234 -1.398031 4 8 0 -0.814857 0.235603 -1.266427 5 7 0 -2.117993 2.018919 0.700418 6 7 0 1.555445 -1.053182 0.250005 7 7 0 -1.848168 2.725556 -0.421922 8 7 0 -3.657552 3.572039 0.624000 9 7 0 8.632062 0.992263 -1.669891 10 6 0 -1.513918 -0.222737 -0.135140 11 6 0 -0.878890 -1.581462 0.288206 12 6 0 -1.366035 0.817224 1.003270 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818771 -2.562051 -0.887496 15 6 0 0.489168 -1.409257 0.897559 16 6 0 -3.943089 -0.804521 0.487830 17 6 0 -3.470893 -0.248759 -1.767167 18 6 0 2.658562 -0.984797 1.075103 19 6 0 -5.286274 -0.986585 0.208980 20 6 0 -4.810132 -0.420900 -2.100107 21 6 0 -3.202408 2.529630 1.300673 22 6 0 2.416980 -1.301279 2.383375 23 6 0 -5.695605 -0.786900 -1.100032 24 6 0 3.953518 -0.574082 0.498793 25 6 0 -2.798460 3.644447 -0.421779 26 6 0 5.151757 -0.726293 1.207627 27 6 0 3.989670 -0.017040 -0.785379 28 6 0 6.357020 -0.323084 0.655865 29 6 0 5.189574 0.387668 -1.348640 30 6 0 6.378883 0.237067 -0.626871 31 6 0 7.624965 0.654453 -1.203882 32 1 0 -1.530683 -1.998301 1.060817 33 1 0 -0.311718 1.081034 1.105868 34 1 0 -1.733447 0.429159 1.952134 35 1 0 -0.159699 -2.178709 -1.667195 36 1 0 -1.814754 -2.714478 -1.309970 37 1 0 -0.436473 -3.527461 -0.547873 38 1 0 -1.011851 1.182601 -1.366723 39 1 0 -2.757872 0.030846 -2.532849 40 1 0 -5.983275 -1.271818 0.986477 41 1 0 -5.164112 -0.275471 -3.113359 42 1 0 -3.611536 2.120408 2.212956 43 1 0 3.101839 -1.308152 3.218275 44 1 0 -2.866360 4.390512 -1.200266 45 1 0 5.152421 -1.174100 2.195112 46 1 0 3.063253 0.096636 -1.335595 47 1 0 7.280157 -0.445703 1.210634 48 1 0 5.209126 0.820643 -2.342297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073543 3.504786 6.083720 2.957509 0.000000 6 N 2.560130 5.326194 8.705483 3.094975 4.809867 7 N 5.960935 4.641664 6.400632 2.825028 1.353436 8 N 7.158800 4.711081 5.976025 4.773514 2.188211 9 N 9.348245 12.812792 15.747509 9.485758 11.056043 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662984 2.939982 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117751 6.399134 2.823203 5.019435 15 C 1.745161 4.152021 7.838615 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246785 9.962525 4.363116 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942300 3.574216 5.813415 4.189626 1.340555 22 C 1.715644 6.006154 10.146344 5.111539 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621473 11.115299 5.148689 6.605116 25 C 7.097835 5.186422 6.301246 4.033402 2.089188 26 C 4.705953 8.723677 12.422353 6.530442 7.787343 27 C 4.968843 8.019924 11.038843 4.835154 6.607289 28 C 6.079921 9.991661 13.521004 7.446016 8.792770 29 C 6.287150 9.380936 12.255651 6.006919 7.762742 30 C 6.759634 10.287491 13.446228 7.222114 8.782573 31 C 8.190717 11.680289 14.706792 8.450440 10.020647 32 H 2.775464 2.361882 6.079357 3.304361 4.075889 33 H 3.335183 3.903875 7.419371 2.568207 2.075247 34 H 3.345021 2.316635 6.387177 3.352672 2.059612 35 H 4.387734 4.968391 6.946091 2.533526 5.201979 36 H 4.787808 3.928091 5.468434 3.115232 5.151569 37 H 3.827756 4.632080 7.092942 3.849694 5.928580 38 H 5.213105 4.584047 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849142 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393326 42 H 5.821948 3.149634 5.825201 4.845618 2.128084 43 H 2.452566 6.815102 11.105005 6.151118 6.682489 44 H 8.044084 6.188548 6.756352 4.634254 3.130033 45 H 4.439709 8.714470 12.666759 7.041159 8.080123 46 H 4.897778 7.386182 10.110488 3.881216 5.889468 47 H 6.780733 10.858195 14.517652 8.492894 9.729332 48 H 7.108161 9.844302 12.366006 6.147206 8.023755 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695651 12.765258 0.000000 10 C 3.202963 2.981006 4.424001 10.333083 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549771 2.430094 3.603318 10.350767 1.548989 13 C 4.651896 3.361868 4.203082 11.779293 1.536036 14 C 3.034386 5.406959 6.926064 10.127366 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204496 4.387978 12.884821 2.574380 17 C 5.475414 3.645472 4.511210 12.166805 2.548321 18 C 1.379249 6.026476 7.801381 6.864872 4.410784 19 C 6.842166 5.098882 4.858603 14.183303 3.864265 20 C 6.814938 4.635700 4.969181 13.523117 3.842575 21 C 6.047943 2.199929 1.323503 12.298066 3.533848 22 C 2.314100 6.502044 7.984019 7.766373 4.791464 23 C 7.380463 5.253566 5.111389 14.448952 4.328487 24 C 2.458086 6.737573 8.668009 5.389379 5.515268 25 C 6.440148 1.321899 1.355336 11.800369 4.085012 26 C 3.735954 7.973057 9.819379 4.831778 6.818198 27 C 2.840961 6.460208 8.564336 4.832479 5.545684 28 C 4.873693 8.819350 10.745448 3.509287 7.911221 29 C 4.223578 7.473576 9.607454 3.509909 6.839736 30 C 5.069438 8.597613 10.649730 2.595193 7.921460 31 C 6.470616 9.728370 11.796129 1.159968 9.242882 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962039 2.720161 4.199037 9.365037 2.164533 34 H 3.988909 3.304957 3.917118 10.994541 2.197698 35 H 2.807879 5.334178 7.110250 9.346130 2.829652 36 H 4.068375 5.512143 6.830553 11.090782 2.771192 37 H 3.275119 6.411627 7.883624 10.194369 3.500348 38 H 3.768759 1.993184 4.083152 9.650555 1.934901 39 H 5.246342 3.541898 4.828579 11.462968 2.713067 40 H 7.577764 5.921292 5.385474 15.026325 4.725859 41 H 7.554436 5.219720 5.571437 13.929292 4.711314 42 H 6.373582 3.227732 2.152703 12.893988 3.924778 43 H 3.356631 7.350130 8.731318 7.731070 5.807645 44 H 7.161665 2.101098 2.150310 11.999265 4.923988 45 H 4.091002 8.429972 10.129652 5.633763 7.125675 46 H 2.471780 5.645182 7.815860 5.650268 4.742741 47 H 5.836451 9.800430 11.667042 3.491822 8.899246 48 H 4.855989 7.557905 9.746132 3.492574 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912190 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448055 4.387812 2.448925 4.862400 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456228 6.032829 5.413415 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521583 7.020510 5.352435 3.585841 25 C 5.612393 3.475025 4.082591 6.531209 6.171635 26 C 6.159979 6.701181 8.326038 6.588380 4.722533 27 C 5.225216 5.707788 7.007963 5.441380 4.126024 28 C 7.353711 7.814510 9.423601 7.673780 5.972426 29 C 6.586577 6.977967 8.276336 6.709226 5.510733 30 C 7.537883 7.935849 9.402858 7.727173 6.302620 31 C 8.918587 9.259379 10.704541 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938104 40 H 5.161222 5.067868 3.424289 5.643455 6.474513 41 H 5.624890 5.706663 3.422490 5.391188 7.023711 42 H 4.987571 2.864246 3.752467 6.271983 5.568176 43 H 4.950374 5.420828 7.181150 5.813846 3.495997 44 H 6.467616 4.458131 4.880596 7.254556 7.021237 45 H 6.338686 6.919258 8.607017 6.861779 4.846119 46 H 4.581838 5.060448 6.146651 4.726471 3.725670 47 H 8.289201 8.740402 10.414996 8.629814 6.866147 48 H 7.053622 7.377369 8.512023 7.063611 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147671 6.837619 4.230610 4.780765 22 C 6.655098 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253534 9.142172 25 C 4.683042 4.173642 7.310926 5.294670 4.836389 26 C 9.123620 9.133868 2.510062 10.488924 10.501124 27 C 8.072785 7.528453 2.483908 9.379334 8.906634 28 C 10.312723 10.122474 3.780505 11.670742 11.502618 29 C 9.391458 8.693900 3.763538 10.679801 10.060448 30 C 10.434106 9.927457 4.269714 11.758905 11.304751 31 C 11.781781 11.146800 5.704917 13.091572 12.513642 32 H 2.751931 3.850040 4.310124 3.981665 4.820210 33 H 4.138133 4.472479 3.618171 5.461287 5.724492 34 H 2.923811 4.160708 4.696615 4.203034 5.158415 35 H 4.565803 3.833890 4.109528 5.587751 4.990374 36 H 3.377844 3.005262 5.356391 4.164646 3.854491 37 H 4.558885 4.630796 4.321855 5.527155 5.584715 38 H 3.997521 2.873331 4.912439 5.045680 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411920 4.634017 7.088803 4.058826 5.147562 43 H 7.572317 8.317317 2.212293 8.917382 9.574534 44 H 5.567530 4.712714 8.037164 6.062601 5.266655 45 H 9.261732 9.535064 2.740363 10.627616 10.875140 46 H 7.295601 6.557486 2.672965 8.560005 7.927327 47 H 11.252219 11.157560 4.654904 12.617885 12.535417 48 H 9.716677 8.764538 4.630725 10.951187 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841129 2.537994 9.783001 0.000000 25 C 2.091132 7.715563 5.337632 8.014528 0.000000 26 C 8.966703 3.031830 11.090276 1.400496 9.217608 27 C 7.909686 3.763460 9.720918 1.400251 7.721231 28 C 9.996820 4.411924 12.188685 2.421671 10.036206 29 C 9.057164 4.946490 10.951189 2.421943 8.676081 30 C 10.038546 5.208144 12.127063 2.794187 9.791626 31 C 11.270363 6.619396 13.398726 4.229412 10.871962 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239208 3.840993 6.110762 4.615212 3.884415 34 H 2.644659 4.517348 5.147156 5.954852 4.136157 35 H 6.343089 4.880192 5.736293 4.917813 6.513315 36 H 6.020109 5.791848 4.338275 6.412947 6.495575 37 H 6.910562 4.657284 5.956006 5.393513 7.551897 38 H 3.705135 5.655951 5.087986 5.587574 3.185212 39 H 4.597546 7.261054 3.369265 7.389151 4.185258 40 H 4.720482 8.515661 2.161347 9.973191 6.024607 41 H 5.585746 9.420155 2.144185 9.811625 5.310995 42 H 1.080328 6.933974 4.875621 8.211497 3.150494 43 H 7.625569 1.079879 9.813995 2.942754 8.520081 44 H 3.135364 8.552932 5.900871 8.604925 1.080400 45 H 9.182635 2.744859 11.344054 2.162149 9.658314 46 H 7.219964 4.025242 8.806459 2.146489 6.912432 47 H 10.897012 5.075216 13.184308 3.404368 10.998755 48 H 9.324471 5.884777 11.092365 3.404938 8.705383 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148832 8.073797 7.527297 8.390852 33 H 5.755549 4.825404 6.829795 6.063793 6.962672 34 H 7.021068 6.359807 8.228113 7.669750 8.514580 35 H 6.211737 4.761059 7.162931 5.941591 7.047787 36 H 7.669645 6.422049 8.738488 7.660642 8.735785 37 H 6.492814 5.654221 7.607139 6.900861 7.786334 38 H 6.947030 5.176130 7.788338 6.252194 7.487615 39 H 8.782178 6.970314 9.663044 8.043108 9.335715 40 H 11.150580 10.206546 12.381126 11.534263 12.557969 41 H 11.193360 9.448704 12.122120 10.523916 11.818885 42 H 9.268749 8.446126 10.381103 9.651264 10.555571 43 H 2.929749 4.299357 4.258228 5.300110 5.283169 44 H 9.811720 8.161115 10.523019 8.996824 10.151571 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276947 3.312130 0.000000 34 H 9.878820 2.593862 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730455 0.000000 36 H 10.023435 2.492838 4.743554 4.531048 1.775913 37 H 9.105248 2.474573 4.897820 4.856647 1.774434 38 H 8.654482 4.034882 2.571810 3.478964 3.480640 39 H 10.486103 4.305562 4.508528 4.617702 3.518806 40 H 13.917341 4.512082 6.141395 4.678339 6.463626 41 H 12.964234 5.796007 6.571736 6.158343 5.545977 42 H 11.835657 4.756168 3.632457 2.540781 6.741896 43 H 6.623138 5.156665 4.671493 5.291631 5.938293 44 H 11.136698 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828602 6.010731 7.074225 6.644191 46 H 4.597578 5.588901 4.280211 5.824781 3.959114 47 H 2.675653 8.947843 7.744576 9.086268 8.163128 48 H 2.675797 8.059321 6.514396 8.172804 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149874 4.689410 2.394782 0.000000 40 H 4.973078 6.181356 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246244 7.042842 4.522382 5.255252 4.317012 43 H 6.830494 5.623954 6.644435 8.318928 9.355295 44 H 7.183230 8.308084 3.709124 4.560070 6.823414 45 H 7.949836 6.655675 7.499264 9.293990 11.201521 46 H 5.630096 5.099282 4.217436 5.943337 9.439511 47 H 9.706605 8.493289 8.834678 10.723935 13.291024 48 H 7.930805 7.348384 6.307402 8.008318 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043208 0.000000 43 H 10.463364 7.604940 0.000000 44 H 5.541750 4.166382 9.360432 0.000000 45 H 11.636935 9.362747 2.295586 10.334134 0.000000 46 H 8.425464 7.825643 4.765780 7.322294 4.294798 47 H 13.175193 11.234703 4.715165 11.495791 2.454999 48 H 10.459449 10.012182 6.316042 8.902902 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0272390031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851189162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1643. 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 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 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 0.000000525 -0.000003385 -0.000002218 2 9 0.000000360 -0.000002197 -0.000000381 3 9 -0.000000303 0.000001926 0.000000418 4 8 -0.000000252 0.000001603 0.000000620 5 7 0.000000223 -0.000000906 0.000003092 6 7 0.000000046 -0.000000386 -0.000001558 7 7 -0.000000060 0.000000543 0.000004056 8 7 0.000000262 -0.000000704 0.000005509 9 7 -0.000000382 0.000001863 -0.000000481 10 6 -0.000000033 0.000000197 0.000000151 11 6 0.000000037 -0.000000398 -0.000001727 12 6 0.000000253 -0.000001269 0.000001476 13 6 -0.000000108 0.000000655 0.000000213 14 6 -0.000000251 0.000001134 -0.000002992 15 6 0.000000166 -0.000001186 -0.000001815 16 6 0.000000093 -0.000000552 -0.000000046 17 6 -0.000000381 0.000002321 0.000000561 18 6 0.000000223 -0.000001484 -0.000001750 19 6 0.000000042 -0.000000164 0.000000016 20 6 -0.000000459 0.000002773 0.000000631 21 6 0.000000363 -0.000001626 0.000004076 22 6 0.000000496 -0.000003139 -0.000002096 23 6 -0.000000277 0.000001528 0.000000337 24 6 0.000000110 -0.000000759 -0.000001479 25 6 0.000000019 0.000000583 0.000005376 26 6 0.000000210 -0.000001673 -0.000001951 27 6 -0.000000157 0.000000830 -0.000000756 28 6 0.000000133 -0.000001043 -0.000001602 29 6 -0.000000363 0.000001544 -0.000000578 30 6 -0.000000189 0.000000582 -0.000000945 31 6 -0.000000071 0.000001378 -0.000000790 32 1 0.000000190 -0.000001355 -0.000002112 33 1 0.000000278 -0.000001443 0.000001574 34 1 0.000000444 -0.000002499 0.000001043 35 1 -0.000000412 0.000002109 -0.000002647 36 1 -0.000000345 0.000001690 -0.000002968 37 1 -0.000000199 0.000000683 -0.000004314 38 1 -0.000000271 0.000001748 0.000001849 39 1 -0.000000548 0.000003278 0.000000754 40 1 0.000000188 -0.000001143 -0.000000207 41 1 -0.000000677 0.000004082 0.000000890 42 1 0.000000542 -0.000002786 0.000003625 43 1 0.000000681 -0.000004238 -0.000002238 44 1 -0.000000148 0.000001583 0.000006375 45 1 0.000000465 -0.000002969 -0.000002516 46 1 -0.000000271 0.000001595 -0.000000438 47 1 0.000000279 -0.000001756 -0.000002050 48 1 -0.000000466 0.000002834 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001753 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 0.000000030 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.01647837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 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2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 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D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11907 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000031 0.000004 NO Predicted change in Energy=-1.231641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702633 2.596018 2 9 0 -3.549747 -0.996930 1.767320 3 9 0 -6.992064 -0.956245 -1.398052 4 8 0 -0.814857 0.235618 -1.266421 5 7 0 -2.118001 2.018917 0.700436 6 7 0 1.555446 -1.053179 0.250002 7 7 0 -1.848179 2.725563 -0.421899 8 7 0 -3.657554 3.572045 0.624040 9 7 0 8.632068 0.992236 -1.669904 10 6 0 -1.513920 -0.222731 -0.135138 11 6 0 -0.878889 -1.581457 0.288200 12 6 0 -1.366040 0.817222 1.003279 13 6 0 -2.998720 -0.432967 -0.467667 14 6 0 -0.818768 -2.562040 -0.887507 15 6 0 0.489167 -1.409254 0.897555 16 6 0 -3.943091 -0.804522 0.487823 17 6 0 -3.470889 -0.248756 -1.767172 18 6 0 2.658562 -0.984793 1.075102 19 6 0 -5.286275 -0.986590 0.208967 20 6 0 -4.810125 -0.420902 -2.100118 21 6 0 -3.202410 2.529628 1.300702 22 6 0 2.416977 -1.301274 2.383373 23 6 0 -5.695601 -0.786906 -1.100047 24 6 0 3.953519 -0.574082 0.498791 25 6 0 -2.798468 3.644458 -0.421744 26 6 0 5.151752 -0.726244 1.207647 27 6 0 3.989679 -0.017094 -0.785405 28 6 0 6.357015 -0.323041 0.655881 29 6 0 5.189585 0.387607 -1.348669 30 6 0 6.378887 0.237054 -0.626879 31 6 0 7.624970 0.654432 -1.203892 32 1 0 -1.530683 -1.998301 1.060809 33 1 0 -0.311723 1.081033 1.105879 34 1 0 -1.733451 0.429150 1.952141 35 1 0 -0.159698 -2.178692 -1.667205 36 1 0 -1.814751 -2.714469 -1.309981 37 1 0 -0.436467 -3.527450 -0.547890 38 1 0 -1.011856 1.182616 -1.366712 39 1 0 -2.757866 0.030852 -2.532851 40 1 0 -5.983278 -1.271826 0.986461 41 1 0 -5.164102 -0.275474 -3.113372 42 1 0 -3.611535 2.120399 2.212983 43 1 0 3.101835 -1.308150 3.218275 44 1 0 -2.866369 4.390529 -1.200224 45 1 0 5.152411 -1.174005 2.195152 46 1 0 3.063268 0.096545 -1.335637 47 1 0 7.280147 -0.445622 1.210667 48 1 0 5.209142 0.820539 -2.342344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600377 4.266425 6.292515 0.000000 5 N 5.073534 3.504779 6.083728 2.957510 0.000000 6 N 2.560130 5.326200 8.705482 3.094976 4.809873 7 N 5.960927 4.641656 6.400636 2.825030 1.353436 8 N 7.158788 4.711077 5.976054 4.773522 2.188211 9 N 9.348247 12.812802 15.747508 9.485762 11.056065 10 C 3.851188 2.891941 5.669485 1.406618 2.467405 11 C 2.834613 3.108528 6.372225 2.392219 3.829887 12 C 3.662975 2.939980 6.368965 2.406991 1.449562 13 C 5.014517 2.369989 4.133550 2.419561 2.855148 14 C 3.920982 4.117756 6.399127 2.823204 5.019436 15 C 1.745161 4.152027 7.838613 3.014776 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368675 17 C 6.250856 3.613670 3.610466 2.745883 3.614103 18 C 2.534431 6.246792 9.962524 4.363115 5.654927 19 C 6.542096 2.333259 2.343746 4.864580 4.394608 20 C 7.399409 4.108215 2.353794 4.133792 4.587304 21 C 5.942288 3.574211 5.813438 4.189631 1.340555 22 C 1.715644 6.006159 10.146343 5.111535 5.867024 23 C 7.497145 3.587561 1.341007 4.989479 4.890155 24 C 3.981742 7.621480 11.115298 5.148689 6.605123 25 C 7.097825 5.186415 6.301261 4.033408 2.089188 26 C 4.705953 8.723679 12.422352 6.530437 7.787327 27 C 4.968845 8.019939 11.038842 4.835164 6.607331 28 C 6.079921 9.991664 13.521003 7.446013 8.792761 29 C 6.287153 9.380951 12.255650 6.006928 7.762783 30 C 6.759636 10.287500 13.446226 7.222117 8.782590 31 C 8.190719 11.680299 14.706790 8.450444 10.020667 32 H 2.775465 2.361889 6.079356 3.304361 4.075887 33 H 3.335173 3.903874 7.419375 2.568205 2.075246 34 H 3.345011 2.316634 6.387184 3.352672 2.059612 35 H 4.387738 4.968394 6.946081 2.533526 5.201980 36 H 4.787811 3.928095 5.468425 3.115236 5.151571 37 H 3.827761 4.632088 7.092935 3.849695 5.928580 38 H 5.213100 4.584045 6.351267 0.972456 2.489189 39 H 6.457833 4.491646 4.493391 2.328317 3.849154 40 H 6.948559 2.570483 2.608283 5.836132 5.084405 41 H 8.352193 5.191126 2.597541 4.752722 5.393338 42 H 5.821934 3.149631 5.825229 4.845623 2.128084 43 H 2.452564 6.815106 11.105004 6.151114 6.682482 44 H 8.044075 6.188541 6.756367 4.634260 3.130033 45 H 4.439709 8.714467 12.666760 7.041151 8.080087 46 H 4.897781 7.386203 10.110488 3.881235 5.889538 47 H 6.780733 10.858195 14.517650 8.492888 9.729310 48 H 7.108164 9.844321 12.366005 6.147220 8.023817 6 7 8 9 10 6 N 0.000000 7 N 5.129816 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695678 12.765281 0.000000 10 C 3.202965 2.981006 4.424007 10.333089 0.000000 11 C 2.491290 4.471486 5.864499 10.045715 1.558402 12 C 3.549776 2.430094 3.603318 10.350783 1.548989 13 C 4.651897 3.361867 4.203095 11.779296 1.536036 14 C 3.034383 5.406961 6.926072 10.127355 2.553754 15 C 1.297330 4.929590 6.487176 8.869376 2.546891 16 C 5.509293 4.204492 4.387986 12.884827 2.574380 17 C 5.475412 3.645479 4.511236 12.166803 2.548321 18 C 1.379250 6.026480 7.801381 6.864873 4.410785 19 C 6.842168 5.098879 4.858618 14.183306 3.864266 20 C 6.814935 4.635707 4.969213 13.523114 3.842575 21 C 6.047948 2.199929 1.323503 12.298087 3.533853 22 C 2.314100 6.502040 7.984010 7.766376 4.791462 23 C 7.380462 5.253569 5.111415 14.448951 4.328487 24 C 2.458085 6.737583 8.668015 5.389380 5.515270 25 C 6.440155 1.321899 1.355337 11.800396 4.085016 26 C 3.735958 7.973043 9.819356 4.831778 6.818194 27 C 2.840956 6.460255 8.564382 4.832480 5.545696 28 C 4.873695 8.819343 10.745432 3.509287 7.911220 29 C 4.223574 7.473624 9.607501 3.509909 6.839747 30 C 5.069438 8.597634 10.649747 2.595194 7.921465 31 C 6.470615 9.728394 11.796150 1.159968 9.242887 32 H 3.327891 4.961262 5.978554 10.939909 2.140846 33 H 2.962045 2.720162 4.199034 9.365056 2.164533 34 H 3.988912 3.304957 3.917118 10.994556 2.197698 35 H 2.807878 5.334179 7.110258 9.346120 2.829651 36 H 4.068373 5.512146 6.830564 11.090773 2.771193 37 H 3.275113 6.411628 7.883632 10.194352 3.500348 38 H 3.768764 1.993187 4.083159 9.650567 1.934901 39 H 5.246338 3.541909 4.828608 11.462964 2.713067 40 H 7.577766 5.921287 5.385483 15.026330 4.725859 41 H 7.554431 5.219730 5.571475 13.929285 4.711314 42 H 6.373585 3.227732 2.152703 12.894006 3.924783 43 H 3.356631 7.350126 8.731305 7.731077 5.807642 44 H 7.161673 2.101098 2.150310 11.999294 4.923992 45 H 4.091010 8.429937 10.129603 5.633762 7.125668 46 H 2.471769 5.645260 7.815937 5.650268 4.742761 47 H 5.836455 9.800410 11.667008 3.491822 8.899241 48 H 4.855983 7.557976 9.746205 3.492575 7.152603 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532137 3.910753 3.075940 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167462 3.088194 1.393861 3.839505 4.492049 17 C 3.566386 3.638969 1.394844 3.627512 4.912186 18 C 3.672708 4.410197 5.889778 4.293176 2.217648 19 C 4.448055 4.387813 2.448925 4.862398 5.831683 20 C 4.744004 4.798515 2.438489 4.688905 6.168094 21 C 4.829589 2.528447 3.456239 6.032834 5.413415 22 C 3.915481 4.550155 6.181599 4.770559 2.436343 23 C 5.075358 5.073688 2.792552 5.194206 6.529096 24 C 4.940782 5.521589 7.020512 5.352431 3.585841 25 C 5.612396 3.475025 4.082598 6.531214 6.171637 26 C 6.159984 6.701169 8.326036 6.588393 4.722536 27 C 5.225210 5.707820 7.007970 5.441355 4.126021 28 C 7.353715 7.814504 9.423600 7.673789 5.972429 29 C 6.586572 6.977997 8.276342 6.709202 5.510730 30 C 7.537882 7.935862 9.402861 7.727165 6.302620 31 C 8.918585 9.259394 10.704544 9.041156 7.719751 32 H 1.093397 2.820920 2.634700 2.149548 2.110314 33 H 2.842381 1.091653 3.462398 4.183619 2.624187 34 H 2.746182 1.089004 2.863498 4.224625 3.071142 35 H 2.167379 4.190733 3.542103 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726328 38 H 3.224363 2.424009 2.714041 3.780128 3.754699 39 H 3.753455 3.880693 2.130288 3.631852 4.938099 40 H 5.161223 5.067868 3.424289 5.643454 6.474515 41 H 5.624885 5.706669 3.422490 5.391176 7.023706 42 H 4.987573 2.864245 3.752480 6.271987 5.568174 43 H 4.950374 5.420823 7.181148 5.813847 3.495997 44 H 6.467620 4.458131 4.880602 7.254563 7.021238 45 H 6.338695 6.919230 8.607013 6.861807 4.846126 46 H 4.581828 5.060502 6.146662 4.726426 3.725664 47 H 8.289206 8.740386 10.414993 8.629831 6.866151 48 H 7.053614 7.377413 8.512032 7.063575 6.143865 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796354 0.000000 19 C 1.383854 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510831 4.147692 6.837619 4.230622 4.780790 22 C 6.655099 7.280233 1.367515 8.010441 8.550307 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899980 7.769315 1.475714 9.253537 9.142169 25 C 4.683043 4.173660 7.310929 5.294675 4.836409 26 C 9.123620 9.133864 2.510062 10.488924 10.501120 27 C 8.072794 7.528454 2.483908 9.379340 8.906632 28 C 10.312724 10.122471 3.780505 11.670743 11.502615 29 C 9.391466 8.693901 3.763538 10.679807 10.060445 30 C 10.434111 9.927455 4.269715 11.758909 11.304748 31 C 11.781786 11.146799 5.704918 13.091576 12.513639 32 H 2.751934 3.850037 4.310124 3.981666 4.820206 33 H 4.138133 4.472481 3.618173 5.461289 5.724495 34 H 2.923813 4.160713 4.696617 4.203038 5.158421 35 H 4.565802 3.833879 4.109529 5.587747 4.990362 36 H 3.377844 3.005255 5.356391 4.164642 3.854482 37 H 4.558887 4.630789 4.321852 5.527155 5.584706 38 H 3.997519 2.873332 4.912441 5.045679 4.187601 39 H 3.350683 1.082981 6.586847 3.865954 2.145485 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901713 3.399786 1.083112 42 H 3.411931 4.634038 7.088801 4.058844 5.147589 43 H 7.572318 8.317313 2.212294 8.917383 9.574530 44 H 5.567530 4.712732 8.037167 6.062605 5.266675 45 H 9.261730 9.535061 2.740364 10.627615 10.875138 46 H 7.295615 6.557489 2.672965 8.560014 7.927326 47 H 11.252217 11.157556 4.654904 12.617884 12.535414 48 H 9.716689 8.764539 4.630725 10.951195 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793641 8.843796 0.000000 24 C 7.841135 2.537995 9.783001 0.000000 25 C 2.091132 7.715557 5.337646 8.014536 0.000000 26 C 8.966681 3.031828 11.090275 1.400497 9.217588 27 C 7.909727 3.763464 9.720919 1.400251 7.721279 28 C 9.996806 4.411923 12.188684 2.421672 10.036194 29 C 9.057206 4.946494 10.951190 2.421944 8.676131 30 C 10.038561 5.208147 12.127062 2.794187 9.791645 31 C 11.270382 6.619399 13.398726 4.229413 10.871985 32 H 4.832635 4.221261 4.845959 5.693921 5.970425 33 H 3.239205 3.840988 6.110765 4.615220 3.884414 34 H 2.644659 4.517343 5.147162 5.954858 4.136157 35 H 6.343094 4.880194 5.736284 4.917811 6.513321 36 H 6.020117 5.791849 4.338267 6.412944 6.495584 37 H 6.910566 4.657285 5.956001 5.393505 7.551902 38 H 3.705141 5.655948 5.087986 5.587579 3.185218 39 H 4.597568 7.261049 3.369265 7.389147 4.185280 40 H 4.720490 8.515663 2.161347 9.973194 6.024608 41 H 5.585774 9.420150 2.144186 9.811620 5.311021 42 H 1.080328 6.933963 4.875646 8.211500 3.150495 43 H 7.625558 1.079879 9.813994 2.942756 8.520073 44 H 3.135364 8.552926 5.900884 8.604934 1.080400 45 H 9.182590 2.744853 11.344053 2.162149 9.658271 46 H 7.220034 4.025249 8.806462 2.146489 6.912513 47 H 10.896982 5.075214 13.184306 3.404368 10.998727 48 H 9.324536 5.884783 11.092367 3.404938 8.705460 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804015 6.148828 8.073800 7.527293 8.390852 33 H 5.755534 4.825443 6.829788 6.063830 6.962687 34 H 7.021056 6.359836 8.228106 7.669778 8.514592 35 H 6.211753 4.761031 7.162941 5.941564 7.047780 36 H 7.669658 6.422027 8.738496 7.660619 8.735778 37 H 6.492830 5.654183 7.607148 6.900824 7.786319 38 H 6.947023 5.176155 7.788334 6.252218 7.487624 39 H 8.782174 6.970311 9.663039 8.043105 9.335711 40 H 11.150582 10.206554 12.381128 11.534271 12.557974 41 H 11.193356 9.448698 12.122115 10.523909 11.818879 42 H 9.268725 8.446163 10.381087 9.651302 10.555583 43 H 2.929744 4.299366 4.258228 5.300120 5.283174 44 H 9.811700 8.161165 10.523007 8.996878 10.151592 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276964 3.312129 0.000000 34 H 9.878833 2.593859 1.778320 0.000000 35 H 8.297127 3.058463 4.282396 4.730454 0.000000 36 H 10.023427 2.492837 4.743555 4.531047 1.775912 37 H 9.105231 2.474574 4.897819 4.856645 1.774434 38 H 8.654493 4.034882 2.571811 3.478965 3.480640 39 H 10.486099 4.305559 4.508531 4.617707 3.518793 40 H 13.917347 4.512084 6.141396 4.678342 6.463623 41 H 12.964227 5.796003 6.571740 6.158350 5.545962 42 H 11.835672 4.756169 3.632453 2.540780 6.741900 43 H 6.623145 5.156665 4.671487 5.291625 5.938296 44 H 11.136724 6.907495 4.774630 5.187816 7.120309 45 H 4.583692 6.828612 6.010697 7.074196 6.644223 46 H 4.597578 5.588893 4.280279 5.824828 3.959060 47 H 2.675654 8.947848 7.744556 9.086251 8.163147 48 H 2.675797 8.059314 6.514449 8.172844 6.186731 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149867 4.689401 2.394784 0.000000 40 H 4.973076 6.181358 6.023018 4.948314 0.000000 41 H 4.518745 6.285505 4.734764 2.494155 4.297952 42 H 6.246251 7.042846 4.522387 5.255274 4.317026 43 H 6.830495 5.623955 6.644432 8.318923 9.355298 44 H 7.183240 8.308090 3.709130 4.560094 6.823414 45 H 7.949864 6.655714 7.499248 9.293986 11.201521 46 H 5.630056 5.099219 4.217481 5.943336 9.439522 47 H 9.706622 8.493310 8.834668 10.723930 13.291024 48 H 7.930771 7.348331 6.307438 8.008316 11.862934 41 42 43 44 45 41 H 0.000000 42 H 6.043238 0.000000 43 H 10.463359 7.604926 0.000000 44 H 5.541777 4.166383 9.360424 0.000000 45 H 11.636933 9.362700 2.295569 10.334091 0.000000 46 H 8.425458 7.825707 4.765792 7.322378 4.294798 47 H 13.175188 11.234671 4.715160 11.495762 2.454998 48 H 10.459441 10.012241 6.316054 8.902985 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833683 0.0627300 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0265116092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9843915631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1501. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2246 2122. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000460 -0.000003366 -0.000002368 2 9 0.000000331 -0.000002191 -0.000000446 3 9 -0.000000352 0.000001947 0.000000431 4 8 -0.000000208 0.000001656 0.000000545 5 7 0.000000177 -0.000000976 0.000003175 6 7 0.000000150 -0.000000469 -0.000001536 7 7 0.000000121 0.000000577 0.000003904 8 7 0.000000172 -0.000000947 0.000005353 9 7 -0.000000371 0.000001917 -0.000000504 10 6 -0.000000084 0.000000178 0.000000280 11 6 0.000000096 -0.000000447 -0.000001716 12 6 0.000000204 -0.000001229 0.000001372 13 6 -0.000000139 0.000000686 -0.000000020 14 6 -0.000000261 0.000001080 -0.000003068 15 6 0.000000109 -0.000001153 -0.000001598 16 6 0.000000060 -0.000000604 0.000000170 17 6 -0.000000332 0.000002354 0.000000624 18 6 0.000000024 -0.000001511 -0.000001802 19 6 0.000000085 -0.000000160 0.000000040 20 6 -0.000000545 0.000002758 0.000000662 21 6 0.000000430 -0.000001518 0.000004101 22 6 0.000000578 -0.000003092 -0.000001986 23 6 -0.000000177 0.000001545 0.000000254 24 6 0.000000189 -0.000000797 -0.000001457 25 6 -0.000000042 0.000000632 0.000005614 26 6 0.000000380 -0.000001702 -0.000001975 27 6 -0.000000157 0.000000989 -0.000000934 28 6 0.000000056 -0.000001058 -0.000001741 29 6 -0.000000198 0.000001537 -0.000000376 30 6 -0.000000101 0.000000674 -0.000001069 31 6 -0.000000325 0.000001225 -0.000000638 32 1 0.000000242 -0.000001381 -0.000002106 33 1 0.000000296 -0.000001447 0.000001567 34 1 0.000000419 -0.000002478 0.000001037 35 1 -0.000000413 0.000002112 -0.000002620 36 1 -0.000000343 0.000001697 -0.000002961 37 1 -0.000000213 0.000000691 -0.000004314 38 1 -0.000000281 0.000001755 0.000001857 39 1 -0.000000525 0.000003292 0.000000780 40 1 0.000000185 -0.000001155 -0.000000204 41 1 -0.000000698 0.000004099 0.000000894 42 1 0.000000510 -0.000002715 0.000003632 43 1 0.000000709 -0.000004219 -0.000002264 44 1 -0.000000142 0.000001557 0.000006357 45 1 0.000000441 -0.000003039 -0.000002501 46 1 -0.000000287 0.000001618 -0.000000409 47 1 0.000000265 -0.000001796 -0.000002061 48 1 -0.000000499 0.000002876 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000062 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 6.05D-11 DEPred=-1.23D-11 R=-4.91D+00 Trust test=-4.91D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.47666457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00001 -0.00001 3.12248 D5 -2.84256 -0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75685 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03736 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 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-0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.372777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702633 2.596027 2 9 0 -3.549736 -0.996923 1.767331 3 9 0 -6.992072 -0.956230 -1.398020 4 8 0 -0.814856 0.235596 -1.266430 5 7 0 -2.117992 2.018920 0.700406 6 7 0 1.555446 -1.053183 0.250008 7 7 0 -1.848167 2.725552 -0.421938 8 7 0 -3.657560 3.572031 0.623972 9 7 0 8.632062 0.992274 -1.669884 10 6 0 -1.513917 -0.222739 -0.135140 11 6 0 -0.878888 -1.581463 0.288212 12 6 0 -1.366034 0.817228 1.003264 13 6 0 -2.998720 -0.432974 -0.467661 14 6 0 -0.818771 -2.562057 -0.887486 15 6 0 0.489169 -1.409256 0.897564 16 6 0 -3.943087 -0.804519 0.487836 17 6 0 -3.470894 -0.248764 -1.767164 18 6 0 2.658563 -0.984796 1.075105 19 6 0 -5.286273 -0.986580 0.208988 20 6 0 -4.810134 -0.420903 -2.100102 21 6 0 -3.202411 2.529630 1.300654 22 6 0 2.416983 -1.301275 2.383377 23 6 0 -5.695606 -0.786899 -1.100024 24 6 0 3.953519 -0.574082 0.498794 25 6 0 -2.798464 3.644438 -0.421804 26 6 0 5.151763 -0.726339 1.207610 27 6 0 3.989665 -0.016993 -0.785358 28 6 0 6.357026 -0.323127 0.655849 29 6 0 5.189569 0.387718 -1.348617 30 6 0 6.378883 0.237072 -0.626867 31 6 0 7.624965 0.654460 -1.203875 32 1 0 -1.530682 -1.998298 1.060825 33 1 0 -0.311716 1.081038 1.105861 34 1 0 -1.733446 0.429168 1.952131 35 1 0 -0.159697 -2.178719 -1.667185 36 1 0 -1.814754 -2.714482 -1.309962 37 1 0 -0.436477 -3.527466 -0.547859 38 1 0 -1.011851 1.182593 -1.366730 39 1 0 -2.757874 0.030837 -2.532848 40 1 0 -5.983274 -1.271809 0.986487 41 1 0 -5.164116 -0.275476 -3.113354 42 1 0 -3.611541 2.120414 2.212939 43 1 0 3.101844 -1.308145 3.218277 44 1 0 -2.866365 4.390497 -1.200296 45 1 0 5.152430 -1.174185 2.195077 46 1 0 3.063244 0.096717 -1.335560 47 1 0 7.280168 -0.445782 1.210602 48 1 0 5.209117 0.820729 -2.342258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073548 3.504787 6.083713 2.957508 0.000000 6 N 2.560130 5.326192 8.705485 3.094975 4.809867 7 N 5.960940 4.641665 6.400626 2.825027 1.353437 8 N 7.158806 4.711076 5.976000 4.773509 2.188211 9 N 9.348243 12.812788 15.747512 9.485758 11.056036 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372229 2.392219 3.829887 12 C 3.662988 2.939983 6.368958 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855144 14 C 3.920978 4.117751 6.399138 2.823202 5.019435 15 C 1.745160 4.152019 7.838616 3.014779 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368674 17 C 6.250862 3.613670 3.610466 2.745883 3.614089 18 C 2.534430 6.246783 9.962525 4.363116 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394602 20 C 7.399414 4.108216 2.353794 4.133793 4.587288 21 C 5.942306 3.574213 5.813398 4.189622 1.340555 22 C 1.715645 6.006153 10.146346 5.111541 5.867034 23 C 7.497147 3.587561 1.341007 4.989479 4.890142 24 C 3.981741 7.621471 11.115301 5.148689 6.605116 25 C 7.097840 5.186420 6.301229 4.033398 2.089188 26 C 4.705953 8.723680 12.422354 6.530447 7.787364 27 C 4.968841 8.019916 11.038844 4.835148 6.607262 28 C 6.079920 9.991663 13.521006 7.446021 8.792787 29 C 6.287148 9.380929 12.255652 6.006915 7.762717 30 C 6.759632 10.287488 13.446230 7.222114 8.782570 31 C 8.190715 11.680286 14.706794 8.450441 10.020642 32 H 2.775464 2.361881 6.079359 3.304362 4.075890 33 H 3.335188 3.903875 7.419369 2.568207 2.075247 34 H 3.345026 2.316635 6.387174 3.352672 2.059612 35 H 4.387731 4.968391 6.946098 2.533526 5.201979 36 H 4.787809 3.928091 5.468439 3.115229 5.151566 37 H 3.827756 4.632077 7.092944 3.849695 5.928580 38 H 5.213107 4.584047 6.351267 0.972456 2.489185 39 H 6.457840 4.491645 4.493392 2.328316 3.849137 40 H 6.948557 2.570484 2.608282 5.836133 5.084402 41 H 8.352200 5.191126 2.597541 4.752723 5.393319 42 H 5.821955 3.149631 5.825182 4.845615 2.128085 43 H 2.452567 6.815102 11.105007 6.151120 6.682494 44 H 8.044089 6.188546 6.756333 4.634249 3.130033 45 H 4.439709 8.714476 12.666759 7.041166 8.080161 46 H 4.897775 7.386168 10.110488 3.881202 5.889416 47 H 6.780733 10.858200 14.517654 8.492902 9.729361 48 H 7.108158 9.844292 12.366009 6.147198 8.023714 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695645 12.765255 0.000000 10 C 3.202962 2.981006 4.423996 10.333082 0.000000 11 C 2.491290 4.471486 5.864490 10.045717 1.558402 12 C 3.549771 2.430094 3.603317 10.350762 1.548989 13 C 4.651896 3.361866 4.203070 11.779293 1.536036 14 C 3.034386 5.406958 6.926057 10.127371 2.553754 15 C 1.297330 4.929590 6.487174 8.869377 2.546891 16 C 5.509289 4.204495 4.387966 12.884820 2.574380 17 C 5.475415 3.645467 4.511192 12.166807 2.548321 18 C 1.379249 6.026478 7.801385 6.864871 4.410784 19 C 6.842166 5.098879 4.858586 14.183302 3.864265 20 C 6.814940 4.635694 4.969158 13.523120 3.842576 21 C 6.047943 2.199929 1.323503 12.298061 3.533844 22 C 2.314101 6.502048 7.984027 7.766370 4.791466 23 C 7.380464 5.253560 5.111366 14.448953 4.328486 24 C 2.458086 6.737573 8.668013 5.389378 5.515268 25 C 6.440148 1.321899 1.355336 11.800364 4.085009 26 C 3.735950 7.973080 9.819409 4.831778 6.818203 27 C 2.840967 6.460179 8.564308 4.832479 5.545677 28 C 4.873690 8.819368 10.745474 3.509287 7.911225 29 C 4.223582 7.473549 9.607427 3.509908 6.839731 30 C 5.069439 8.597609 10.649730 2.595193 7.921460 31 C 6.470617 9.728365 11.796128 1.159968 9.242881 32 H 3.327891 4.961264 5.978547 10.939911 2.140847 33 H 2.962039 2.720161 4.199040 9.365031 2.164534 34 H 3.988909 3.304957 3.917117 10.994536 2.197698 35 H 2.807878 5.334177 7.110245 9.346134 2.829653 36 H 4.068375 5.512139 6.830541 11.090787 2.771190 37 H 3.275122 6.411627 7.883618 10.194380 3.500348 38 H 3.768759 1.993183 4.083147 9.650553 1.934901 39 H 5.246343 3.541891 4.828561 11.462971 2.713067 40 H 7.577764 5.921289 5.385458 15.026324 4.725859 41 H 7.554439 5.219713 5.571411 13.929297 4.711315 42 H 6.373583 3.227732 2.152702 12.893984 3.924776 43 H 3.356631 7.350135 8.731327 7.731064 5.807647 44 H 7.161665 2.101098 2.150310 11.999260 4.923984 45 H 4.090994 8.430010 10.129702 5.633764 7.125682 46 H 2.471790 5.645125 7.815803 5.650268 4.742727 47 H 5.836447 9.800461 11.667084 3.491822 8.899253 48 H 4.855995 7.557858 9.746083 3.492573 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532138 3.910754 3.075943 0.000000 15 C 1.507497 2.900031 3.870702 2.495208 0.000000 16 C 3.167460 3.088193 1.393862 3.839506 4.492046 17 C 3.566392 3.638963 1.394844 3.627522 4.912191 18 C 3.672706 4.410196 5.889778 4.293176 2.217647 19 C 4.448056 4.387810 2.448925 4.862402 5.831682 20 C 4.744010 4.798508 2.438489 4.688918 6.168100 21 C 4.829584 2.528447 3.456219 6.032825 5.413415 22 C 3.915481 4.550163 6.181602 4.770558 2.436343 23 C 5.075362 5.073681 2.792551 5.194216 6.529098 24 C 4.940782 5.521583 7.020511 5.352436 3.585841 25 C 5.612391 3.475024 4.082584 6.531204 6.171635 26 C 6.159975 6.701196 8.326042 6.588366 4.722530 27 C 5.225221 5.707767 7.007959 5.441400 4.126027 28 C 7.353708 7.814522 9.423604 7.673770 5.972424 29 C 6.586582 6.977948 8.276333 6.709244 5.510736 30 C 7.537884 7.935846 9.402858 7.727177 6.302620 31 C 8.918588 9.259375 10.704541 9.041170 7.719752 32 H 1.093397 2.820924 2.634701 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183620 2.624189 34 H 2.746185 1.089004 2.863494 4.224628 3.071144 35 H 2.167379 4.190734 3.542109 1.090530 2.755185 36 H 2.171114 4.245626 2.704908 1.092567 3.447441 37 H 2.163717 4.705999 4.018383 1.092479 2.726331 38 H 3.224363 2.424007 2.714043 3.780126 3.754699 39 H 3.753462 3.880686 2.130287 3.631864 4.938105 40 H 5.161223 5.067866 3.424289 5.643457 6.474513 41 H 5.624893 5.706661 3.422489 5.391193 7.023713 42 H 4.987569 2.864246 3.752460 6.271980 5.568177 43 H 4.950375 5.420832 7.181152 5.813846 3.495998 44 H 6.467613 4.458130 4.880588 7.254550 7.021236 45 H 6.338676 6.919286 8.607021 6.861751 4.846112 46 H 4.581848 5.060408 6.146643 4.726509 3.725676 47 H 8.289196 8.740422 10.415001 8.629797 6.866144 48 H 7.053631 7.377339 8.512018 7.063641 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756148 1.390698 8.135192 2.424581 0.000000 21 C 3.510815 4.147658 6.837623 4.230597 4.780749 22 C 6.655098 7.280239 1.367515 8.010440 8.550313 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899976 7.769319 1.475714 9.253534 9.142174 25 C 4.683036 4.173628 7.310929 5.294659 4.836372 26 C 9.123623 9.133870 2.510061 10.488926 10.501126 27 C 8.072780 7.528453 2.483908 9.379331 8.906636 28 C 10.312725 10.122477 3.780504 11.670744 11.502621 29 C 9.391454 8.693901 3.763538 10.679798 10.060450 30 C 10.434105 9.927459 4.269713 11.758905 11.304754 31 C 11.781780 11.146803 5.704916 13.091572 12.513646 32 H 2.751931 3.850042 4.310123 3.981666 4.820212 33 H 4.138132 4.472477 3.618173 5.461285 5.724490 34 H 2.923809 4.160706 4.696617 4.203031 5.158412 35 H 4.565806 3.833896 4.109525 5.587755 4.990381 36 H 3.377845 3.005263 5.356391 4.164648 3.854494 37 H 4.558884 4.630797 4.321857 5.527155 5.584717 38 H 3.997521 2.873330 4.912440 5.045680 4.187600 39 H 3.350684 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839188 2.163317 8.901720 3.399786 1.083112 42 H 3.411910 4.634005 7.088808 4.058812 5.147546 43 H 7.572318 8.317319 2.212293 8.917383 9.574536 44 H 5.567523 4.712699 8.037167 6.062590 5.266636 45 H 9.261736 9.535066 2.740361 10.627618 10.875140 46 H 7.295592 6.557484 2.672965 8.559999 7.927328 47 H 11.252223 11.157564 4.654903 12.617889 12.535421 48 H 9.716671 8.764539 4.630725 10.951184 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793604 8.843798 0.000000 24 C 7.841132 2.537993 9.783002 0.000000 25 C 2.091132 7.715569 5.337617 8.014530 0.000000 26 C 8.966729 3.031832 11.090278 1.400496 9.217635 27 C 7.909659 3.763455 9.720918 1.400251 7.721201 28 C 9.996841 4.411924 12.188687 2.421671 10.036230 29 C 9.057139 4.946485 10.951190 2.421943 8.676052 30 C 10.038544 5.208141 12.127064 2.794186 9.791624 31 C 11.270360 6.619393 13.398728 4.229411 10.871959 32 H 4.832632 4.221261 4.845962 5.693920 5.970422 33 H 3.239210 3.840998 6.110760 4.615212 3.884417 34 H 2.644659 4.517352 5.147153 5.954853 4.136156 35 H 6.343086 4.880189 5.736299 4.917812 6.513312 36 H 6.020101 5.791848 4.338278 6.412947 6.495566 37 H 6.910558 4.657285 5.956008 5.393517 7.551892 38 H 3.705132 5.655953 5.087985 5.587574 3.185208 39 H 4.597534 7.261056 3.369265 7.389153 4.185244 40 H 4.720470 8.515661 2.161347 9.973190 6.024598 41 H 5.585729 9.420158 2.144185 9.811628 5.310976 42 H 1.080328 6.933982 4.875604 8.211500 3.150494 43 H 7.625577 1.079879 9.813997 2.942751 8.520088 44 H 3.135364 8.552938 5.900854 8.604927 1.080400 45 H 9.182680 2.744865 11.344054 2.162148 9.658360 46 H 7.219912 4.025237 8.806458 2.146489 6.912372 47 H 10.897048 5.075218 13.184311 3.404368 10.998794 48 H 9.324428 5.884772 11.092366 3.404938 8.705333 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385524 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755569 4.825377 6.829810 6.063769 6.962668 34 H 7.021083 6.359788 8.228124 7.669732 8.514577 35 H 6.211720 4.761080 7.162918 5.941610 7.047790 36 H 7.669631 6.422067 8.738477 7.660658 8.735788 37 H 6.492797 5.654251 7.607127 6.900889 7.786342 38 H 6.947041 5.176114 7.788347 6.252181 7.487614 39 H 8.782181 6.970315 9.663047 8.043110 9.335718 40 H 11.150582 10.206543 12.381128 11.534260 12.557968 41 H 11.193363 9.448708 12.122123 10.523921 11.818890 42 H 9.268775 8.446101 10.381124 9.651241 10.555570 43 H 2.929753 4.299348 4.258228 5.300101 5.283163 44 H 9.811748 8.161084 10.523044 8.996795 10.151570 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276942 3.312132 0.000000 34 H 9.878815 2.593865 1.778320 0.000000 35 H 8.297140 3.058463 4.282396 4.730456 0.000000 36 H 10.023439 2.492839 4.743553 4.531048 1.775913 37 H 9.105257 2.474571 4.897822 4.856648 1.774434 38 H 8.654481 4.034883 2.571809 3.478963 3.480641 39 H 10.486106 4.305564 4.508526 4.617700 3.518812 40 H 13.917341 4.512083 6.141393 4.678336 6.463630 41 H 12.964239 5.796010 6.571734 6.158340 5.545985 42 H 11.835654 4.756167 3.632460 2.540782 6.741894 43 H 6.623132 5.156666 4.671497 5.291636 5.938290 44 H 11.136696 6.907491 4.774632 5.187815 7.120298 45 H 4.583693 6.828593 6.010767 7.074253 6.644159 46 H 4.597578 5.588909 4.280161 5.824746 3.959158 47 H 2.675653 8.947838 7.744601 9.086288 8.163107 48 H 2.675796 8.059328 6.514359 8.172776 6.186806 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815211 0.000000 39 H 3.149874 4.689412 2.394780 0.000000 40 H 4.973081 6.181356 6.023020 4.948314 0.000000 41 H 4.518761 6.285521 4.734762 2.494156 4.297952 42 H 6.246238 7.042839 4.522380 5.255242 4.316999 43 H 6.830495 5.623956 6.644437 8.318930 9.355296 44 H 7.183219 8.308078 3.709120 4.560054 6.823405 45 H 7.949809 6.655638 7.499282 9.293991 11.201523 46 H 5.630130 5.099335 4.217403 5.943337 9.439505 47 H 9.706587 8.493265 8.834693 10.723939 13.291028 48 H 7.930833 7.348428 6.307379 8.008320 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043192 0.000000 43 H 10.463367 7.604949 0.000000 44 H 5.541728 4.166382 9.360439 0.000000 45 H 11.636934 9.362793 2.295602 10.334182 0.000000 46 H 8.425469 7.825595 4.765769 7.322233 4.294798 47 H 13.175196 11.234739 4.715169 11.495832 2.455000 48 H 10.459455 10.012142 6.316031 8.902849 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627302 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 3103.0277064072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855862827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000653 -0.000003345 -0.000002021 2 9 0.000000415 -0.000002240 -0.000000281 3 9 -0.000000282 0.000001933 0.000000410 4 8 -0.000000293 0.000001512 0.000000706 5 7 0.000000260 -0.000000735 0.000003087 6 7 -0.000000169 -0.000000317 -0.000001680 7 7 -0.000000273 0.000000530 0.000004347 8 7 0.000000327 -0.000000393 0.000005694 9 7 -0.000000248 0.000001860 -0.000000500 10 6 -0.000000002 0.000000230 0.000000010 11 6 -0.000000068 -0.000000281 -0.000001767 12 6 0.000000368 -0.000001356 0.000001623 13 6 -0.000000064 0.000000557 0.000000598 14 6 -0.000000235 0.000001223 -0.000002861 15 6 0.000000265 -0.000001255 -0.000002112 16 6 0.000000186 -0.000000476 -0.000000419 17 6 -0.000000459 0.000002272 0.000000457 18 6 0.000000510 -0.000001467 -0.000001594 19 6 -0.000000077 -0.000000197 -0.000000072 20 6 -0.000000335 0.000002839 0.000000579 21 6 0.000000310 -0.000001838 0.000003989 22 6 0.000000349 -0.000003227 -0.000002200 23 6 -0.000000369 0.000001477 0.000000530 24 6 -0.000000043 -0.000000717 -0.000001538 25 6 0.000000082 0.000000504 0.000004952 26 6 0.000000118 -0.000001798 -0.000001914 27 6 -0.000000171 0.000000777 -0.000000535 28 6 0.000000296 -0.000000958 -0.000001789 29 6 -0.000000285 0.000001631 -0.000000674 30 6 -0.000000104 0.000000516 -0.000000815 31 6 -0.000000288 0.000001396 -0.000000771 32 1 0.000000111 -0.000001322 -0.000002121 33 1 0.000000259 -0.000001450 0.000001582 34 1 0.000000487 -0.000002512 0.000001050 35 1 -0.000000404 0.000002102 -0.000002690 36 1 -0.000000339 0.000001680 -0.000002973 37 1 -0.000000172 0.000000663 -0.000004316 38 1 -0.000000256 0.000001714 0.000001842 39 1 -0.000000590 0.000003289 0.000000724 40 1 0.000000204 -0.000001134 -0.000000210 41 1 -0.000000653 0.000004088 0.000000890 42 1 0.000000577 -0.000002887 0.000003589 43 1 0.000000631 -0.000004241 -0.000002209 44 1 -0.000000162 0.000001635 0.000006392 45 1 0.000000477 -0.000002916 -0.000002534 46 1 -0.000000309 0.000001589 -0.000000469 47 1 0.000000237 -0.000001749 -0.000002038 48 1 -0.000000475 0.000002793 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000067 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -7.59D-11 DEPred=-4.37D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.53435945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63045 0.36955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.490298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702632 2.596024 2 9 0 -3.549740 -0.996928 1.767326 3 9 0 -6.992069 -0.956237 -1.398032 4 8 0 -0.814857 0.235603 -1.266427 5 7 0 -2.117995 2.018919 0.700417 6 7 0 1.555446 -1.053181 0.250006 7 7 0 -1.848169 2.725556 -0.421923 8 7 0 -3.657555 3.572039 0.623997 9 7 0 8.632064 0.992259 -1.669892 10 6 0 -1.513919 -0.222736 -0.135139 11 6 0 -0.878889 -1.581461 0.288208 12 6 0 -1.366037 0.817225 1.003270 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818770 -2.562051 -0.887494 15 6 0 0.489168 -1.409255 0.897561 16 6 0 -3.943089 -0.804522 0.487830 17 6 0 -3.470893 -0.248760 -1.767167 18 6 0 2.658562 -0.984795 1.075104 19 6 0 -5.286274 -0.986586 0.208980 20 6 0 -4.810131 -0.420902 -2.100107 21 6 0 -3.202410 2.529630 1.300671 22 6 0 2.416980 -1.301274 2.383376 23 6 0 -5.695604 -0.786903 -1.100033 24 6 0 3.953519 -0.574082 0.498793 25 6 0 -2.798462 3.644447 -0.421782 26 6 0 5.151759 -0.726303 1.207623 27 6 0 3.989670 -0.017030 -0.785375 28 6 0 6.357022 -0.323095 0.655860 29 6 0 5.189574 0.387677 -1.348636 30 6 0 6.378884 0.237065 -0.626871 31 6 0 7.624966 0.654450 -1.203882 32 1 0 -1.530682 -1.998300 1.060819 33 1 0 -0.311719 1.081035 1.105868 34 1 0 -1.733449 0.429161 1.952134 35 1 0 -0.159699 -2.178709 -1.667193 36 1 0 -1.814753 -2.714479 -1.309968 37 1 0 -0.436472 -3.527460 -0.547870 38 1 0 -1.011852 1.182601 -1.366723 39 1 0 -2.757872 0.030844 -2.532849 40 1 0 -5.983275 -1.271819 0.986477 41 1 0 -5.164111 -0.275474 -3.113360 42 1 0 -3.611540 2.120409 2.212953 43 1 0 3.101840 -1.308146 3.218277 44 1 0 -2.866361 4.390511 -1.200269 45 1 0 5.152423 -1.174118 2.195105 46 1 0 3.063252 0.096654 -1.335588 47 1 0 7.280160 -0.445723 1.210625 48 1 0 5.209125 0.820659 -2.342290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073542 3.504786 6.083720 2.957509 0.000000 6 N 2.560130 5.326195 8.705483 3.094975 4.809869 7 N 5.960934 4.641665 6.400633 2.825028 1.353436 8 N 7.158799 4.711081 5.976025 4.773514 2.188211 9 N 9.348244 12.812794 15.747510 9.485759 11.056046 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662983 2.939982 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117751 6.399134 2.823203 5.019435 15 C 1.745161 4.152022 7.838615 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246786 9.962525 4.363115 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942299 3.574216 5.813414 4.189625 1.340555 22 C 1.715644 6.006155 10.146345 5.111538 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115299 5.148689 6.605118 25 C 7.097833 5.186423 6.301246 4.033402 2.089188 26 C 4.705953 8.723679 12.422353 6.530443 7.787350 27 C 4.968842 8.019924 11.038843 4.835154 6.607286 28 C 6.079920 9.991663 13.521005 7.446017 8.792776 29 C 6.287150 9.380936 12.255651 6.006919 7.762740 30 C 6.759634 10.287492 13.446228 7.222115 8.782576 31 C 8.190716 11.680291 14.706792 8.450442 10.020650 32 H 2.775464 2.361883 6.079358 3.304361 4.075889 33 H 3.335181 3.903875 7.419371 2.568207 2.075247 34 H 3.345021 2.316635 6.387177 3.352672 2.059612 35 H 4.387735 4.968391 6.946090 2.533525 5.201979 36 H 4.787809 3.928090 5.468434 3.115233 5.151569 37 H 3.827758 4.632080 7.092941 3.849694 5.928580 38 H 5.213103 4.584047 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328316 3.849142 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821948 3.149634 5.825199 4.845617 2.128084 43 H 2.452566 6.815103 11.105005 6.151117 6.682488 44 H 8.044082 6.188549 6.756352 4.634254 3.130033 45 H 4.439709 8.714472 12.666759 7.041160 8.080133 46 H 4.897777 7.386180 10.110488 3.881214 5.889460 47 H 6.780733 10.858198 14.517652 8.492896 9.729341 48 H 7.108160 9.844302 12.366007 6.147205 8.023751 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695655 12.765262 0.000000 10 C 3.202963 2.981006 4.424001 10.333085 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350770 1.548989 13 C 4.651896 3.361868 4.203082 11.779294 1.536036 14 C 3.034385 5.406959 6.926064 10.127365 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204497 4.387978 12.884822 2.574380 17 C 5.475414 3.645473 4.511210 12.166805 2.548321 18 C 1.379249 6.026477 7.801382 6.864872 4.410784 19 C 6.842166 5.098882 4.858603 14.183304 3.864265 20 C 6.814938 4.635701 4.969181 13.523118 3.842575 21 C 6.047944 2.199929 1.323503 12.298070 3.533847 22 C 2.314100 6.502044 7.984020 7.766372 4.791464 23 C 7.380463 5.253566 5.111389 14.448952 4.328487 24 C 2.458086 6.737575 8.668012 5.389379 5.515268 25 C 6.440149 1.321899 1.355336 11.800373 4.085012 26 C 3.735953 7.973064 9.819388 4.831778 6.818199 27 C 2.840963 6.460204 8.564332 4.832479 5.545684 28 C 4.873692 8.819357 10.745456 3.509287 7.911223 29 C 4.223579 7.473574 9.607452 3.509909 6.839736 30 C 5.069438 8.597616 10.649734 2.595193 7.921461 31 C 6.470616 9.728373 11.796133 1.159968 9.242883 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962041 2.720161 4.199037 9.365040 2.164533 34 H 3.988911 3.304957 3.917118 10.994545 2.197698 35 H 2.807879 5.334177 7.110250 9.346129 2.829652 36 H 4.068374 5.512143 6.830552 11.090782 2.771192 37 H 3.275118 6.411627 7.883624 10.194368 3.500348 38 H 3.768760 1.993184 4.083151 9.650557 1.934901 39 H 5.246341 3.541898 4.828578 11.462968 2.713067 40 H 7.577764 5.921292 5.385473 15.026326 4.725859 41 H 7.554436 5.219721 5.571436 13.929292 4.711314 42 H 6.373584 3.227732 2.152703 12.893992 3.924778 43 H 3.356631 7.350129 8.731318 7.731069 5.807645 44 H 7.161666 2.101098 2.150310 11.999268 4.923988 45 H 4.091000 8.429981 10.129664 5.633763 7.125677 46 H 2.471782 5.645172 7.815850 5.650268 4.742739 47 H 5.836450 9.800440 11.667054 3.491822 8.899248 48 H 4.855990 7.557899 9.746125 3.492574 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492047 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410196 5.889778 4.293176 2.217647 19 C 4.448055 4.387812 2.448925 4.862400 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456227 6.032829 5.413415 22 C 3.915481 4.550159 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521585 7.020511 5.352434 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159978 6.701186 8.326039 6.588376 4.722532 27 C 5.225217 5.707786 7.007963 5.441383 4.126024 28 C 7.353711 7.814516 9.423602 7.673777 5.972426 29 C 6.586578 6.977966 8.276336 6.709228 5.510734 30 C 7.537883 7.935852 9.402859 7.727173 6.302620 31 C 8.918587 9.259382 10.704542 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753460 3.880688 2.130288 3.631861 4.938103 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624890 5.706663 3.422490 5.391188 7.023711 42 H 4.987571 2.864246 3.752467 6.271982 5.568176 43 H 4.950374 5.420828 7.181150 5.813846 3.495998 44 H 6.467616 4.458131 4.880596 7.254556 7.021236 45 H 6.338683 6.919265 8.607018 6.861772 4.846118 46 H 4.581840 5.060442 6.146650 4.726478 3.725671 47 H 8.289200 8.740409 10.414998 8.629809 6.866147 48 H 7.053624 7.377366 8.512023 7.063616 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147670 6.837621 4.230609 4.780764 22 C 6.655098 7.280236 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769318 1.475714 9.253535 9.142172 25 C 4.683043 4.173642 7.310927 5.294670 4.836389 26 C 9.123621 9.133868 2.510061 10.488925 10.501124 27 C 8.072785 7.528453 2.483908 9.379334 8.906634 28 C 10.312724 10.122474 3.780505 11.670743 11.502618 29 C 9.391458 8.693901 3.763538 10.679801 10.060448 30 C 10.434107 9.927457 4.269714 11.758906 11.304751 31 C 11.781782 11.146801 5.704916 13.091573 12.513643 32 H 2.751931 3.850040 4.310124 3.981665 4.820210 33 H 4.138133 4.472479 3.618172 5.461287 5.724492 34 H 2.923810 4.160708 4.696617 4.203033 5.158415 35 H 4.565803 3.833889 4.109527 5.587750 4.990373 36 H 3.377843 3.005262 5.356391 4.164645 3.854491 37 H 4.558885 4.630795 4.321854 5.527155 5.584714 38 H 3.997521 2.873331 4.912439 5.045680 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411919 4.634015 7.088806 4.058825 5.147560 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567530 4.712714 8.037165 6.062601 5.266655 45 H 9.261734 9.535065 2.740363 10.627617 10.875140 46 H 7.295600 6.557486 2.672965 8.560004 7.927327 47 H 11.252221 11.157561 4.654904 12.617887 12.535418 48 H 9.716677 8.764538 4.630725 10.951187 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841132 2.537993 9.783001 0.000000 25 C 2.091132 7.715563 5.337632 8.014530 0.000000 26 C 8.966711 3.031831 11.090276 1.400496 9.217615 27 C 7.909683 3.763459 9.720918 1.400251 7.721227 28 C 9.996827 4.411924 12.188686 2.421671 10.036213 29 C 9.057163 4.946489 10.951189 2.421943 8.676078 30 C 10.038549 5.208144 12.127063 2.794186 9.791629 31 C 11.270367 6.619395 13.398727 4.229412 10.871965 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239208 3.840993 6.110762 4.615215 3.884415 34 H 2.644659 4.517349 5.147156 5.954855 4.136157 35 H 6.343088 4.880192 5.736292 4.917813 6.513315 36 H 6.020108 5.791848 4.338274 6.412946 6.495575 37 H 6.910561 4.657284 5.956006 5.393511 7.551897 38 H 3.705135 5.655950 5.087986 5.587575 3.185212 39 H 4.597545 7.261054 3.369265 7.389151 4.185257 40 H 4.720481 8.515661 2.161347 9.973191 6.024608 41 H 5.585745 9.420155 2.144185 9.811625 5.310995 42 H 1.080328 6.933975 4.875619 8.211500 3.150495 43 H 7.625569 1.079879 9.813996 2.942753 8.520080 44 H 3.135364 8.552931 5.900871 8.604926 1.080400 45 H 9.182647 2.744861 11.344054 2.162149 9.658324 46 H 7.219955 4.025241 8.806459 2.146489 6.912421 47 H 10.897023 5.075217 13.184309 3.404368 10.998766 48 H 9.324466 5.884776 11.092366 3.404938 8.705376 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755555 4.825401 6.829802 6.063791 6.962675 34 H 7.021074 6.359806 8.228118 7.669750 8.514583 35 H 6.211733 4.761063 7.162927 5.941594 7.047787 36 H 7.669641 6.422052 8.738484 7.660644 8.735784 37 H 6.492808 5.654225 7.607133 6.900863 7.786332 38 H 6.947033 5.176128 7.788341 6.252193 7.487616 39 H 8.782178 6.970314 9.663044 8.043108 9.335715 40 H 11.150582 10.206546 12.381127 11.534264 12.557970 41 H 11.193360 9.448704 12.122120 10.523916 11.818885 42 H 9.268757 8.446123 10.381111 9.651263 10.555574 43 H 2.929750 4.299355 4.258229 5.300108 5.283168 44 H 9.811727 8.161110 10.523027 8.996821 10.151574 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276950 3.312130 0.000000 34 H 9.878823 2.593863 1.778320 0.000000 35 H 8.297135 3.058463 4.282396 4.730455 0.000000 36 H 10.023435 2.492838 4.743554 4.531048 1.775913 37 H 9.105246 2.474573 4.897820 4.856647 1.774434 38 H 8.654484 4.034882 2.571810 3.478964 3.480640 39 H 10.486103 4.305563 4.508528 4.617702 3.518805 40 H 13.917342 4.512082 6.141394 4.678339 6.463625 41 H 12.964234 5.796008 6.571736 6.158343 5.545976 42 H 11.835661 4.756168 3.632458 2.540781 6.741895 43 H 6.623137 5.156665 4.671492 5.291632 5.938293 44 H 11.136702 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828600 6.010740 7.074233 6.644184 46 H 4.597578 5.588903 4.280204 5.824776 3.959122 47 H 2.675653 8.947842 7.744585 9.086275 8.163123 48 H 2.675796 8.059323 6.514392 8.172801 6.186779 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149875 4.689410 2.394781 0.000000 40 H 4.973077 6.181356 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246243 7.042842 4.522382 5.255251 4.317011 43 H 6.830495 5.623955 6.644434 8.318928 9.355296 44 H 7.183230 8.308084 3.709124 4.560070 6.823415 45 H 7.949830 6.655665 7.499268 9.293989 11.201522 46 H 5.630103 5.099291 4.217431 5.943336 9.439510 47 H 9.706600 8.493280 8.834683 10.723935 13.291026 48 H 7.930811 7.348390 6.307399 8.008318 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463364 7.604941 0.000000 44 H 5.541750 4.166382 9.360431 0.000000 45 H 11.636934 9.362759 2.295590 10.334145 0.000000 46 H 8.425464 7.825635 4.765777 7.322283 4.294798 47 H 13.175193 11.234714 4.715166 11.495802 2.454999 48 H 10.459449 10.012178 6.316040 8.902895 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0272144373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850943482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2936. 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 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000491 -0.000003393 -0.000002191 2 9 0.000000371 -0.000002214 -0.000000386 3 9 -0.000000298 0.000001939 0.000000424 4 8 -0.000000225 0.000001595 0.000000596 5 7 0.000000300 -0.000001066 0.000003246 6 7 0.000000082 -0.000000402 -0.000001512 7 7 0.000000092 0.000000678 0.000003843 8 7 0.000000446 -0.000000870 0.000005402 9 7 -0.000000241 0.000001929 -0.000000540 10 6 0.000000008 0.000000171 0.000000102 11 6 0.000000052 -0.000000422 -0.000001700 12 6 0.000000316 -0.000001346 0.000001495 13 6 -0.000000116 0.000000661 0.000000247 14 6 -0.000000251 0.000001133 -0.000002983 15 6 0.000000220 -0.000001158 -0.000001846 16 6 0.000000016 -0.000000576 -0.000000007 17 6 -0.000000428 0.000002324 0.000000492 18 6 0.000000143 -0.000001509 -0.000001792 19 6 0.000000074 -0.000000158 0.000000014 20 6 -0.000000467 0.000002781 0.000000652 21 6 0.000000102 -0.000001332 0.000004030 22 6 0.000000511 -0.000003117 -0.000002130 23 6 -0.000000260 0.000001534 0.000000317 24 6 0.000000058 -0.000000774 -0.000001488 25 6 -0.000000248 0.000000633 0.000005557 26 6 0.000000310 -0.000001726 -0.000001941 27 6 -0.000000131 0.000000914 -0.000000815 28 6 0.000000178 -0.000001004 -0.000001827 29 6 -0.000000216 0.000001583 -0.000000445 30 6 -0.000000030 0.000000630 -0.000000996 31 6 -0.000000521 0.000001216 -0.000000587 32 1 0.000000168 -0.000001345 -0.000002112 33 1 0.000000298 -0.000001426 0.000001568 34 1 0.000000426 -0.000002508 0.000001066 35 1 -0.000000406 0.000002114 -0.000002649 36 1 -0.000000356 0.000001691 -0.000002972 37 1 -0.000000204 0.000000690 -0.000004311 38 1 -0.000000282 0.000001764 0.000001864 39 1 -0.000000540 0.000003278 0.000000751 40 1 0.000000190 -0.000001142 -0.000000208 41 1 -0.000000673 0.000004092 0.000000898 42 1 0.000000568 -0.000002820 0.000003628 43 1 0.000000687 -0.000004234 -0.000002215 44 1 -0.000000117 0.000001526 0.000006391 45 1 0.000000458 -0.000003034 -0.000002527 46 1 -0.000000287 0.000001645 -0.000000401 47 1 0.000000238 -0.000001823 -0.000002070 48 1 -0.000000505 0.000002880 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001758 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 0.000000066 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 9.55D-12 DEPred=-1.49D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.02524865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32329 0.67671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29788 0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 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0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 0.00000 -0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 -0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.436812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702634 2.596026 2 9 0 -3.549738 -0.996923 1.767330 3 9 0 -6.992071 -0.956237 -1.398025 4 8 0 -0.814857 0.235597 -1.266430 5 7 0 -2.117991 2.018920 0.700409 6 7 0 1.555445 -1.053182 0.250007 7 7 0 -1.848165 2.725554 -0.421934 8 7 0 -3.657551 3.572040 0.623983 9 7 0 8.632061 0.992270 -1.669886 10 6 0 -1.513918 -0.222739 -0.135140 11 6 0 -0.878890 -1.581462 0.288211 12 6 0 -1.366034 0.817227 1.003266 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818771 -2.562056 -0.887488 15 6 0 0.489168 -1.409256 0.897563 16 6 0 -3.943088 -0.804519 0.487834 17 6 0 -3.470894 -0.248765 -1.767166 18 6 0 2.658562 -0.984796 1.075105 19 6 0 -5.286273 -0.986583 0.208985 20 6 0 -4.810133 -0.420907 -2.100104 21 6 0 -3.202407 2.529633 1.300661 22 6 0 2.416981 -1.301276 2.383377 23 6 0 -5.695605 -0.786903 -1.100028 24 6 0 3.953518 -0.574081 0.498795 25 6 0 -2.798458 3.644445 -0.421796 26 6 0 5.151761 -0.726328 1.207613 27 6 0 3.989665 -0.017002 -0.785362 28 6 0 6.357024 -0.323117 0.655852 29 6 0 5.189569 0.387708 -1.348622 30 6 0 6.378882 0.237071 -0.626868 31 6 0 7.624964 0.654458 -1.203877 32 1 0 -1.530683 -1.998299 1.060823 33 1 0 -0.311716 1.081036 1.105862 34 1 0 -1.733446 0.429166 1.952131 35 1 0 -0.159700 -2.178717 -1.667188 36 1 0 -1.814755 -2.714484 -1.309962 37 1 0 -0.436474 -3.527464 -0.547862 38 1 0 -1.011851 1.182594 -1.366729 39 1 0 -2.757873 0.030836 -2.532849 40 1 0 -5.983275 -1.271813 0.986484 41 1 0 -5.164114 -0.275481 -3.113357 42 1 0 -3.611537 2.120415 2.212944 43 1 0 3.101841 -1.308147 3.218277 44 1 0 -2.866357 4.390506 -1.200285 45 1 0 5.152428 -1.174165 2.195085 46 1 0 3.063244 0.096701 -1.335567 47 1 0 7.280164 -0.445764 1.210608 48 1 0 5.209117 0.820711 -2.342266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073546 3.504787 6.083719 2.957508 0.000000 6 N 2.560130 5.326193 8.705483 3.094974 4.809866 7 N 5.960938 4.641666 6.400633 2.825028 1.353436 8 N 7.158804 4.711081 5.976020 4.773512 2.188211 9 N 9.348243 12.812789 15.747510 9.485757 11.056036 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662987 2.939982 6.368960 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117752 6.399135 2.823202 5.019435 15 C 1.745161 4.152020 7.838615 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368676 17 C 6.250861 3.613670 3.610466 2.745883 3.614093 18 C 2.534430 6.246784 9.962524 4.363116 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587293 21 C 5.942304 3.574216 5.813411 4.189624 1.340555 22 C 1.715644 6.006154 10.146345 5.111541 5.867032 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621471 11.115299 5.148689 6.605114 25 C 7.097838 5.186423 6.301244 4.033401 2.089188 26 C 4.705953 8.723680 12.422353 6.530446 7.787358 27 C 4.968841 8.019918 11.038842 4.835149 6.607266 28 C 6.079920 9.991663 13.521005 7.446019 8.792781 29 C 6.287148 9.380930 12.255651 6.006915 7.762720 30 C 6.759633 10.287488 13.446228 7.222114 8.782568 31 C 8.190715 11.680287 14.706792 8.450440 10.020641 32 H 2.775464 2.361882 6.079357 3.304361 4.075890 33 H 3.335186 3.903875 7.419371 2.568207 2.075247 34 H 3.345025 2.316635 6.387176 3.352672 2.059612 35 H 4.387733 4.968391 6.946092 2.533525 5.201978 36 H 4.787808 3.928092 5.468435 3.115231 5.151568 37 H 3.827755 4.632080 7.092942 3.849694 5.928580 38 H 5.213107 4.584047 6.351268 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328316 3.849141 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393324 42 H 5.821952 3.149633 5.825195 4.845616 2.128084 43 H 2.452566 6.815102 11.105005 6.151119 6.682491 44 H 8.044087 6.188549 6.756351 4.634253 3.130033 45 H 4.439710 8.714475 12.666758 7.041165 8.080151 46 H 4.897775 7.386171 10.110487 3.881204 5.889425 47 H 6.780733 10.858200 14.517653 8.492899 9.729353 48 H 7.108159 9.844293 12.366006 6.147198 8.023720 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695644 12.765250 0.000000 10 C 3.202962 2.981007 4.424000 10.333082 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549770 2.430094 3.603318 10.350763 1.548989 13 C 4.651895 3.361869 4.203079 11.779292 1.536036 14 C 3.034386 5.406959 6.926062 10.127369 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204497 4.387976 12.884820 2.574380 17 C 5.475414 3.645473 4.511206 12.166805 2.548321 18 C 1.379249 6.026476 7.801381 6.864871 4.410784 19 C 6.842166 5.098883 4.858600 14.183302 3.864265 20 C 6.814938 4.635701 4.969176 13.523119 3.842575 21 C 6.047941 2.199929 1.323503 12.298060 3.533847 22 C 2.314101 6.502046 7.984023 7.766371 4.791465 23 C 7.380463 5.253566 5.111385 14.448952 4.328487 24 C 2.458086 6.737570 8.668008 5.389378 5.515267 25 C 6.440146 1.321899 1.355336 11.800361 4.085012 26 C 3.735951 7.973072 9.819398 4.831777 6.818201 27 C 2.840965 6.460182 8.564309 4.832479 5.545678 28 C 4.873691 8.819361 10.745463 3.509287 7.911224 29 C 4.223581 7.473552 9.607428 3.509909 6.839731 30 C 5.069438 8.597607 10.649725 2.595193 7.921459 31 C 6.470616 9.728363 11.796123 1.159968 9.242880 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962037 2.720161 4.199038 9.365031 2.164534 34 H 3.988908 3.304957 3.917118 10.994537 2.197698 35 H 2.807880 5.334177 7.110248 9.346134 2.829652 36 H 4.068375 5.512143 6.830550 11.090786 2.771191 37 H 3.275120 6.411627 7.883623 10.194374 3.500348 38 H 3.768758 1.993184 4.083150 9.650553 1.934901 39 H 5.246342 3.541897 4.828574 11.462969 2.713067 40 H 7.577763 5.921293 5.385471 15.026324 4.725859 41 H 7.554436 5.219720 5.571432 13.929294 4.711314 42 H 6.373581 3.227732 2.152703 12.893982 3.924777 43 H 3.356631 7.350132 8.731321 7.731066 5.807646 44 H 7.161663 2.101098 2.150310 11.999256 4.923988 45 H 4.090996 8.429999 10.129686 5.633763 7.125681 46 H 2.471787 5.645134 7.815812 5.650268 4.742729 47 H 5.836447 9.800452 11.667069 3.491821 8.899251 48 H 4.855993 7.557865 9.746089 3.492574 7.152579 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627520 4.912190 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862401 5.831682 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829586 2.528447 3.456225 6.032828 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075360 5.073683 2.792551 5.194213 6.529097 24 C 4.940782 5.521581 7.020510 5.352436 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159976 6.701192 8.326040 6.588369 4.722531 27 C 5.225219 5.707770 7.007959 5.441396 4.126026 28 C 7.353709 7.814518 9.423603 7.673772 5.972425 29 C 6.586580 6.977950 8.276333 6.709240 5.510735 30 C 7.537883 7.935845 9.402857 7.727176 6.302620 31 C 8.918587 9.259375 10.704540 9.041169 7.719751 32 H 1.093397 2.820923 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780126 3.754699 39 H 3.753461 3.880687 2.130287 3.631861 4.938104 40 H 5.161222 5.067867 3.424289 5.643455 6.474512 41 H 5.624891 5.706663 3.422489 5.391189 7.023711 42 H 4.987570 2.864246 3.752464 6.271981 5.568176 43 H 4.950375 5.420830 7.181151 5.813845 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021236 45 H 6.338679 6.919279 8.607020 6.861757 4.846114 46 H 4.581845 5.060415 6.146643 4.726500 3.725674 47 H 8.289197 8.740417 10.415000 8.629800 6.866145 48 H 7.053628 7.377344 8.512018 7.063634 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147667 6.837620 4.230607 4.780760 22 C 6.655098 7.280237 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253534 9.142172 25 C 4.683042 4.173640 7.310926 5.294670 4.836387 26 C 9.123622 9.133869 2.510061 10.488925 10.501124 27 C 8.072780 7.528452 2.483908 9.379331 8.906634 28 C 10.312724 10.122475 3.780504 11.670743 11.502619 29 C 9.391453 8.693900 3.763538 10.679798 10.060448 30 C 10.434105 9.927457 4.269714 11.758904 11.304752 31 C 11.781780 11.146801 5.704916 13.091572 12.513643 32 H 2.751931 3.850040 4.310123 3.981665 4.820209 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160707 4.696616 4.203033 5.158414 35 H 4.565804 3.833891 4.109527 5.587751 4.990375 36 H 3.377845 3.005262 5.356391 4.164646 3.854492 37 H 4.558885 4.630796 4.321855 5.527155 5.584715 38 H 3.997521 2.873331 4.912440 5.045680 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411916 4.634012 7.088804 4.058821 5.147556 43 H 7.572317 8.317318 2.212293 8.917382 9.574534 44 H 5.567530 4.712712 8.037164 6.062601 5.266653 45 H 9.261736 9.535065 2.740362 10.627618 10.875139 46 H 7.295593 6.557483 2.672965 8.559999 7.927326 47 H 11.252222 11.157562 4.654903 12.617888 12.535419 48 H 9.716671 8.764537 4.630725 10.951183 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793616 8.843797 0.000000 24 C 7.841128 2.537993 9.783001 0.000000 25 C 2.091132 7.715566 5.337631 8.014526 0.000000 26 C 8.966720 3.031832 11.090276 1.400496 9.217625 27 C 7.909661 3.763456 9.720917 1.400251 7.721204 28 C 9.996833 4.411924 12.188686 2.421671 10.036220 29 C 9.057141 4.946486 10.951188 2.421943 8.676054 30 C 10.038541 5.208142 12.127063 2.794186 9.791620 31 C 11.270357 6.619394 13.398727 4.229411 10.871954 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239209 3.840995 6.110762 4.615210 3.884416 34 H 2.644659 4.517350 5.147155 5.954851 4.136157 35 H 6.343087 4.880191 5.736294 4.917814 6.513314 36 H 6.020107 5.791847 4.338276 6.412948 6.495574 37 H 6.910561 4.657283 5.956007 5.393514 7.551896 38 H 3.705134 5.655952 5.087986 5.587573 3.185211 39 H 4.597542 7.261055 3.369265 7.389152 4.185255 40 H 4.720479 8.515660 2.161347 9.973190 6.024608 41 H 5.585741 9.420156 2.144185 9.811626 5.310993 42 H 1.080328 6.933978 4.875615 8.211496 3.150494 43 H 7.625573 1.079879 9.813996 2.942752 8.520083 44 H 3.135364 8.552934 5.900870 8.604922 1.080400 45 H 9.182667 2.744864 11.344054 2.162148 9.658346 46 H 7.219920 4.025238 8.806457 2.146489 6.912381 47 H 10.897036 5.075218 13.184309 3.404368 10.998781 48 H 9.324434 5.884773 11.092364 3.404938 8.705339 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755563 4.825381 6.829806 6.063772 6.962667 34 H 7.021079 6.359791 8.228121 7.669735 8.514576 35 H 6.211725 4.761077 7.162922 5.941607 7.047790 36 H 7.669635 6.422064 8.738480 7.660655 8.735788 37 H 6.492798 5.654242 7.607127 6.900880 7.786337 38 H 6.947038 5.176117 7.788345 6.252182 7.487613 39 H 8.782179 6.970314 9.663045 8.043108 9.335716 40 H 11.150581 10.206542 12.381127 11.534260 12.557968 41 H 11.193360 9.448705 12.122121 10.523918 11.818887 42 H 9.268766 8.446103 10.381117 9.651243 10.555566 43 H 2.929752 4.299350 4.258229 5.300103 5.283165 44 H 9.811737 8.161086 10.523033 8.996796 10.151565 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276941 3.312131 0.000000 34 H 9.878815 2.593863 1.778320 0.000000 35 H 8.297140 3.058463 4.282395 4.730455 0.000000 36 H 10.023439 2.492838 4.743554 4.531048 1.775913 37 H 9.105252 2.474573 4.897820 4.856648 1.774434 38 H 8.654480 4.034882 2.571811 3.478963 3.480639 39 H 10.486104 4.305562 4.508528 4.617702 3.518806 40 H 13.917340 4.512081 6.141394 4.678338 6.463627 41 H 12.964236 5.796007 6.571736 6.158342 5.545978 42 H 11.835652 4.756168 3.632458 2.540781 6.741894 43 H 6.623134 5.156666 4.671495 5.291634 5.938292 44 H 11.136691 6.907493 4.774631 5.187816 7.120301 45 H 4.583693 6.828595 6.010757 7.074246 6.644168 46 H 4.597578 5.588907 4.280169 5.824752 3.959150 47 H 2.675653 8.947839 7.744594 9.086283 8.163113 48 H 2.675796 8.059326 6.514365 8.172781 6.186800 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815210 0.000000 39 H 3.149874 4.689410 2.394781 0.000000 40 H 4.973079 6.181357 6.023020 4.948314 0.000000 41 H 4.518758 6.285518 4.734763 2.494156 4.297952 42 H 6.246242 7.042841 4.522381 5.255248 4.317008 43 H 6.830494 5.623953 6.644437 8.318929 9.355296 44 H 7.183229 8.308083 3.709123 4.560068 6.823415 45 H 7.949816 6.655644 7.499277 9.293990 11.201523 46 H 5.630124 5.099322 4.217409 5.943335 9.439505 47 H 9.706591 8.493268 8.834689 10.723937 13.291027 48 H 7.930828 7.348416 6.307383 8.008318 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463365 7.604945 0.000000 44 H 5.541747 4.166382 9.360434 0.000000 45 H 11.636933 9.362780 2.295599 10.334167 0.000000 46 H 8.425466 7.825602 4.765771 7.322242 4.294798 47 H 13.175194 11.234728 4.715169 11.495817 2.455000 48 H 10.459452 10.012148 6.316034 8.902855 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0274175239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852974248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3027. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2325 1715. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000580 -0.000003386 -0.000002210 2 9 0.000000381 -0.000002213 -0.000000355 3 9 -0.000000312 0.000001939 0.000000415 4 8 -0.000000276 0.000001651 0.000000637 5 7 0.000000172 -0.000000816 0.000003118 6 7 -0.000000029 -0.000000371 -0.000001626 7 7 -0.000000039 0.000000538 0.000004104 8 7 0.000000181 -0.000000675 0.000005588 9 7 -0.000000325 0.000001882 -0.000000498 10 6 -0.000000035 0.000000175 0.000000115 11 6 -0.000000014 -0.000000342 -0.000001731 12 6 0.000000254 -0.000001292 0.000001483 13 6 -0.000000103 0.000000632 0.000000273 14 6 -0.000000251 0.000001137 -0.000002975 15 6 0.000000192 -0.000001201 -0.000001838 16 6 0.000000104 -0.000000541 -0.000000175 17 6 -0.000000359 0.000002314 0.000000591 18 6 0.000000255 -0.000001505 -0.000001683 19 6 0.000000024 -0.000000170 0.000000009 20 6 -0.000000460 0.000002791 0.000000615 21 6 0.000000418 -0.000001724 0.000004077 22 6 0.000000452 -0.000003156 -0.000002053 23 6 -0.000000285 0.000001507 0.000000376 24 6 0.000000123 -0.000000766 -0.000001491 25 6 0.000000085 0.000000543 0.000005266 26 6 0.000000242 -0.000001704 -0.000001917 27 6 -0.000000172 0.000000847 -0.000000777 28 6 0.000000155 -0.000001015 -0.000001707 29 6 -0.000000249 0.000001567 -0.000000543 30 6 -0.000000106 0.000000599 -0.000000966 31 6 -0.000000262 0.000001327 -0.000000712 32 1 0.000000186 -0.000001351 -0.000002118 33 1 0.000000261 -0.000001439 0.000001570 34 1 0.000000459 -0.000002496 0.000001043 35 1 -0.000000413 0.000002108 -0.000002647 36 1 -0.000000339 0.000001693 -0.000002966 37 1 -0.000000198 0.000000677 -0.000004312 38 1 -0.000000241 0.000001716 0.000001847 39 1 -0.000000563 0.000003281 0.000000754 40 1 0.000000192 -0.000001145 -0.000000210 41 1 -0.000000680 0.000004094 0.000000885 42 1 0.000000550 -0.000002778 0.000003601 43 1 0.000000662 -0.000004236 -0.000002247 44 1 -0.000000155 0.000001601 0.000006366 45 1 0.000000460 -0.000002964 -0.000002528 46 1 -0.000000294 0.000001603 -0.000000436 47 1 0.000000259 -0.000001768 -0.000002045 48 1 -0.000000488 0.000002832 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 1.59D-11 DEPred=-2.44D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.94192700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 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2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 -0.00000 -0.00000 -0.75684 D7 1.35651 0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.930412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702632 2.596024 2 9 0 -3.549741 -0.996928 1.767326 3 9 0 -6.992068 -0.956241 -1.398035 4 8 0 -0.814857 0.235604 -1.266426 5 7 0 -2.117995 2.018920 0.700418 6 7 0 1.555446 -1.053180 0.250006 7 7 0 -1.848170 2.725557 -0.421922 8 7 0 -3.657554 3.572041 0.623999 9 7 0 8.632064 0.992256 -1.669894 10 6 0 -1.513919 -0.222736 -0.135139 11 6 0 -0.878889 -1.581460 0.288208 12 6 0 -1.366037 0.817226 1.003271 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818770 -2.562050 -0.887493 15 6 0 0.489168 -1.409254 0.897561 16 6 0 -3.943089 -0.804522 0.487829 17 6 0 -3.470892 -0.248761 -1.767168 18 6 0 2.658562 -0.984794 1.075104 19 6 0 -5.286273 -0.986587 0.208978 20 6 0 -4.810130 -0.420904 -2.100109 21 6 0 -3.202410 2.529631 1.300673 22 6 0 2.416980 -1.301274 2.383376 23 6 0 -5.695604 -0.786905 -1.100035 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798462 3.644449 -0.421780 26 6 0 5.151759 -0.726304 1.207623 27 6 0 3.989669 -0.017029 -0.785375 28 6 0 6.357022 -0.323096 0.655859 29 6 0 5.189574 0.387677 -1.348637 30 6 0 6.378884 0.237065 -0.626872 31 6 0 7.624966 0.654448 -1.203884 32 1 0 -1.530683 -1.998298 1.060820 33 1 0 -0.311720 1.081036 1.105869 34 1 0 -1.733449 0.429161 1.952135 35 1 0 -0.159700 -2.178708 -1.667192 36 1 0 -1.814754 -2.714480 -1.309966 37 1 0 -0.436471 -3.527459 -0.547869 38 1 0 -1.011852 1.182602 -1.366722 39 1 0 -2.757871 0.030844 -2.532849 40 1 0 -5.983275 -1.271821 0.986475 41 1 0 -5.164109 -0.275477 -3.113362 42 1 0 -3.611539 2.120409 2.212954 43 1 0 3.101840 -1.308145 3.218277 44 1 0 -2.866360 4.390514 -1.200267 45 1 0 5.152423 -1.174118 2.195104 46 1 0 3.063251 0.096656 -1.335587 47 1 0 7.280160 -0.445725 1.210624 48 1 0 5.209124 0.820660 -2.342290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073542 3.504786 6.083722 2.957509 0.000000 6 N 2.560130 5.326195 8.705482 3.094974 4.809869 7 N 5.960934 4.641664 6.400635 2.825029 1.353436 8 N 7.158799 4.711082 5.976031 4.773515 2.188211 9 N 9.348244 12.812794 15.747509 9.485758 11.056047 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372226 2.392219 3.829887 12 C 3.662983 2.939982 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117751 6.399132 2.823203 5.019435 15 C 1.745161 4.152022 7.838614 3.014777 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246786 9.962524 4.363115 5.654926 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108215 2.353794 4.133793 4.587296 21 C 5.942299 3.574216 5.813418 4.189626 1.340555 22 C 1.715644 6.006155 10.146344 5.111538 5.867030 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621474 11.115299 5.148688 6.605118 25 C 7.097833 5.186423 6.301250 4.033402 2.089188 26 C 4.705954 8.723680 12.422353 6.530443 7.787351 27 C 4.968842 8.019924 11.038842 4.835153 6.607287 28 C 6.079921 9.991664 13.521004 7.446017 8.792777 29 C 6.287150 9.380936 12.255650 6.006918 7.762740 30 C 6.759634 10.287493 13.446227 7.222114 8.782577 31 C 8.190716 11.680291 14.706791 8.450441 10.020651 32 H 2.775465 2.361882 6.079357 3.304361 4.075888 33 H 3.335181 3.903875 7.419372 2.568206 2.075246 34 H 3.345021 2.316635 6.387178 3.352672 2.059612 35 H 4.387735 4.968390 6.946087 2.533525 5.201979 36 H 4.787808 3.928090 5.468432 3.115235 5.151569 37 H 3.827756 4.632080 7.092940 3.849694 5.928580 38 H 5.213103 4.584047 6.351269 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849143 40 H 6.948558 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393327 42 H 5.821947 3.149634 5.825203 4.845618 2.128084 43 H 2.452566 6.815104 11.105005 6.151116 6.682488 44 H 8.044082 6.188549 6.756357 4.634254 3.130033 45 H 4.439710 8.714474 12.666759 7.041160 8.080134 46 H 4.897777 7.386180 10.110486 3.881212 5.889459 47 H 6.780733 10.858199 14.517652 8.492896 9.729342 48 H 7.108160 9.844302 12.366005 6.147204 8.023751 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612381 10.695656 12.765263 0.000000 10 C 3.202963 2.981006 4.424002 10.333085 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350771 1.548989 13 C 4.651896 3.361869 4.203084 11.779294 1.536036 14 C 3.034385 5.406960 6.926065 10.127364 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204497 4.387980 12.884822 2.574380 17 C 5.475413 3.645474 4.511214 12.166804 2.548321 18 C 1.379250 6.026477 7.801382 6.864872 4.410784 19 C 6.842166 5.098883 4.858607 14.183303 3.864265 20 C 6.814937 4.635703 4.969186 13.523117 3.842575 21 C 6.047944 2.199929 1.323503 12.298071 3.533848 22 C 2.314101 6.502043 7.984019 7.766373 4.791464 23 C 7.380462 5.253568 5.111394 14.448952 4.328487 24 C 2.458086 6.737575 8.668012 5.389379 5.515268 25 C 6.440149 1.321899 1.355337 11.800374 4.085013 26 C 3.735953 7.973064 9.819387 4.831777 6.818200 27 C 2.840962 6.460204 8.564332 4.832479 5.545683 28 C 4.873692 8.819357 10.745456 3.509287 7.911223 29 C 4.223578 7.473574 9.607452 3.509909 6.839736 30 C 5.069438 8.597616 10.649734 2.595193 7.921461 31 C 6.470616 9.728374 11.796133 1.159968 9.242883 32 H 3.327891 4.961263 5.978551 10.939910 2.140846 33 H 2.962041 2.720161 4.199037 9.365042 2.164533 34 H 3.988911 3.304957 3.917118 10.994545 2.197698 35 H 2.807880 5.334178 7.110250 9.346129 2.829651 36 H 4.068375 5.512145 6.830554 11.090782 2.771192 37 H 3.275117 6.411627 7.883625 10.194365 3.500348 38 H 3.768759 1.993185 4.083152 9.650557 1.934901 39 H 5.246341 3.541899 4.828582 11.462967 2.713067 40 H 7.577764 5.921293 5.385477 15.026326 4.725859 41 H 7.554435 5.219723 5.571442 13.929291 4.711314 42 H 6.373584 3.227732 2.152703 12.893993 3.924778 43 H 3.356631 7.350129 8.731317 7.731070 5.807645 44 H 7.161666 2.101098 2.150310 11.999269 4.923989 45 H 4.091000 8.429982 10.129664 5.633763 7.125677 46 H 2.471782 5.645171 7.815849 5.650269 4.742739 47 H 5.836450 9.800440 11.667054 3.491821 8.899248 48 H 4.855990 7.557899 9.746125 3.492575 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839503 4.492046 17 C 3.566390 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410196 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831682 20 C 4.744007 4.798511 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456229 6.032829 5.413415 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194210 6.529097 24 C 4.940782 5.521585 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159978 6.701187 8.326039 6.588375 4.722533 27 C 5.225217 5.707786 7.007962 5.441383 4.126024 28 C 7.353711 7.814516 9.423602 7.673776 5.972426 29 C 6.586578 6.977966 8.276336 6.709228 5.510733 30 C 7.537883 7.935852 9.402858 7.727172 6.302620 31 C 8.918586 9.259383 10.704541 9.041164 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863496 4.224626 3.071144 35 H 2.167379 4.190733 3.542104 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753460 3.880689 2.130288 3.631860 4.938103 40 H 5.161221 5.067868 3.424289 5.643453 6.474513 41 H 5.624889 5.706664 3.422490 5.391186 7.023710 42 H 4.987570 2.864245 3.752468 6.271982 5.568176 43 H 4.950374 5.420828 7.181150 5.813846 3.495997 44 H 6.467617 4.458131 4.880598 7.254557 7.021236 45 H 6.338684 6.919266 8.607018 6.861772 4.846118 46 H 4.581840 5.060442 6.146649 4.726478 3.725671 47 H 8.289200 8.740410 10.414998 8.629808 6.866147 48 H 7.053624 7.377366 8.512022 7.063616 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796356 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147673 6.837621 4.230612 4.780767 22 C 6.655099 7.280236 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899977 7.769317 1.475714 9.253535 9.142171 25 C 4.683044 4.173645 7.310927 5.294673 4.836393 26 C 9.123622 9.133867 2.510062 10.488925 10.501123 27 C 8.072784 7.528452 2.483908 9.379333 8.906633 28 C 10.312724 10.122474 3.780505 11.670743 11.502617 29 C 9.391457 8.693899 3.763538 10.679801 10.060447 30 C 10.434107 9.927456 4.269714 11.758906 11.304750 31 C 11.781782 11.146800 5.704916 13.091573 12.513641 32 H 2.751931 3.850040 4.310124 3.981665 4.820209 33 H 4.138133 4.472479 3.618173 5.461288 5.724492 34 H 2.923811 4.160709 4.696617 4.203034 5.158416 35 H 4.565801 3.833887 4.109528 5.587748 4.990370 36 H 3.377842 3.005261 5.356391 4.164643 3.854490 37 H 4.558885 4.630795 4.321853 5.527154 5.584713 38 H 3.997521 2.873332 4.912439 5.045681 4.187602 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411921 4.634018 7.088805 4.058828 5.147563 43 H 7.572318 8.317317 2.212293 8.917383 9.574533 44 H 5.567531 4.712717 8.037164 6.062604 5.266659 45 H 9.261735 9.535064 2.740363 10.627617 10.875139 46 H 7.295599 6.557484 2.672965 8.560003 7.927326 47 H 11.252221 11.157560 4.654904 12.617887 12.535417 48 H 9.716676 8.764537 4.630725 10.951186 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793623 8.843797 0.000000 24 C 7.841132 2.537994 9.783001 0.000000 25 C 2.091132 7.715562 5.337636 8.014529 0.000000 26 C 8.966711 3.031831 11.090276 1.400496 9.217615 27 C 7.909683 3.763459 9.720917 1.400251 7.721227 28 C 9.996828 4.411924 12.188686 2.421671 10.036214 29 C 9.057163 4.946489 10.951188 2.421943 8.676078 30 C 10.038550 5.208144 12.127062 2.794186 9.791629 31 C 11.270368 6.619396 13.398726 4.229411 10.871965 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239208 3.840993 6.110763 4.615215 3.884415 34 H 2.644659 4.517349 5.147157 5.954855 4.136157 35 H 6.343088 4.880193 5.736289 4.917813 6.513315 36 H 6.020110 5.791848 4.338273 6.412946 6.495577 37 H 6.910562 4.657283 5.956005 5.393510 7.551898 38 H 3.705135 5.655949 5.087987 5.587574 3.185213 39 H 4.597548 7.261053 3.369265 7.389150 4.185260 40 H 4.720484 8.515662 2.161347 9.973191 6.024610 41 H 5.585749 9.420154 2.144185 9.811624 5.311000 42 H 1.080328 6.933975 4.875623 8.211500 3.150495 43 H 7.625569 1.079879 9.813996 2.942753 8.520079 44 H 3.135364 8.552931 5.900875 8.604926 1.080400 45 H 9.182647 2.744861 11.344054 2.162149 9.658325 46 H 7.219955 4.025241 8.806458 2.146489 6.912420 47 H 10.897024 5.075217 13.184308 3.404368 10.998767 48 H 9.324466 5.884776 11.092364 3.404938 8.705376 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527298 8.390852 33 H 5.755556 4.825401 6.829803 6.063792 6.962676 34 H 7.021075 6.359806 8.228119 7.669750 8.514583 35 H 6.211734 4.761063 7.162927 5.941594 7.047787 36 H 7.669641 6.422053 8.738484 7.660645 8.735784 37 H 6.492806 5.654223 7.607131 6.900862 7.786330 38 H 6.947033 5.176127 7.788341 6.252192 7.487616 39 H 8.782178 6.970313 9.663043 8.043107 9.335714 40 H 11.150582 10.206546 12.381127 11.534263 12.557970 41 H 11.193359 9.448703 12.122118 10.523914 11.818884 42 H 9.268757 8.446123 10.381111 9.651263 10.555575 43 H 2.929751 4.299355 4.258230 5.300108 5.283168 44 H 9.811727 8.161110 10.523027 8.996821 10.151574 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276951 3.312129 0.000000 34 H 9.878823 2.593861 1.778320 0.000000 35 H 8.297135 3.058463 4.282396 4.730455 0.000000 36 H 10.023434 2.492837 4.743555 4.531047 1.775912 37 H 9.105244 2.474573 4.897820 4.856647 1.774434 38 H 8.654483 4.034882 2.571810 3.478964 3.480640 39 H 10.486102 4.305562 4.508529 4.617703 3.518803 40 H 13.917342 4.512081 6.141395 4.678339 6.463623 41 H 12.964232 5.796007 6.571736 6.158344 5.545972 42 H 11.835661 4.756168 3.632457 2.540781 6.741895 43 H 6.623138 5.156665 4.671492 5.291632 5.938294 44 H 11.136702 6.907493 4.774630 5.187816 7.120303 45 H 4.583693 6.828600 6.010741 7.074234 6.644185 46 H 4.597578 5.588902 4.280204 5.824776 3.959123 47 H 2.675653 8.947842 7.744586 9.086276 8.163123 48 H 2.675796 8.059322 6.514393 8.172801 6.186779 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149875 4.689409 2.394783 0.000000 40 H 4.973075 6.181355 6.023021 4.948314 0.000000 41 H 4.518756 6.285516 4.734764 2.494155 4.297952 42 H 6.246243 7.042842 4.522382 5.255253 4.317014 43 H 6.830494 5.623953 6.644433 8.318927 9.355296 44 H 7.183233 8.308085 3.709125 4.560073 6.823417 45 H 7.949829 6.655663 7.499268 9.293989 11.201523 46 H 5.630104 5.099290 4.217429 5.943335 9.439510 47 H 9.706600 8.493278 8.834682 10.723934 13.291027 48 H 7.930811 7.348389 6.307398 8.008316 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043210 0.000000 43 H 10.463363 7.604940 0.000000 44 H 5.541755 4.166383 9.360430 0.000000 45 H 11.636933 9.362760 2.295591 10.334145 0.000000 46 H 8.425463 7.825634 4.765777 7.322283 4.294798 47 H 13.175191 11.234715 4.715167 11.495802 2.454999 48 H 10.459447 10.012178 6.316040 8.902894 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627301 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 3103.0271400904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850200067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3198. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003392 -0.000002262 2 9 0.000000348 -0.000002200 -0.000000430 3 9 -0.000000314 0.000001944 0.000000430 4 8 -0.000000236 0.000001567 0.000000547 5 7 0.000000307 -0.000001031 0.000003216 6 7 0.000000196 -0.000000420 -0.000001460 7 7 0.000000063 0.000000607 0.000003840 8 7 0.000000332 -0.000000891 0.000005329 9 7 -0.000000415 0.000001894 -0.000000471 10 6 0.000000012 0.000000161 0.000000206 11 6 0.000000081 -0.000000435 -0.000001704 12 6 0.000000252 -0.000001275 0.000001446 13 6 -0.000000102 0.000000680 0.000000090 14 6 -0.000000252 0.000001095 -0.000003032 15 6 0.000000144 -0.000001172 -0.000001729 16 6 0.000000025 -0.000000603 0.000000161 17 6 -0.000000420 0.000002338 0.000000508 18 6 0.000000140 -0.000001457 -0.000001843 19 6 0.000000069 -0.000000149 0.000000025 20 6 -0.000000490 0.000002763 0.000000661 21 6 0.000000232 -0.000001372 0.000004035 22 6 0.000000579 -0.000003112 -0.000002154 23 6 -0.000000221 0.000001551 0.000000261 24 6 0.000000092 -0.000000791 -0.000001473 25 6 -0.000000169 0.000000647 0.000005669 26 6 0.000000217 -0.000001741 -0.000002003 27 6 -0.000000173 0.000000922 -0.000000760 28 6 0.000000110 -0.000001158 -0.000001538 29 6 -0.000000468 0.000001597 -0.000000517 30 6 -0.000000221 0.000000612 -0.000000968 31 6 0.000000059 0.000001375 -0.000000828 32 1 0.000000194 -0.000001355 -0.000002107 33 1 0.000000302 -0.000001443 0.000001571 34 1 0.000000417 -0.000002494 0.000001052 35 1 -0.000000406 0.000002118 -0.000002638 36 1 -0.000000360 0.000001696 -0.000002971 37 1 -0.000000211 0.000000693 -0.000004312 38 1 -0.000000299 0.000001789 0.000001863 39 1 -0.000000517 0.000003283 0.000000760 40 1 0.000000187 -0.000001145 -0.000000203 41 1 -0.000000680 0.000004089 0.000000902 42 1 0.000000535 -0.000002780 0.000003664 43 1 0.000000705 -0.000004238 -0.000002231 44 1 -0.000000123 0.000001532 0.000006381 45 1 0.000000468 -0.000003044 -0.000002534 46 1 -0.000000248 0.000001648 -0.000000395 47 1 0.000000302 -0.000001818 -0.000002075 48 1 -0.000000471 0.000002915 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001759 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 0.000000084 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 6.82D-12 DEPred=-2.93D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.80059792D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13498 0.86502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 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0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.937245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702633 2.596026 2 9 0 -3.549739 -0.996923 1.767329 3 9 0 -6.992070 -0.956238 -1.398027 4 8 0 -0.814857 0.235599 -1.266429 5 7 0 -2.117992 2.018920 0.700410 6 7 0 1.555445 -1.053181 0.250007 7 7 0 -1.848167 2.725554 -0.421932 8 7 0 -3.657552 3.572040 0.623986 9 7 0 8.632062 0.992267 -1.669888 10 6 0 -1.513918 -0.222738 -0.135140 11 6 0 -0.878890 -1.581462 0.288211 12 6 0 -1.366035 0.817227 1.003267 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818771 -2.562055 -0.887488 15 6 0 0.489168 -1.409255 0.897563 16 6 0 -3.943088 -0.804520 0.487833 17 6 0 -3.470893 -0.248765 -1.767166 18 6 0 2.658562 -0.984795 1.075105 19 6 0 -5.286273 -0.986584 0.208984 20 6 0 -4.810132 -0.420907 -2.100106 21 6 0 -3.202408 2.529633 1.300663 22 6 0 2.416981 -1.301276 2.383377 23 6 0 -5.695605 -0.786904 -1.100029 24 6 0 3.953518 -0.574081 0.498795 25 6 0 -2.798459 3.644445 -0.421793 26 6 0 5.151761 -0.726325 1.207615 27 6 0 3.989666 -0.017006 -0.785364 28 6 0 6.357024 -0.323114 0.655852 29 6 0 5.189569 0.387704 -1.348624 30 6 0 6.378882 0.237070 -0.626869 31 6 0 7.624964 0.654456 -1.203879 32 1 0 -1.530683 -1.998298 1.060823 33 1 0 -0.311717 1.081037 1.105864 34 1 0 -1.733447 0.429165 1.952132 35 1 0 -0.159700 -2.178715 -1.667189 36 1 0 -1.814755 -2.714483 -1.309962 37 1 0 -0.436474 -3.527463 -0.547863 38 1 0 -1.011851 1.182596 -1.366728 39 1 0 -2.757873 0.030837 -2.532850 40 1 0 -5.983275 -1.271815 0.986481 41 1 0 -5.164112 -0.275481 -3.113358 42 1 0 -3.611537 2.120414 2.212946 43 1 0 3.101841 -1.308146 3.218277 44 1 0 -2.866358 4.390507 -1.200282 45 1 0 5.152427 -1.174159 2.195087 46 1 0 3.063245 0.096695 -1.335569 47 1 0 7.280164 -0.445760 1.210610 48 1 0 5.209118 0.820704 -2.342270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073546 3.504786 6.083720 2.957508 0.000000 6 N 2.560130 5.326193 8.705483 3.094974 4.809866 7 N 5.960938 4.641665 6.400633 2.825028 1.353436 8 N 7.158803 4.711081 5.976023 4.773513 2.188211 9 N 9.348243 12.812790 15.747510 9.485757 11.056039 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662986 2.939982 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117751 6.399134 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246784 9.962524 4.363116 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133793 4.587294 21 C 5.942303 3.574216 5.813413 4.189625 1.340555 22 C 1.715644 6.006154 10.146345 5.111540 5.867032 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621472 11.115299 5.148688 6.605115 25 C 7.097837 5.186422 6.301246 4.033401 2.089188 26 C 4.705954 8.723680 12.422353 6.530445 7.787358 27 C 4.968841 8.019919 11.038842 4.835149 6.607269 28 C 6.079921 9.991663 13.521005 7.446019 8.792782 29 C 6.287149 9.380931 12.255650 6.006915 7.762723 30 C 6.759633 10.287489 13.446228 7.222113 8.782570 31 C 8.190716 11.680288 14.706792 8.450440 10.020643 32 H 2.775464 2.361882 6.079357 3.304361 4.075889 33 H 3.335185 3.903875 7.419371 2.568207 2.075247 34 H 3.345024 2.316635 6.387177 3.352672 2.059612 35 H 4.387733 4.968391 6.946091 2.533525 5.201978 36 H 4.787808 3.928091 5.468434 3.115233 5.151569 37 H 3.827754 4.632080 7.092942 3.849694 5.928580 38 H 5.213106 4.584047 6.351268 0.972456 2.489186 39 H 6.457839 4.491645 4.493391 2.328317 3.849142 40 H 6.948557 2.570483 2.608283 5.836133 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393325 42 H 5.821952 3.149633 5.825197 4.845617 2.128084 43 H 2.452566 6.815103 11.105006 6.151118 6.682491 44 H 8.044086 6.188549 6.756352 4.634253 3.130033 45 H 4.439710 8.714475 12.666759 7.041164 8.080150 46 H 4.897775 7.386172 10.110486 3.881205 5.889430 47 H 6.780733 10.858200 14.517653 8.492899 9.729352 48 H 7.108159 9.844294 12.366006 6.147198 8.023725 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695647 12.765254 0.000000 10 C 3.202962 2.981006 4.424000 10.333082 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549771 2.430094 3.603318 10.350765 1.548989 13 C 4.651895 3.361869 4.203080 11.779293 1.536036 14 C 3.034386 5.406959 6.926063 10.127368 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509289 4.204497 4.387977 12.884820 2.574380 17 C 5.475414 3.645473 4.511208 12.166805 2.548321 18 C 1.379249 6.026476 7.801381 6.864872 4.410784 19 C 6.842166 5.098883 4.858602 14.183302 3.864265 20 C 6.814937 4.635701 4.969179 13.523118 3.842575 21 C 6.047942 2.199929 1.323503 12.298062 3.533847 22 C 2.314101 6.502046 7.984022 7.766371 4.791465 23 C 7.380462 5.253567 5.111387 14.448952 4.328487 24 C 2.458086 6.737572 8.668009 5.389379 5.515267 25 C 6.440147 1.321899 1.355336 11.800364 4.085012 26 C 3.735951 7.973072 9.819397 4.831777 6.818201 27 C 2.840965 6.460186 8.564313 4.832479 5.545678 28 C 4.873691 8.819362 10.745463 3.509287 7.911224 29 C 4.223580 7.473556 9.607432 3.509909 6.839732 30 C 5.069438 8.597610 10.649727 2.595193 7.921459 31 C 6.470616 9.728366 11.796125 1.159968 9.242881 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962038 2.720161 4.199037 9.365034 2.164533 34 H 3.988909 3.304957 3.917118 10.994539 2.197698 35 H 2.807880 5.334177 7.110249 9.346133 2.829651 36 H 4.068375 5.512143 6.830551 11.090785 2.771192 37 H 3.275119 6.411627 7.883623 10.194372 3.500348 38 H 3.768758 1.993184 4.083150 9.650553 1.934901 39 H 5.246341 3.541898 4.828577 11.462969 2.713067 40 H 7.577763 5.921293 5.385472 15.026324 4.725859 41 H 7.554436 5.219721 5.571434 13.929293 4.711314 42 H 6.373582 3.227732 2.152703 12.893984 3.924777 43 H 3.356631 7.350132 8.731321 7.731067 5.807646 44 H 7.161664 2.101098 2.150310 11.999260 4.923988 45 H 4.090996 8.429998 10.129684 5.633763 7.125680 46 H 2.471786 5.645139 7.815817 5.650269 4.742730 47 H 5.836448 9.800451 11.667068 3.491821 8.899251 48 H 4.855993 7.557871 9.746094 3.492574 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839504 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448054 4.387811 2.448925 4.862400 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456226 6.032828 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521582 7.020510 5.352435 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159976 6.701192 8.326040 6.588369 4.722531 27 C 5.225219 5.707773 7.007959 5.441394 4.126026 28 C 7.353709 7.814519 9.423603 7.673772 5.972425 29 C 6.586580 6.977953 8.276333 6.709238 5.510735 30 C 7.537883 7.935847 9.402857 7.727175 6.302620 31 C 8.918587 9.259377 10.704540 9.041168 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754699 39 H 3.753460 3.880688 2.130288 3.631861 4.938104 40 H 5.161222 5.067867 3.424289 5.643454 6.474512 41 H 5.624890 5.706663 3.422490 5.391188 7.023711 42 H 4.987570 2.864246 3.752465 6.271981 5.568176 43 H 4.950375 5.420830 7.181151 5.813845 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021236 45 H 6.338679 6.919278 8.607020 6.861759 4.846115 46 H 4.581844 5.060419 6.146644 4.726497 3.725673 47 H 8.289197 8.740416 10.414999 8.629801 6.866145 48 H 7.053627 7.377347 8.512018 7.063631 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147669 6.837620 4.230608 4.780763 22 C 6.655098 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769317 1.475714 9.253534 9.142172 25 C 4.683042 4.173641 7.310927 5.294670 4.836388 26 C 9.123622 9.133868 2.510061 10.488925 10.501124 27 C 8.072781 7.528452 2.483908 9.379331 8.906633 28 C 10.312724 10.122475 3.780504 11.670743 11.502618 29 C 9.391454 8.693899 3.763538 10.679798 10.060448 30 C 10.434105 9.927457 4.269714 11.758904 11.304751 31 C 11.781780 11.146801 5.704916 13.091572 12.513643 32 H 2.751931 3.850040 4.310123 3.981665 4.820209 33 H 4.138132 4.472479 3.618172 5.461287 5.724492 34 H 2.923810 4.160708 4.696616 4.203033 5.158415 35 H 4.565803 3.833889 4.109528 5.587750 4.990373 36 H 3.377844 3.005262 5.356391 4.164645 3.854491 37 H 4.558885 4.630796 4.321854 5.527155 5.584715 38 H 3.997521 2.873332 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634014 7.088805 4.058823 5.147558 43 H 7.572318 8.317318 2.212293 8.917383 9.574534 44 H 5.567530 4.712713 8.037164 6.062601 5.266654 45 H 9.261736 9.535065 2.740362 10.627618 10.875139 46 H 7.295594 6.557483 2.672965 8.560000 7.927326 47 H 11.252222 11.157562 4.654904 12.617888 12.535418 48 H 9.716671 8.764536 4.630725 10.951183 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841129 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337632 8.014527 0.000000 26 C 8.966719 3.031832 11.090276 1.400496 9.217624 27 C 7.909665 3.763457 9.720916 1.400251 7.721207 28 C 9.996833 4.411924 12.188686 2.421671 10.036220 29 C 9.057145 4.946487 10.951188 2.421943 8.676058 30 C 10.038543 5.208143 12.127062 2.794186 9.791622 31 C 11.270360 6.619394 13.398726 4.229411 10.871957 32 H 4.832633 4.221261 4.845960 5.693921 5.970423 33 H 3.239208 3.840995 6.110762 4.615212 3.884416 34 H 2.644659 4.517350 5.147155 5.954852 4.136157 35 H 6.343088 4.880191 5.736292 4.917814 6.513314 36 H 6.020108 5.791847 4.338275 6.412947 6.495575 37 H 6.910561 4.657282 5.956006 5.393513 7.551896 38 H 3.705134 5.655952 5.087987 5.587573 3.185211 39 H 4.597544 7.261055 3.369265 7.389151 4.185256 40 H 4.720480 8.515661 2.161347 9.973190 6.024608 41 H 5.585744 9.420156 2.144185 9.811625 5.310994 42 H 1.080328 6.933977 4.875617 8.211497 3.150495 43 H 7.625572 1.079879 9.813996 2.942752 8.520083 44 H 3.135364 8.552934 5.900871 8.604924 1.080400 45 H 9.182665 2.744864 11.344054 2.162148 9.658344 46 H 7.219925 4.025238 8.806457 2.146489 6.912387 47 H 10.897036 5.075218 13.184309 3.404368 10.998780 48 H 9.324439 5.884774 11.092364 3.404938 8.705345 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755563 4.825384 6.829806 6.063776 6.962669 34 H 7.021079 6.359793 8.228121 7.669737 8.514578 35 H 6.211727 4.761075 7.162922 5.941605 7.047790 36 H 7.669635 6.422062 8.738480 7.660654 8.735787 37 H 6.492799 5.654239 7.607127 6.900877 7.786336 38 H 6.947037 5.176118 7.788344 6.252183 7.487613 39 H 8.782179 6.970313 9.663045 8.043107 9.335716 40 H 11.150582 10.206543 12.381127 11.534260 12.557968 41 H 11.193360 9.448705 12.122120 10.523917 11.818886 42 H 9.268765 8.446106 10.381116 9.651246 10.555568 43 H 2.929753 4.299351 4.258230 5.300104 5.283166 44 H 9.811737 8.161090 10.523034 8.996800 10.151567 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276944 3.312130 0.000000 34 H 9.878817 2.593862 1.778320 0.000000 35 H 8.297139 3.058463 4.282395 4.730455 0.000000 36 H 10.023438 2.492838 4.743554 4.531048 1.775913 37 H 9.105250 2.474573 4.897820 4.856647 1.774434 38 H 8.654481 4.034882 2.571810 3.478964 3.480640 39 H 10.486104 4.305562 4.508528 4.617702 3.518805 40 H 13.917341 4.512081 6.141394 4.678338 6.463626 41 H 12.964235 5.796007 6.571736 6.158343 5.545976 42 H 11.835654 4.756168 3.632458 2.540781 6.741894 43 H 6.623135 5.156665 4.671495 5.291634 5.938292 44 H 11.136694 6.907493 4.774631 5.187816 7.120301 45 H 4.583693 6.828596 6.010756 7.074245 6.644171 46 H 4.597578 5.588906 4.280174 5.824755 3.959146 47 H 2.675653 8.947840 7.744594 9.086283 8.163114 48 H 2.675797 8.059326 6.514370 8.172784 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149875 4.689410 2.394782 0.000000 40 H 4.973078 6.181356 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246242 7.042841 4.522382 5.255250 4.317009 43 H 6.830494 5.623953 6.644436 8.318929 9.355296 44 H 7.183230 8.308083 3.709123 4.560069 6.823415 45 H 7.949817 6.655646 7.499276 9.293990 11.201523 46 H 5.630121 5.099317 4.217412 5.943335 9.439505 47 H 9.706592 8.493269 8.834689 10.723936 13.291027 48 H 7.930826 7.348412 6.307384 8.008317 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463364 7.604944 0.000000 44 H 5.541749 4.166382 9.360434 0.000000 45 H 11.636933 9.362778 2.295599 10.334165 0.000000 46 H 8.425465 7.825607 4.765772 7.322248 4.294798 47 H 13.175193 11.234727 4.715169 11.495817 2.455000 48 H 10.459450 10.012152 6.316035 8.902861 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0273580795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852379833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2093. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2453 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000514 -0.000003372 -0.000002228 2 9 0.000000360 -0.000002213 -0.000000394 3 9 -0.000000326 0.000001931 0.000000412 4 8 -0.000000259 0.000001600 0.000000587 5 7 0.000000233 -0.000000894 0.000003148 6 7 0.000000046 -0.000000400 -0.000001554 7 7 -0.000000049 0.000000544 0.000004047 8 7 0.000000244 -0.000000700 0.000005476 9 7 -0.000000288 0.000001887 -0.000000524 10 6 -0.000000031 0.000000180 0.000000166 11 6 0.000000038 -0.000000387 -0.000001716 12 6 0.000000240 -0.000001260 0.000001471 13 6 -0.000000127 0.000000641 0.000000215 14 6 -0.000000249 0.000001122 -0.000002989 15 6 0.000000175 -0.000001203 -0.000001812 16 6 0.000000104 -0.000000555 -0.000000056 17 6 -0.000000387 0.000002330 0.000000562 18 6 0.000000222 -0.000001459 -0.000001725 19 6 0.000000047 -0.000000176 0.000000016 20 6 -0.000000453 0.000002787 0.000000623 21 6 0.000000368 -0.000001644 0.000004038 22 6 0.000000500 -0.000003153 -0.000002116 23 6 -0.000000252 0.000001522 0.000000347 24 6 0.000000063 -0.000000769 -0.000001492 25 6 0.000000010 0.000000601 0.000005413 26 6 0.000000279 -0.000001646 -0.000001920 27 6 -0.000000146 0.000000830 -0.000000819 28 6 0.000000140 -0.000000949 -0.000001713 29 6 -0.000000228 0.000001483 -0.000000519 30 6 -0.000000085 0.000000613 -0.000000992 31 6 -0.000000367 0.000001288 -0.000000652 32 1 0.000000187 -0.000001350 -0.000002117 33 1 0.000000280 -0.000001448 0.000001572 34 1 0.000000446 -0.000002496 0.000001044 35 1 -0.000000408 0.000002115 -0.000002650 36 1 -0.000000351 0.000001693 -0.000002970 37 1 -0.000000201 0.000000685 -0.000004316 38 1 -0.000000268 0.000001748 0.000001856 39 1 -0.000000546 0.000003296 0.000000757 40 1 0.000000191 -0.000001153 -0.000000208 41 1 -0.000000680 0.000004094 0.000000893 42 1 0.000000535 -0.000002787 0.000003632 43 1 0.000000685 -0.000004239 -0.000002233 44 1 -0.000000140 0.000001580 0.000006384 45 1 0.000000446 -0.000002921 -0.000002478 46 1 -0.000000270 0.000001545 -0.000000450 47 1 0.000000239 -0.000001713 -0.000002025 48 1 -0.000000481 0.000002772 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000091 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.00D-12 DEPred=-2.94D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.40273234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46483 0.53517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 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0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13899 D101 -3.13059 0.00000 -0.00000 0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.979920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702631 2.596025 2 9 0 -3.549740 -0.996927 1.767327 3 9 0 -6.992069 -0.956239 -1.398031 4 8 0 -0.814857 0.235602 -1.266427 5 7 0 -2.117994 2.018920 0.700415 6 7 0 1.555446 -1.053181 0.250006 7 7 0 -1.848168 2.725556 -0.421926 8 7 0 -3.657555 3.572039 0.623992 9 7 0 8.632063 0.992260 -1.669891 10 6 0 -1.513918 -0.222737 -0.135139 11 6 0 -0.878889 -1.581461 0.288209 12 6 0 -1.366036 0.817226 1.003269 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818770 -2.562052 -0.887491 15 6 0 0.489168 -1.409255 0.897562 16 6 0 -3.943089 -0.804522 0.487831 17 6 0 -3.470893 -0.248762 -1.767167 18 6 0 2.658562 -0.984794 1.075104 19 6 0 -5.286273 -0.986586 0.208981 20 6 0 -4.810131 -0.420904 -2.100107 21 6 0 -3.202410 2.529631 1.300667 22 6 0 2.416981 -1.301273 2.383377 23 6 0 -5.695604 -0.786904 -1.100032 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798461 3.644447 -0.421786 26 6 0 5.151760 -0.726313 1.207619 27 6 0 3.989668 -0.017019 -0.785370 28 6 0 6.357023 -0.323104 0.655856 29 6 0 5.189572 0.387689 -1.348631 30 6 0 6.378884 0.237066 -0.626871 31 6 0 7.624966 0.654451 -1.203882 32 1 0 -1.530683 -1.998298 1.060821 33 1 0 -0.311719 1.081036 1.105867 34 1 0 -1.733449 0.429163 1.952134 35 1 0 -0.159699 -2.178711 -1.667191 36 1 0 -1.814754 -2.714481 -1.309965 37 1 0 -0.436472 -3.527461 -0.547866 38 1 0 -1.011852 1.182599 -1.366724 39 1 0 -2.757872 0.030842 -2.532849 40 1 0 -5.983275 -1.271819 0.986478 41 1 0 -5.164111 -0.275477 -3.113360 42 1 0 -3.611540 2.120410 2.212950 43 1 0 3.101841 -1.308144 3.218277 44 1 0 -2.866359 4.390511 -1.200274 45 1 0 5.152425 -1.174136 2.195097 46 1 0 3.063249 0.096673 -1.335580 47 1 0 7.280162 -0.445741 1.210618 48 1 0 5.209122 0.820679 -2.342281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073543 3.504787 6.083720 2.957509 0.000000 6 N 2.560130 5.326194 8.705483 3.094974 4.809868 7 N 5.960935 4.641666 6.400634 2.825029 1.353436 8 N 7.158800 4.711082 5.976025 4.773513 2.188211 9 N 9.348244 12.812793 15.747510 9.485759 11.056045 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662984 2.939983 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117751 6.399133 2.823203 5.019435 15 C 1.745161 4.152021 7.838615 3.014777 4.311443 16 C 5.233942 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246786 9.962525 4.363115 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133792 4.587294 21 C 5.942301 3.574217 5.813414 4.189625 1.340555 22 C 1.715644 6.006155 10.146345 5.111539 5.867030 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115299 5.148689 6.605117 25 C 7.097834 5.186424 6.301247 4.033402 2.089188 26 C 4.705953 8.723680 12.422353 6.530444 7.787354 27 C 4.968842 8.019922 11.038842 4.835152 6.607280 28 C 6.079921 9.991664 13.521005 7.446018 8.792780 29 C 6.287149 9.380935 12.255650 6.006917 7.762734 30 C 6.759634 10.287492 13.446228 7.222114 8.782575 31 C 8.190716 11.680290 14.706792 8.450441 10.020648 32 H 2.775464 2.361882 6.079357 3.304361 4.075889 33 H 3.335182 3.903875 7.419372 2.568207 2.075247 34 H 3.345022 2.316635 6.387177 3.352672 2.059612 35 H 4.387734 4.968390 6.946090 2.533525 5.201979 36 H 4.787809 3.928090 5.468433 3.115233 5.151569 37 H 3.827757 4.632079 7.092941 3.849694 5.928580 38 H 5.213104 4.584047 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849142 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821949 3.149634 5.825198 4.845617 2.128084 43 H 2.452566 6.815103 11.105006 6.151117 6.682489 44 H 8.044083 6.188550 6.756354 4.634254 3.130033 45 H 4.439709 8.714474 12.666759 7.041162 8.080141 46 H 4.897776 7.386177 10.110487 3.881210 5.889447 47 H 6.780733 10.858200 14.517652 8.492897 9.729347 48 H 7.108159 9.844299 12.366006 6.147202 8.023740 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695653 12.765260 0.000000 10 C 3.202963 2.981007 4.424001 10.333084 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549773 2.430094 3.603318 10.350769 1.548989 13 C 4.651896 3.361869 4.203081 11.779294 1.536036 14 C 3.034385 5.406960 6.926064 10.127366 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204498 4.387978 12.884822 2.574380 17 C 5.475414 3.645473 4.511209 12.166805 2.548321 18 C 1.379249 6.026476 7.801382 6.864872 4.410784 19 C 6.842166 5.098884 4.858603 14.183303 3.864265 20 C 6.814938 4.635702 4.969180 13.523118 3.842575 21 C 6.047944 2.199929 1.323503 12.298069 3.533847 22 C 2.314100 6.502044 7.984021 7.766372 4.791464 23 C 7.380463 5.253567 5.111389 14.448952 4.328487 24 C 2.458086 6.737574 8.668011 5.389379 5.515268 25 C 6.440149 1.321899 1.355336 11.800371 4.085012 26 C 3.735952 7.973068 9.819393 4.831778 6.818200 27 C 2.840964 6.460197 8.564325 4.832479 5.545682 28 C 4.873691 8.819360 10.745460 3.509287 7.911224 29 C 4.223579 7.473567 9.607444 3.509909 6.839735 30 C 5.069438 8.597614 10.649732 2.595193 7.921461 31 C 6.470616 9.728371 11.796131 1.159968 9.242883 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962041 2.720161 4.199037 9.365039 2.164533 34 H 3.988911 3.304957 3.917118 10.994544 2.197698 35 H 2.807879 5.334178 7.110249 9.346131 2.829651 36 H 4.068375 5.512144 6.830552 11.090783 2.771192 37 H 3.275118 6.411628 7.883624 10.194369 3.500348 38 H 3.768759 1.993185 4.083151 9.650556 1.934901 39 H 5.246341 3.541898 4.828577 11.462968 2.713067 40 H 7.577764 5.921293 5.385474 15.026326 4.725859 41 H 7.554436 5.219721 5.571436 13.929292 4.711314 42 H 6.373584 3.227732 2.152703 12.893991 3.924777 43 H 3.356631 7.350129 8.731319 7.731068 5.807645 44 H 7.161665 2.101098 2.150310 11.999266 4.923988 45 H 4.090998 8.429989 10.129674 5.633763 7.125679 46 H 2.471784 5.645158 7.815836 5.650269 4.742736 47 H 5.836449 9.800445 11.667062 3.491822 8.899250 48 H 4.855992 7.557888 9.746113 3.492574 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839504 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410196 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456227 6.032828 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521585 7.020511 5.352434 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171635 26 C 6.159977 6.701189 8.326040 6.588372 4.722532 27 C 5.225218 5.707781 7.007961 5.441388 4.126025 28 C 7.353710 7.814518 9.423603 7.673774 5.972425 29 C 6.586579 6.977961 8.276335 6.709232 5.510734 30 C 7.537883 7.935851 9.402859 7.727173 6.302620 31 C 8.918587 9.259381 10.704542 9.041166 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753461 3.880688 2.130288 3.631861 4.938103 40 H 5.161222 5.067868 3.424289 5.643454 6.474513 41 H 5.624890 5.706663 3.422490 5.391188 7.023711 42 H 4.987570 2.864246 3.752465 6.271981 5.568176 43 H 4.950374 5.420829 7.181150 5.813846 3.495998 44 H 6.467617 4.458131 4.880597 7.254556 7.021236 45 H 6.338681 6.919271 8.607019 6.861766 4.846116 46 H 4.581842 5.060433 6.146647 4.726487 3.725672 47 H 8.289199 8.740413 10.414999 8.629805 6.866146 48 H 7.053626 7.377359 8.512021 7.063623 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147669 6.837621 4.230609 4.780763 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769317 1.475714 9.253535 9.142172 25 C 4.683044 4.173642 7.310927 5.294672 4.836389 26 C 9.123622 9.133868 2.510061 10.488925 10.501124 27 C 8.072783 7.528453 2.483908 9.379333 8.906634 28 C 10.312725 10.122475 3.780505 11.670743 11.502618 29 C 9.391456 8.693900 3.763538 10.679800 10.060448 30 C 10.434106 9.927457 4.269714 11.758906 11.304751 31 C 11.781782 11.146801 5.704916 13.091573 12.513642 32 H 2.751931 3.850040 4.310124 3.981665 4.820210 33 H 4.138133 4.472479 3.618172 5.461287 5.724492 34 H 2.923810 4.160708 4.696618 4.203033 5.158415 35 H 4.565802 3.833889 4.109528 5.587749 4.990373 36 H 3.377843 3.005262 5.356391 4.164644 3.854491 37 H 4.558884 4.630796 4.321854 5.527154 5.584715 38 H 3.997521 2.873331 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634014 7.088806 4.058824 5.147558 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567531 4.712715 8.037164 6.062603 5.266656 45 H 9.261735 9.535065 2.740362 10.627618 10.875139 46 H 7.295598 6.557484 2.672965 8.560002 7.927326 47 H 11.252222 11.157561 4.654904 12.617888 12.535418 48 H 9.716675 8.764537 4.630725 10.951186 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841132 2.537993 9.783001 0.000000 25 C 2.091132 7.715563 5.337633 8.014529 0.000000 26 C 8.966716 3.031831 11.090276 1.400496 9.217620 27 C 7.909676 3.763457 9.720917 1.400251 7.721219 28 C 9.996832 4.411924 12.188686 2.421671 10.036217 29 C 9.057156 4.946488 10.951189 2.421943 8.676070 30 C 10.038548 5.208143 12.127063 2.794186 9.791627 31 C 11.270366 6.619395 13.398727 4.229411 10.871963 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239208 3.840993 6.110762 4.615214 3.884415 34 H 2.644659 4.517350 5.147155 5.954855 4.136157 35 H 6.343088 4.880192 5.736291 4.917813 6.513315 36 H 6.020108 5.791848 4.338274 6.412947 6.495576 37 H 6.910561 4.657283 5.956006 5.393511 7.551897 38 H 3.705134 5.655950 5.087986 5.587574 3.185212 39 H 4.597544 7.261054 3.369265 7.389151 4.185257 40 H 4.720481 8.515661 2.161347 9.973191 6.024609 41 H 5.585744 9.420155 2.144185 9.811625 5.310996 42 H 1.080328 6.933977 4.875618 8.211500 3.150494 43 H 7.625570 1.079879 9.813996 2.942753 8.520080 44 H 3.135364 8.552932 5.900873 8.604925 1.080400 45 H 9.182656 2.744862 11.344054 2.162148 9.658333 46 H 7.219943 4.025239 8.806458 2.146489 6.912406 47 H 10.897030 5.075217 13.184309 3.404368 10.998773 48 H 9.324455 5.884775 11.092365 3.404938 8.705363 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755559 4.825395 6.829805 6.063786 6.962674 34 H 7.021077 6.359802 8.228121 7.669745 8.514582 35 H 6.211730 4.761068 7.162925 5.941599 7.047788 36 H 7.669638 6.422057 8.738482 7.660648 8.735785 37 H 6.492803 5.654231 7.607130 6.900869 7.786333 38 H 6.947035 5.176124 7.788343 6.252189 7.487615 39 H 8.782178 6.970313 9.663044 8.043107 9.335715 40 H 11.150582 10.206545 12.381128 11.534263 12.557969 41 H 11.193360 9.448704 12.122119 10.523916 11.818885 42 H 9.268762 8.446117 10.381115 9.651257 10.555574 43 H 2.929751 4.299353 4.258229 5.300106 5.283167 44 H 9.811731 8.161102 10.523030 8.996812 10.151572 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878822 2.593862 1.778320 0.000000 35 H 8.297137 3.058463 4.282396 4.730455 0.000000 36 H 10.023436 2.492838 4.743554 4.531047 1.775913 37 H 9.105247 2.474573 4.897820 4.856647 1.774434 38 H 8.654483 4.034882 2.571810 3.478963 3.480640 39 H 10.486103 4.305563 4.508528 4.617702 3.518805 40 H 13.917342 4.512081 6.141395 4.678338 6.463625 41 H 12.964234 5.796008 6.571736 6.158342 5.545975 42 H 11.835660 4.756168 3.632458 2.540781 6.741895 43 H 6.623136 5.156665 4.671493 5.291633 5.938293 44 H 11.136699 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828598 6.010748 7.074239 6.644178 46 H 4.597578 5.588904 4.280192 5.824768 3.959133 47 H 2.675653 8.947841 7.744590 9.086280 8.163118 48 H 2.675797 8.059324 6.514384 8.172795 6.186787 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149875 4.689410 2.394782 0.000000 40 H 4.973076 6.181356 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246242 7.042841 4.522381 5.255250 4.317010 43 H 6.830495 5.623954 6.644434 8.318928 9.355296 44 H 7.183231 8.308084 3.709124 4.560070 6.823417 45 H 7.949824 6.655656 7.499272 9.293989 11.201523 46 H 5.630111 5.099302 4.217422 5.943335 9.439508 47 H 9.706596 8.493274 8.834686 10.723936 13.291027 48 H 7.930817 7.348399 6.307393 8.008317 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463364 7.604943 0.000000 44 H 5.541751 4.166382 9.360431 0.000000 45 H 11.636933 9.362769 2.295594 10.334154 0.000000 46 H 8.425464 7.825624 4.765775 7.322268 4.294798 47 H 13.175193 11.234722 4.715168 11.495809 2.455000 48 H 10.459449 10.012168 6.316037 8.902880 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0272284725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851083815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1453 420. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000555 -0.000003389 -0.000002245 2 9 0.000000370 -0.000002202 -0.000000380 3 9 -0.000000323 0.000001938 0.000000421 4 8 -0.000000257 0.000001629 0.000000617 5 7 0.000000165 -0.000000864 0.000003148 6 7 0.000000003 -0.000000390 -0.000001601 7 7 -0.000000007 0.000000546 0.000004022 8 7 0.000000222 -0.000000756 0.000005525 9 7 -0.000000360 0.000001892 -0.000000486 10 6 -0.000000044 0.000000182 0.000000157 11 6 0.000000020 -0.000000373 -0.000001727 12 6 0.000000251 -0.000001282 0.000001463 13 6 -0.000000115 0.000000644 0.000000210 14 6 -0.000000253 0.000001130 -0.000002999 15 6 0.000000168 -0.000001178 -0.000001796 16 6 0.000000099 -0.000000549 -0.000000083 17 6 -0.000000358 0.000002317 0.000000586 18 6 0.000000189 -0.000001509 -0.000001722 19 6 0.000000034 -0.000000161 0.000000011 20 6 -0.000000468 0.000002779 0.000000625 21 6 0.000000397 -0.000001640 0.000004104 22 6 0.000000498 -0.000003151 -0.000002032 23 6 -0.000000262 0.000001523 0.000000356 24 6 0.000000141 -0.000000768 -0.000001475 25 6 0.000000028 0.000000563 0.000005357 26 6 0.000000271 -0.000001756 -0.000001957 27 6 -0.000000164 0.000000922 -0.000000783 28 6 0.000000140 -0.000001075 -0.000001703 29 6 -0.000000280 0.000001612 -0.000000508 30 6 -0.000000148 0.000000609 -0.000000964 31 6 -0.000000195 0.000001320 -0.000000732 32 1 0.000000197 -0.000001357 -0.000002111 33 1 0.000000273 -0.000001440 0.000001571 34 1 0.000000447 -0.000002488 0.000001037 35 1 -0.000000414 0.000002106 -0.000002642 36 1 -0.000000339 0.000001694 -0.000002966 37 1 -0.000000200 0.000000679 -0.000004315 38 1 -0.000000257 0.000001738 0.000001846 39 1 -0.000000551 0.000003276 0.000000757 40 1 0.000000187 -0.000001141 -0.000000209 41 1 -0.000000682 0.000004088 0.000000884 42 1 0.000000550 -0.000002766 0.000003610 43 1 0.000000673 -0.000004237 -0.000002250 44 1 -0.000000149 0.000001587 0.000006361 45 1 0.000000462 -0.000003017 -0.000002539 46 1 -0.000000296 0.000001636 -0.000000422 47 1 0.000000270 -0.000001805 -0.000002064 48 1 -0.000000487 0.000002879 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000058 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 4.55D-12 DEPred=-1.98D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.79870950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61549 0.38451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 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2.10742 A73 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 0.00000 2.08857 A76 2.09913 0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 -0.00000 0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 -0.00000 -0.00000 -0.00000 -2.84255 D6 -0.75684 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3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-5.496097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702632 2.596025 2 9 0 -3.549740 -0.996924 1.767328 3 9 0 -6.992069 -0.956240 -1.398030 4 8 0 -0.814857 0.235601 -1.266428 5 7 0 -2.117994 2.018920 0.700413 6 7 0 1.555445 -1.053180 0.250007 7 7 0 -1.848169 2.725555 -0.421929 8 7 0 -3.657553 3.572041 0.623992 9 7 0 8.632063 0.992262 -1.669890 10 6 0 -1.513918 -0.222737 -0.135140 11 6 0 -0.878889 -1.581461 0.288210 12 6 0 -1.366036 0.817227 1.003268 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818770 -2.562053 -0.887490 15 6 0 0.489168 -1.409255 0.897562 16 6 0 -3.943089 -0.804520 0.487832 17 6 0 -3.470893 -0.248764 -1.767167 18 6 0 2.658562 -0.984795 1.075105 19 6 0 -5.286273 -0.986585 0.208982 20 6 0 -4.810131 -0.420907 -2.100107 21 6 0 -3.202408 2.529633 1.300667 22 6 0 2.416981 -1.301274 2.383377 23 6 0 -5.695604 -0.786905 -1.100031 24 6 0 3.953518 -0.574081 0.498794 25 6 0 -2.798461 3.644447 -0.421788 26 6 0 5.151760 -0.726318 1.207617 27 6 0 3.989667 -0.017013 -0.785368 28 6 0 6.357023 -0.323109 0.655855 29 6 0 5.189571 0.387695 -1.348628 30 6 0 6.378883 0.237067 -0.626870 31 6 0 7.624966 0.654452 -1.203880 32 1 0 -1.530683 -1.998298 1.060822 33 1 0 -0.311718 1.081037 1.105865 34 1 0 -1.733448 0.429164 1.952133 35 1 0 -0.159699 -2.178712 -1.667190 36 1 0 -1.814754 -2.714481 -1.309964 37 1 0 -0.436472 -3.527461 -0.547865 38 1 0 -1.011852 1.182598 -1.366726 39 1 0 -2.757872 0.030838 -2.532850 40 1 0 -5.983275 -1.271816 0.986479 41 1 0 -5.164111 -0.275481 -3.113360 42 1 0 -3.611537 2.120413 2.212950 43 1 0 3.101841 -1.308145 3.218277 44 1 0 -2.866361 4.390509 -1.200277 45 1 0 5.152426 -1.174146 2.195093 46 1 0 3.063248 0.096682 -1.335575 47 1 0 7.280163 -0.445749 1.210615 48 1 0 5.209121 0.820689 -2.342276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073544 3.504785 6.083720 2.957509 0.000000 6 N 2.560130 5.326194 8.705483 3.094974 4.809867 7 N 5.960937 4.641664 6.400633 2.825028 1.353436 8 N 7.158801 4.711081 5.976027 4.773514 2.188211 9 N 9.348244 12.812792 15.747510 9.485759 11.056043 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108523 6.372227 2.392219 3.829887 12 C 3.662985 2.939982 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117752 6.399133 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246785 9.962524 4.363116 5.654925 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133792 4.587295 21 C 5.942301 3.574216 5.813416 4.189626 1.340555 22 C 1.715644 6.006155 10.146344 5.111540 5.867031 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621473 11.115299 5.148689 6.605117 25 C 7.097836 5.186422 6.301247 4.033402 2.089188 26 C 4.705953 8.723680 12.422353 6.530445 7.787356 27 C 4.968842 8.019921 11.038842 4.835151 6.607276 28 C 6.079920 9.991664 13.521005 7.446019 8.792781 29 C 6.287149 9.380933 12.255651 6.006917 7.762730 30 C 6.759633 10.287491 13.446228 7.222114 8.782574 31 C 8.190716 11.680289 14.706792 8.450441 10.020647 32 H 2.775464 2.361883 6.079357 3.304361 4.075889 33 H 3.335184 3.903875 7.419372 2.568207 2.075247 34 H 3.345023 2.316635 6.387177 3.352672 2.059612 35 H 4.387734 4.968391 6.946090 2.533525 5.201979 36 H 4.787808 3.928092 5.468433 3.115233 5.151569 37 H 3.827756 4.632081 7.092941 3.849694 5.928580 38 H 5.213106 4.584047 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849143 40 H 6.948557 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393326 42 H 5.821949 3.149634 5.825202 4.845618 2.128084 43 H 2.452566 6.815103 11.105005 6.151118 6.682490 44 H 8.044085 6.188548 6.756353 4.634254 3.130033 45 H 4.439710 8.714475 12.666759 7.041163 8.080145 46 H 4.897776 7.386175 10.110487 3.881208 5.889441 47 H 6.780733 10.858200 14.517653 8.492898 9.729350 48 H 7.108159 9.844298 12.366006 6.147201 8.023735 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695652 12.765258 0.000000 10 C 3.202963 2.981006 4.424001 10.333084 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549772 2.430094 3.603318 10.350768 1.548989 13 C 4.651895 3.361868 4.203082 11.779294 1.536036 14 C 3.034385 5.406959 6.926064 10.127367 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509289 4.204496 4.387978 12.884822 2.574380 17 C 5.475414 3.645473 4.511212 12.166806 2.548321 18 C 1.379249 6.026477 7.801382 6.864872 4.410784 19 C 6.842166 5.098882 4.858604 14.183303 3.864265 20 C 6.814937 4.635701 4.969183 13.523118 3.842575 21 C 6.047943 2.199929 1.323503 12.298066 3.533848 22 C 2.314101 6.502046 7.984021 7.766372 4.791465 23 C 7.380463 5.253566 5.111391 14.448952 4.328487 24 C 2.458086 6.737574 8.668010 5.389379 5.515268 25 C 6.440148 1.321899 1.355336 11.800370 4.085012 26 C 3.735952 7.973071 9.819394 4.831777 6.818201 27 C 2.840964 6.460194 8.564320 4.832479 5.545681 28 C 4.873691 8.819362 10.745461 3.509287 7.911224 29 C 4.223580 7.473564 9.607440 3.509909 6.839734 30 C 5.069438 8.597614 10.649730 2.595193 7.921461 31 C 6.470616 9.728371 11.796129 1.159968 9.242882 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962039 2.720161 4.199037 9.365037 2.164533 34 H 3.988910 3.304957 3.917118 10.994542 2.197698 35 H 2.807879 5.334177 7.110250 9.346131 2.829651 36 H 4.068375 5.512143 6.830553 11.090784 2.771192 37 H 3.275118 6.411627 7.883625 10.194370 3.500348 38 H 3.768760 1.993184 4.083151 9.650556 1.934901 39 H 5.246341 3.541899 4.828580 11.462969 2.713067 40 H 7.577763 5.921292 5.385474 15.026325 4.725859 41 H 7.554435 5.219721 5.571439 13.929293 4.711314 42 H 6.373583 3.227732 2.152703 12.893987 3.924778 43 H 3.356631 7.350132 8.731319 7.731068 5.807646 44 H 7.161665 2.101098 2.150310 11.999265 4.923988 45 H 4.090997 8.429994 10.129678 5.633763 7.125680 46 H 2.471785 5.645152 7.815829 5.650268 4.742734 47 H 5.836448 9.800450 11.667064 3.491821 8.899250 48 H 4.855992 7.557882 9.746106 3.492574 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410196 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831682 20 C 4.744007 4.798511 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456228 6.032829 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521584 7.020511 5.352435 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171636 26 C 6.159977 6.701190 8.326040 6.588371 4.722532 27 C 5.225218 5.707778 7.007961 5.441390 4.126025 28 C 7.353709 7.814519 9.423603 7.673773 5.972425 29 C 6.586579 6.977958 8.276334 6.709235 5.510734 30 C 7.537883 7.935849 9.402858 7.727174 6.302620 31 C 8.918587 9.259379 10.704541 9.041166 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780127 3.754699 39 H 3.753460 3.880688 2.130288 3.631860 4.938103 40 H 5.161222 5.067868 3.424289 5.643455 6.474512 41 H 5.624890 5.706664 3.422490 5.391187 7.023710 42 H 4.987571 2.864246 3.752467 6.271983 5.568176 43 H 4.950375 5.420830 7.181150 5.813845 3.495998 44 H 6.467616 4.458131 4.880596 7.254556 7.021237 45 H 6.338681 6.919274 8.607020 6.861763 4.846116 46 H 4.581843 5.060427 6.146646 4.726491 3.725673 47 H 8.289198 8.740415 10.414999 8.629803 6.866146 48 H 7.053626 7.377354 8.512020 7.063626 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147672 6.837620 4.230610 4.780766 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253535 9.142172 25 C 4.683042 4.173643 7.310928 5.294671 4.836390 26 C 9.123622 9.133868 2.510061 10.488925 10.501124 27 C 8.072783 7.528453 2.483908 9.379332 8.906634 28 C 10.312725 10.122475 3.780505 11.670743 11.502618 29 C 9.391456 8.693900 3.763538 10.679800 10.060448 30 C 10.434106 9.927457 4.269714 11.758905 11.304752 31 C 11.781781 11.146801 5.704916 13.091573 12.513643 32 H 2.751931 3.850039 4.310124 3.981665 4.820209 33 H 4.138133 4.472479 3.618172 5.461287 5.724492 34 H 2.923810 4.160708 4.696617 4.203033 5.158415 35 H 4.565803 3.833888 4.109527 5.587750 4.990372 36 H 3.377844 3.005261 5.356391 4.164645 3.854490 37 H 4.558885 4.630795 4.321854 5.527155 5.584714 38 H 3.997521 2.873331 4.912440 5.045680 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411920 4.634017 7.088805 4.058827 5.147563 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567530 4.712715 8.037165 6.062601 5.266656 45 H 9.261736 9.535065 2.740362 10.627618 10.875139 46 H 7.295596 6.557484 2.672965 8.560002 7.927327 47 H 11.252222 11.157562 4.654904 12.617888 12.535418 48 H 9.716674 8.764538 4.630725 10.951185 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793621 8.843797 0.000000 24 C 7.841130 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337633 8.014529 0.000000 26 C 8.966717 3.031832 11.090276 1.400496 9.217623 27 C 7.909671 3.763457 9.720917 1.400251 7.721215 28 C 9.996832 4.411924 12.188686 2.421671 10.036220 29 C 9.057151 4.946487 10.951189 2.421943 8.676066 30 C 10.038546 5.208143 12.127063 2.794186 9.791626 31 C 11.270363 6.619395 13.398727 4.229411 10.871962 32 H 4.832634 4.221261 4.845960 5.693921 5.970424 33 H 3.239208 3.840995 6.110762 4.615213 3.884416 34 H 2.644659 4.517350 5.147156 5.954853 4.136157 35 H 6.343088 4.880191 5.736292 4.917813 6.513315 36 H 6.020109 5.791848 4.338274 6.412947 6.495575 37 H 6.910562 4.657283 5.956006 5.393512 7.551897 38 H 3.705135 5.655952 5.087986 5.587575 3.185212 39 H 4.597547 7.261054 3.369265 7.389151 4.185259 40 H 4.720482 8.515661 2.161347 9.973191 6.024608 41 H 5.585748 9.420155 2.144185 9.811625 5.310997 42 H 1.080328 6.933976 4.875622 8.211498 3.150495 43 H 7.625571 1.079879 9.813996 2.942752 8.520082 44 H 3.135364 8.552934 5.900872 8.604926 1.080400 45 H 9.182659 2.744863 11.344054 2.162148 9.658338 46 H 7.219935 4.025239 8.806458 2.146489 6.912400 47 H 10.897032 5.075218 13.184309 3.404368 10.998777 48 H 9.324449 5.884774 11.092365 3.404938 8.705357 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755561 4.825390 6.829806 6.063782 6.962672 34 H 7.021078 6.359798 8.228121 7.669742 8.514580 35 H 6.211728 4.761071 7.162924 5.941601 7.047788 36 H 7.669637 6.422059 8.738481 7.660651 8.735786 37 H 6.492801 5.654234 7.607128 6.900872 7.786333 38 H 6.947037 5.176122 7.788345 6.252188 7.487616 39 H 8.782179 6.970314 9.663045 8.043108 9.335716 40 H 11.150582 10.206544 12.381127 11.534262 12.557969 41 H 11.193360 9.448704 12.122120 10.523917 11.818886 42 H 9.268762 8.446112 10.381114 9.651252 10.555570 43 H 2.929752 4.299352 4.258229 5.300105 5.283166 44 H 9.811735 8.161098 10.523033 8.996809 10.151572 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276947 3.312130 0.000000 34 H 9.878820 2.593862 1.778320 0.000000 35 H 8.297137 3.058463 4.282395 4.730455 0.000000 36 H 10.023436 2.492838 4.743554 4.531048 1.775913 37 H 9.105248 2.474573 4.897820 4.856647 1.774434 38 H 8.654483 4.034882 2.571811 3.478964 3.480640 39 H 10.486104 4.305562 4.508529 4.617703 3.518804 40 H 13.917342 4.512081 6.141394 4.678339 6.463626 41 H 12.964235 5.796007 6.571736 6.158343 5.545975 42 H 11.835656 4.756168 3.632457 2.540781 6.741896 43 H 6.623135 5.156665 4.671494 5.291633 5.938293 44 H 11.136699 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828597 6.010752 7.074241 6.644175 46 H 4.597578 5.588905 4.280185 5.824762 3.959138 47 H 2.675653 8.947840 7.744592 9.086281 8.163116 48 H 2.675797 8.059325 6.514378 8.172790 6.186791 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149873 4.689409 2.394782 0.000000 40 H 4.973078 6.181356 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734763 2.494155 4.297952 42 H 6.246244 7.042842 4.522382 5.255253 4.317012 43 H 6.830494 5.623953 6.644436 8.318928 9.355296 44 H 7.183231 8.308084 3.709124 4.560072 6.823415 45 H 7.949821 6.655651 7.499275 9.293989 11.201523 46 H 5.630115 5.099308 4.217419 5.943335 9.439507 47 H 9.706594 8.493271 8.834688 10.723936 13.291027 48 H 7.930821 7.348404 6.307391 8.008318 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463364 7.604942 0.000000 44 H 5.541752 4.166382 9.360433 0.000000 45 H 11.636933 9.362771 2.295596 10.334160 0.000000 46 H 8.425465 7.825616 4.765774 7.322261 4.294798 47 H 13.175193 11.234722 4.715168 11.495814 2.455000 48 H 10.459450 10.012161 6.316036 8.902875 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627302 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 3103.0272303162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851102268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3029 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 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 0.000000529 -0.000003368 -0.000002226 2 9 0.000000369 -0.000002222 -0.000000382 3 9 -0.000000322 0.000001944 0.000000417 4 8 -0.000000261 0.000001610 0.000000591 5 7 0.000000213 -0.000000876 0.000003183 6 7 0.000000060 -0.000000401 -0.000001575 7 7 0.000000016 0.000000600 0.000004033 8 7 0.000000220 -0.000000768 0.000005482 9 7 -0.000000401 0.000001860 -0.000000470 10 6 -0.000000029 0.000000180 0.000000155 11 6 0.000000028 -0.000000382 -0.000001727 12 6 0.000000253 -0.000001289 0.000001459 13 6 -0.000000099 0.000000639 0.000000215 14 6 -0.000000251 0.000001127 -0.000002992 15 6 0.000000167 -0.000001207 -0.000001797 16 6 0.000000092 -0.000000563 -0.000000052 17 6 -0.000000389 0.000002330 0.000000548 18 6 0.000000228 -0.000001473 -0.000001729 19 6 0.000000023 -0.000000177 -0.000000002 20 6 -0.000000467 0.000002794 0.000000631 21 6 0.000000325 -0.000001631 0.000004036 22 6 0.000000493 -0.000003141 -0.000002096 23 6 -0.000000248 0.000001520 0.000000353 24 6 0.000000107 -0.000000773 -0.000001487 25 6 0.000000016 0.000000589 0.000005408 26 6 0.000000216 -0.000001681 -0.000001942 27 6 -0.000000175 0.000000831 -0.000000758 28 6 0.000000123 -0.000001057 -0.000001577 29 6 -0.000000371 0.000001543 -0.000000585 30 6 -0.000000214 0.000000574 -0.000000931 31 6 0.000000013 0.000001409 -0.000000831 32 1 0.000000188 -0.000001358 -0.000002110 33 1 0.000000282 -0.000001445 0.000001570 34 1 0.000000443 -0.000002496 0.000001050 35 1 -0.000000412 0.000002111 -0.000002643 36 1 -0.000000348 0.000001693 -0.000002969 37 1 -0.000000201 0.000000682 -0.000004314 38 1 -0.000000261 0.000001745 0.000001859 39 1 -0.000000544 0.000003297 0.000000761 40 1 0.000000194 -0.000001151 -0.000000209 41 1 -0.000000680 0.000004101 0.000000895 42 1 0.000000538 -0.000002786 0.000003615 43 1 0.000000673 -0.000004234 -0.000002244 44 1 -0.000000140 0.000001584 0.000006377 45 1 0.000000460 -0.000002951 -0.000002515 46 1 -0.000000271 0.000001584 -0.000000439 47 1 0.000000280 -0.000001745 -0.000002042 48 1 -0.000000466 0.000002826 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000046 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.18D-11 DEPred=-5.50D-12 R= 7.61D+00 Trust test= 7.61D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.38374070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61267 0.38733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 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2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 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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 0.000004 0.000004 YES Predicted change in Energy=-3.854971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702629 2.596027 2 9 0 -3.549740 -0.996931 1.767326 3 9 0 -6.992068 -0.956237 -1.398033 4 8 0 -0.814856 0.235602 -1.266425 5 7 0 -2.117995 2.018920 0.700415 6 7 0 1.555446 -1.053181 0.250007 7 7 0 -1.848165 2.725557 -0.421924 8 7 0 -3.657558 3.572037 0.623987 9 7 0 8.632063 0.992259 -1.669894 10 6 0 -1.513918 -0.222737 -0.135138 11 6 0 -0.878889 -1.581461 0.288211 12 6 0 -1.366038 0.817226 1.003271 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818770 -2.562052 -0.887489 15 6 0 0.489168 -1.409254 0.897564 16 6 0 -3.943088 -0.804523 0.487831 17 6 0 -3.470892 -0.248760 -1.767166 18 6 0 2.658562 -0.984794 1.075105 19 6 0 -5.286273 -0.986588 0.208980 20 6 0 -4.810130 -0.420902 -2.100107 21 6 0 -3.202414 2.529629 1.300663 22 6 0 2.416981 -1.301272 2.383378 23 6 0 -5.695604 -0.786903 -1.100033 24 6 0 3.953519 -0.574081 0.498794 25 6 0 -2.798460 3.644446 -0.421788 26 6 0 5.151761 -0.726316 1.207617 27 6 0 3.989667 -0.017017 -0.785369 28 6 0 6.357023 -0.323107 0.655854 29 6 0 5.189571 0.387691 -1.348631 30 6 0 6.378883 0.237066 -0.626872 31 6 0 7.624966 0.654450 -1.203884 32 1 0 -1.530682 -1.998298 1.060824 33 1 0 -0.311720 1.081036 1.105870 34 1 0 -1.733451 0.429163 1.952135 35 1 0 -0.159700 -2.178712 -1.667189 36 1 0 -1.814754 -2.714482 -1.309962 37 1 0 -0.436472 -3.527461 -0.547864 38 1 0 -1.011849 1.182600 -1.366721 39 1 0 -2.757871 0.030845 -2.532848 40 1 0 -5.983275 -1.271821 0.986476 41 1 0 -5.164110 -0.275472 -3.113360 42 1 0 -3.611547 2.120407 2.212944 43 1 0 3.101842 -1.308141 3.218278 44 1 0 -2.866356 4.390510 -1.200275 45 1 0 5.152426 -1.174141 2.195094 46 1 0 3.063248 0.096678 -1.335577 47 1 0 7.280163 -0.445746 1.210614 48 1 0 5.209120 0.820683 -2.342280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073543 3.504790 6.083719 2.957508 0.000000 6 N 2.560130 5.326194 8.705483 3.094973 4.809869 7 N 5.960933 4.641669 6.400636 2.825029 1.353436 8 N 7.158801 4.711084 5.976018 4.773511 2.188211 9 N 9.348244 12.812794 15.747509 9.485757 11.056045 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372228 2.392219 3.829887 12 C 3.662984 2.939984 6.368960 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117747 6.399133 2.823204 5.019435 15 C 1.745161 4.152021 7.838615 3.014777 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368678 17 C 6.250861 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246786 9.962525 4.363114 5.654926 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399413 4.108216 2.353794 4.133792 4.587292 21 C 5.942302 3.574218 5.813407 4.189623 1.340555 22 C 1.715644 6.006156 10.146346 5.111537 5.867030 23 C 7.497147 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621474 11.115299 5.148687 6.605118 25 C 7.097834 5.186427 6.301246 4.033400 2.089188 26 C 4.705954 8.723682 12.422353 6.530443 7.787356 27 C 4.968842 8.019922 11.038841 4.835150 6.607279 28 C 6.079921 9.991665 13.521004 7.446017 8.792782 29 C 6.287149 9.380934 12.255649 6.006916 7.762733 30 C 6.759634 10.287492 13.446227 7.222113 8.782576 31 C 8.190716 11.680291 14.706791 8.450440 10.020649 32 H 2.775465 2.361880 6.079359 3.304361 4.075889 33 H 3.335180 3.903875 7.419371 2.568207 2.075246 34 H 3.345023 2.316636 6.387175 3.352672 2.059612 35 H 4.387735 4.968387 6.946089 2.533526 5.201978 36 H 4.787809 3.928086 5.468433 3.115234 5.151569 37 H 3.827757 4.632076 7.092942 3.849694 5.928580 38 H 5.213102 4.584048 6.351270 0.972456 2.489185 39 H 6.457839 4.491645 4.493391 2.328317 3.849139 40 H 6.948559 2.570483 2.608283 5.836133 5.084407 41 H 8.352199 5.191126 2.597541 4.752723 5.393322 42 H 5.821952 3.149633 5.825188 4.845615 2.128084 43 H 2.452566 6.815104 11.105007 6.151115 6.682489 44 H 8.044082 6.188554 6.756354 4.634252 3.130033 45 H 4.439710 8.714476 12.666760 7.041161 8.080144 46 H 4.897776 7.386176 10.110485 3.881207 5.889445 47 H 6.780733 10.858201 14.517652 8.492896 9.729350 48 H 7.108159 9.844299 12.366004 6.147200 8.023739 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695650 12.765262 0.000000 10 C 3.202963 2.981007 4.423999 10.333084 0.000000 11 C 2.491290 4.471487 5.864493 10.045716 1.558402 12 C 3.549774 2.430094 3.603318 10.350771 1.548989 13 C 4.651896 3.361871 4.203078 11.779293 1.536036 14 C 3.034385 5.406960 6.926061 10.127366 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509290 4.204501 4.387977 12.884822 2.574380 17 C 5.475414 3.645474 4.511202 12.166804 2.548321 18 C 1.379249 6.026475 7.801383 6.864872 4.410784 19 C 6.842166 5.098887 4.858601 14.183303 3.864265 20 C 6.814938 4.635702 4.969172 13.523116 3.842575 21 C 6.047945 2.199929 1.323503 12.298072 3.533845 22 C 2.314101 6.502042 7.984022 7.766372 4.791464 23 C 7.380463 5.253569 5.111383 14.448951 4.328487 24 C 2.458086 6.737572 8.668013 5.389379 5.515268 25 C 6.440148 1.321899 1.355336 11.800369 4.085012 26 C 3.735952 7.973067 9.819396 4.831778 6.818201 27 C 2.840964 6.460193 8.564324 4.832480 5.545681 28 C 4.873691 8.819358 10.745464 3.509287 7.911224 29 C 4.223580 7.473563 9.607443 3.509909 6.839734 30 C 5.069438 8.597611 10.649734 2.595194 7.921461 31 C 6.470616 9.728369 11.796133 1.159968 9.242882 32 H 3.327891 4.961265 5.978549 10.939911 2.140846 33 H 2.962042 2.720160 4.199038 9.365042 2.164534 34 H 3.988913 3.304957 3.917118 10.994547 2.197698 35 H 2.807879 5.334178 7.110246 9.346131 2.829651 36 H 4.068375 5.512146 6.830549 11.090783 2.771192 37 H 3.275118 6.411628 7.883622 10.194368 3.500348 38 H 3.768757 1.993184 4.083148 9.650554 1.934901 39 H 5.246341 3.541897 4.828569 11.462966 2.713067 40 H 7.577764 5.921297 5.385473 15.026326 4.725859 41 H 7.554436 5.219721 5.571426 13.929290 4.711314 42 H 6.373586 3.227732 2.152703 12.893996 3.924775 43 H 3.356631 7.350127 8.731321 7.731068 5.807645 44 H 7.161664 2.101098 2.150310 11.999262 4.923988 45 H 4.090998 8.429989 10.129679 5.633763 7.125679 46 H 2.471785 5.645153 7.815833 5.650269 4.742734 47 H 5.836448 9.800445 11.667066 3.491822 8.899250 48 H 4.855992 7.557883 9.746110 3.492575 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839502 4.492046 17 C 3.566391 3.638964 1.394844 3.627521 4.912190 18 C 3.672707 4.410197 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831682 20 C 4.744009 4.798509 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456223 6.032826 5.413416 22 C 3.915481 4.550161 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194211 6.529098 24 C 4.940782 5.521586 7.020510 5.352434 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159977 6.701192 8.326040 6.588371 4.722532 27 C 5.225218 5.707782 7.007960 5.441388 4.126025 28 C 7.353710 7.814520 9.423603 7.673773 5.972425 29 C 6.586579 6.977962 8.276334 6.709233 5.510734 30 C 7.537883 7.935852 9.402858 7.727173 6.302620 31 C 8.918587 9.259383 10.704541 9.041165 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863494 4.224627 3.071146 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754697 39 H 3.753462 3.880687 2.130288 3.631864 4.938104 40 H 5.161221 5.067868 3.424289 5.643452 6.474513 41 H 5.624892 5.706662 3.422490 5.391190 7.023711 42 H 4.987569 2.864246 3.752460 6.271978 5.568178 43 H 4.950374 5.420829 7.181150 5.813846 3.495998 44 H 6.467616 4.458131 4.880597 7.254555 7.021235 45 H 6.338681 6.919274 8.607019 6.861764 4.846116 46 H 4.581843 5.060432 6.146646 4.726488 3.725672 47 H 8.289198 8.740416 10.414999 8.629804 6.866146 48 H 7.053626 7.377359 8.512020 7.063624 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147662 6.837623 4.230605 4.780755 22 C 6.655099 7.280237 1.367515 8.010441 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899976 7.769317 1.475714 9.253535 9.142171 25 C 4.683045 4.173639 7.310926 5.294673 4.836386 26 C 9.123623 9.133867 2.510061 10.488926 10.501123 27 C 8.072783 7.528451 2.483908 9.379332 8.906632 28 C 10.312725 10.122474 3.780505 11.670744 11.502617 29 C 9.391456 8.693898 3.763538 10.679799 10.060446 30 C 10.434106 9.927455 4.269714 11.758905 11.304750 31 C 11.781782 11.146799 5.704916 13.091573 12.513641 32 H 2.751931 3.850042 4.310124 3.981665 4.820212 33 H 4.138133 4.472478 3.618174 5.461287 5.724491 34 H 2.923810 4.160706 4.696620 4.203033 5.158413 35 H 4.565800 3.833889 4.109528 5.587748 4.990373 36 H 3.377840 3.005264 5.356391 4.164642 3.854493 37 H 4.558883 4.630797 4.321854 5.527153 5.584716 38 H 3.997522 2.873332 4.912437 5.045682 4.187602 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411913 4.634006 7.088810 4.058817 5.147549 43 H 7.572319 8.317317 2.212293 8.917384 9.574534 44 H 5.567533 4.712712 8.037162 6.062605 5.266654 45 H 9.261736 9.535065 2.740362 10.627619 10.875139 46 H 7.295596 6.557483 2.672965 8.560001 7.927325 47 H 11.252223 11.157561 4.654904 12.617888 12.535417 48 H 9.716674 8.764535 4.630725 10.951184 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793613 8.843798 0.000000 24 C 7.841134 2.537993 9.783001 0.000000 25 C 2.091132 7.715562 5.337632 8.014528 0.000000 26 C 8.966720 3.031832 11.090276 1.400496 9.217620 27 C 7.909676 3.763457 9.720916 1.400251 7.721216 28 C 9.996836 4.411924 12.188686 2.421671 10.036217 29 C 9.057157 4.946487 10.951187 2.421943 8.676067 30 C 10.038551 5.208143 12.127062 2.794186 9.791625 31 C 11.270369 6.619395 13.398726 4.229412 10.871961 32 H 4.832632 4.221261 4.845962 5.693921 5.970424 33 H 3.239209 3.840993 6.110761 4.615216 3.884415 34 H 2.644660 4.517352 5.147154 5.954858 4.136157 35 H 6.343085 4.880192 5.736290 4.917813 6.513313 36 H 6.020105 5.791848 4.338274 6.412946 6.495575 37 H 6.910559 4.657283 5.956007 5.393511 7.551896 38 H 3.705132 5.655947 5.087988 5.587571 3.185210 39 H 4.597537 7.261054 3.369265 7.389150 4.185252 40 H 4.720479 8.515663 2.161347 9.973191 6.024611 41 H 5.585736 9.420155 2.144185 9.811624 5.310991 42 H 1.080328 6.933981 4.875609 8.211504 3.150495 43 H 7.625573 1.079879 9.813997 2.942753 8.520079 44 H 3.135364 8.552930 5.900873 8.604923 1.080400 45 H 9.182662 2.744863 11.344054 2.162148 9.658335 46 H 7.219941 4.025239 8.806456 2.146489 6.912401 47 H 10.897036 5.075218 13.184309 3.404368 10.998775 48 H 9.324454 5.884775 11.092363 3.404938 8.705358 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148834 8.073795 7.527299 8.390852 33 H 5.755562 4.825396 6.829808 6.063787 6.962676 34 H 7.021081 6.359803 8.228125 7.669747 8.514585 35 H 6.211729 4.761069 7.162924 5.941599 7.047788 36 H 7.669637 6.422058 8.738481 7.660649 8.735785 37 H 6.492801 5.654232 7.607128 6.900870 7.786332 38 H 6.947033 5.176120 7.788341 6.252186 7.487612 39 H 8.782177 6.970311 9.663043 8.043105 9.335713 40 H 11.150583 10.206544 12.381128 11.534262 12.557969 41 H 11.193359 9.448702 12.122118 10.523914 11.818883 42 H 9.268769 8.446119 10.381122 9.651260 10.555578 43 H 2.929752 4.299352 4.258230 5.300106 5.283167 44 H 9.811730 8.161097 10.523029 8.996807 10.151569 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276951 3.312129 0.000000 34 H 9.878825 2.593862 1.778320 0.000000 35 H 8.297137 3.058463 4.282397 4.730455 0.000000 36 H 10.023436 2.492838 4.743555 4.531047 1.775913 37 H 9.105246 2.474573 4.897820 4.856647 1.774434 38 H 8.654480 4.034882 2.571810 3.478963 3.480640 39 H 10.486101 4.305565 4.508528 4.617701 3.518807 40 H 13.917342 4.512081 6.141394 4.678338 6.463622 41 H 12.964232 5.796010 6.571735 6.158341 5.545976 42 H 11.835665 4.756166 3.632460 2.540782 6.741892 43 H 6.623136 5.156666 4.671492 5.291635 5.938293 44 H 11.136696 6.907494 4.774630 5.187816 7.120300 45 H 4.583693 6.828598 6.010751 7.074244 6.644176 46 H 4.597578 5.588905 4.280191 5.824768 3.959135 47 H 2.675653 8.947841 7.744593 9.086284 8.163117 48 H 2.675797 8.059324 6.514384 8.172796 6.186788 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149879 4.689413 2.394782 0.000000 40 H 4.973074 6.181354 6.023022 4.948314 0.000000 41 H 4.518760 6.285520 4.734764 2.494155 4.297952 42 H 6.246237 7.042839 4.522379 5.255242 4.317005 43 H 6.830495 5.623954 6.644431 8.318928 9.355298 44 H 7.183231 8.308083 3.709123 4.560065 6.823420 45 H 7.949822 6.655653 7.499270 9.293989 11.201524 46 H 5.630113 5.099305 4.217418 5.943333 9.439507 47 H 9.706595 8.493272 8.834684 10.723934 13.291028 48 H 7.930819 7.348401 6.307389 8.008315 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043194 0.000000 43 H 10.463364 7.604948 0.000000 44 H 5.541747 4.166382 9.360429 0.000000 45 H 11.636933 9.362777 2.295596 10.334155 0.000000 46 H 8.425463 7.825623 4.765774 7.322261 4.294798 47 H 13.175191 11.234730 4.715168 11.495809 2.455000 48 H 10.459447 10.012169 6.316037 8.902874 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0273286017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852085018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2599 192. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000531 -0.000003383 -0.000002240 2 9 0.000000364 -0.000002193 -0.000000377 3 9 -0.000000304 0.000001931 0.000000424 4 8 -0.000000259 0.000001601 0.000000618 5 7 0.000000206 -0.000000911 0.000003117 6 7 0.000000019 -0.000000387 -0.000001576 7 7 -0.000000086 0.000000481 0.000003990 8 7 0.000000271 -0.000000693 0.000005526 9 7 -0.000000292 0.000001915 -0.000000516 10 6 -0.000000014 0.000000182 0.000000158 11 6 0.000000029 -0.000000387 -0.000001728 12 6 0.000000256 -0.000001276 0.000001484 13 6 -0.000000112 0.000000657 0.000000195 14 6 -0.000000250 0.000001123 -0.000003000 15 6 0.000000169 -0.000001182 -0.000001796 16 6 0.000000075 -0.000000553 -0.000000059 17 6 -0.000000369 0.000002318 0.000000579 18 6 0.000000194 -0.000001485 -0.000001727 19 6 0.000000056 -0.000000151 0.000000029 20 6 -0.000000462 0.000002766 0.000000625 21 6 0.000000413 -0.000001574 0.000004093 22 6 0.000000501 -0.000003164 -0.000002069 23 6 -0.000000280 0.000001530 0.000000329 24 6 0.000000114 -0.000000767 -0.000001479 25 6 -0.000000012 0.000000584 0.000005398 26 6 0.000000288 -0.000001731 -0.000001946 27 6 -0.000000154 0.000000913 -0.000000814 28 6 0.000000155 -0.000001006 -0.000001766 29 6 -0.000000208 0.000001568 -0.000000476 30 6 -0.000000073 0.000000638 -0.000001007 31 6 -0.000000412 0.000001240 -0.000000628 32 1 0.000000191 -0.000001346 -0.000002119 33 1 0.000000274 -0.000001439 0.000001577 34 1 0.000000446 -0.000002490 0.000001035 35 1 -0.000000410 0.000002111 -0.000002646 36 1 -0.000000343 0.000001693 -0.000002970 37 1 -0.000000202 0.000000682 -0.000004316 38 1 -0.000000276 0.000001743 0.000001846 39 1 -0.000000549 0.000003269 0.000000748 40 1 0.000000185 -0.000001139 -0.000000209 41 1 -0.000000678 0.000004079 0.000000883 42 1 0.000000553 -0.000002770 0.000003633 43 1 0.000000686 -0.000004243 -0.000002243 44 1 -0.000000150 0.000001574 0.000006369 45 1 0.000000453 -0.000002994 -0.000002512 46 1 -0.000000289 0.000001605 -0.000000428 47 1 0.000000248 -0.000001779 -0.000002052 48 1 -0.000000493 0.000002842 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001754 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 0.000000038 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.23D-11 DEPred=-3.85D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.50656444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 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0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.286186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702639 2.596023 2 9 0 -3.549736 -0.996905 1.767335 3 9 0 -6.992074 -0.956241 -1.398014 4 8 0 -0.814860 0.235591 -1.266439 5 7 0 -2.117988 2.018921 0.700399 6 7 0 1.555444 -1.053182 0.250006 7 7 0 -1.848174 2.725547 -0.421951 8 7 0 -3.657541 3.572048 0.623986 9 7 0 8.632061 0.992282 -1.669874 10 6 0 -1.513918 -0.222740 -0.135146 11 6 0 -0.878890 -1.581464 0.288208 12 6 0 -1.366029 0.817229 1.003256 13 6 0 -2.998721 -0.432975 -0.467663 14 6 0 -0.818772 -2.562059 -0.887490 15 6 0 0.489167 -1.409258 0.897561 16 6 0 -3.943088 -0.804511 0.487838 17 6 0 -3.470897 -0.248777 -1.767167 18 6 0 2.658560 -0.984798 1.075104 19 6 0 -5.286274 -0.986575 0.208993 20 6 0 -4.810137 -0.420920 -2.100102 21 6 0 -3.202392 2.529644 1.300664 22 6 0 2.416980 -1.301281 2.383376 23 6 0 -5.695608 -0.786906 -1.100021 24 6 0 3.953517 -0.574081 0.498796 25 6 0 -2.798462 3.644442 -0.421805 26 6 0 5.151762 -0.726349 1.207608 27 6 0 3.989662 -0.016979 -0.785351 28 6 0 6.357024 -0.323134 0.655849 29 6 0 5.189566 0.387734 -1.348608 30 6 0 6.378881 0.237077 -0.626861 31 6 0 7.624964 0.654467 -1.203867 32 1 0 -1.530685 -1.998298 1.060821 33 1 0 -0.311711 1.081038 1.105848 34 1 0 -1.733437 0.429171 1.952125 35 1 0 -0.159698 -2.178722 -1.667189 36 1 0 -1.814755 -2.714486 -1.309965 37 1 0 -0.436477 -3.527467 -0.547862 38 1 0 -1.011859 1.182587 -1.366743 39 1 0 -2.757877 0.030816 -2.532854 40 1 0 -5.983274 -1.271797 0.986495 41 1 0 -5.164119 -0.275503 -3.113355 42 1 0 -3.611511 2.120432 2.212955 43 1 0 3.101840 -1.308153 3.218275 44 1 0 -2.866368 4.390500 -1.200298 45 1 0 5.152429 -1.174205 2.195071 46 1 0 3.063240 0.096739 -1.335550 47 1 0 7.280167 -0.445798 1.210599 48 1 0 5.209113 0.820755 -2.342244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754637 4.676620 0.000000 4 O 4.600389 4.266424 6.292516 0.000000 5 N 5.073550 3.504777 6.083720 2.957509 0.000000 6 N 2.560130 5.326192 8.705483 3.094976 4.809862 7 N 5.960947 4.641652 6.400623 2.825027 1.353436 8 N 7.158804 4.711072 5.976034 4.773519 2.188211 9 N 9.348242 12.812784 15.747515 9.485760 11.056027 10 C 3.851195 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372226 2.392219 3.829887 12 C 3.662990 2.939979 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855145 14 C 3.920976 4.117762 6.399136 2.823200 5.019435 15 C 1.745161 4.152020 7.838613 3.014781 4.311442 16 C 5.233940 1.352351 3.588283 3.734315 3.368671 17 C 6.250859 3.613670 3.610466 2.745884 3.614098 18 C 2.534430 6.246781 9.962523 4.363120 5.654922 19 C 6.542091 2.333259 2.343746 4.864580 4.394602 20 C 7.399409 4.108216 2.353794 4.133793 4.587297 21 C 5.942302 3.574210 5.813428 4.189631 1.340555 22 C 1.715645 6.006151 10.146342 5.111546 5.867034 23 C 7.497142 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621468 11.115300 5.148693 6.605110 25 C 7.097844 5.186410 6.301242 4.033405 2.089188 26 C 4.705953 8.723678 12.422353 6.530452 7.787363 27 C 4.968841 8.019912 11.038845 4.835149 6.607249 28 C 6.079920 9.991660 13.521006 7.446025 8.792784 29 C 6.287148 9.380924 12.255655 6.006915 7.762703 30 C 6.759632 10.287484 13.446231 7.222117 8.782561 31 C 8.190714 11.680282 14.706797 8.450443 10.020632 32 H 2.775464 2.361889 6.079352 3.304361 4.075890 33 H 3.335195 3.903872 7.419372 2.568206 2.075247 34 H 3.345024 2.316631 6.387179 3.352672 2.059612 35 H 4.387731 4.968400 6.946098 2.533524 5.201979 36 H 4.787806 3.928106 5.468438 3.115227 5.151568 37 H 3.827752 4.632090 7.092941 3.849693 5.928580 38 H 5.213116 4.584043 6.351263 0.972456 2.489188 39 H 6.457838 4.491645 4.493392 2.328317 3.849149 40 H 6.948553 2.570484 2.608282 5.836132 5.084400 41 H 8.352195 5.191126 2.597541 4.752723 5.393331 42 H 5.821946 3.149633 5.825223 4.845624 2.128084 43 H 2.452567 6.815099 11.105002 6.151125 6.682494 44 H 8.044095 6.188535 6.756343 4.634256 3.130033 45 H 4.439709 8.714474 12.666756 7.041172 8.080164 46 H 4.897774 7.386163 10.110490 3.881200 5.889397 47 H 6.780733 10.858198 14.517654 8.492906 9.729360 48 H 7.108158 9.844286 12.366012 6.147197 8.023696 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695645 12.765238 0.000000 10 C 3.202961 2.981004 4.424005 10.333080 0.000000 11 C 2.491290 4.471485 5.864497 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350752 1.548989 13 C 4.651895 3.361861 4.203087 11.779293 1.536036 14 C 3.034388 5.406956 6.926069 10.127373 2.553754 15 C 1.297330 4.929592 6.487174 8.869376 2.546891 16 C 5.509288 4.204485 4.387977 12.884819 2.574380 17 C 5.475414 3.645469 4.511225 12.166811 2.548321 18 C 1.379249 6.026482 7.801377 6.864871 4.410784 19 C 6.842165 5.098870 4.858604 14.183302 3.864265 20 C 6.814938 4.635695 4.969197 13.523125 3.842576 21 C 6.047936 2.199929 1.323503 12.298042 3.533852 22 C 2.314101 6.502056 7.984021 7.766369 4.791467 23 C 7.380463 5.253557 5.111398 14.448956 4.328487 24 C 2.458086 6.737576 8.668002 5.389378 5.515266 25 C 6.440148 1.321899 1.355336 11.800359 4.085013 26 C 3.735950 7.973088 9.819401 4.831777 6.818203 27 C 2.840968 6.460173 8.564290 4.832479 5.545674 28 C 4.873690 8.819376 10.745463 3.509287 7.911225 29 C 4.223582 7.473543 9.607408 3.509908 6.839727 30 C 5.069439 8.597611 10.649715 2.595193 7.921458 31 C 6.470617 9.728366 11.796112 1.159968 9.242879 32 H 3.327891 4.961262 5.978553 10.939911 2.140846 33 H 2.962031 2.720165 4.199036 9.365018 2.164533 34 H 3.988899 3.304957 3.917116 10.994522 2.197698 35 H 2.807880 5.334175 7.110256 9.346138 2.829652 36 H 4.068376 5.512136 6.830558 11.090790 2.771191 37 H 3.275123 6.411625 7.883628 10.194382 3.500348 38 H 3.768764 1.993184 4.083156 9.650559 1.934901 39 H 5.246342 3.541899 4.828598 11.462977 2.713067 40 H 7.577763 5.921279 5.385469 15.026323 4.725859 41 H 7.554437 5.219718 5.571457 13.929303 4.711315 42 H 6.373572 3.227732 2.152702 12.893958 3.924785 43 H 3.356631 7.350144 8.731319 7.731063 5.807648 44 H 7.161667 2.101098 2.150310 11.999261 4.923988 45 H 4.090992 8.430024 10.129698 5.633764 7.125684 46 H 2.471792 5.645111 7.815782 5.650268 4.742722 47 H 5.836446 9.800472 11.667076 3.491821 8.899253 48 H 4.855996 7.557848 9.746061 3.492574 7.152574 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532138 3.910754 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393862 3.839512 4.492045 17 C 3.566387 3.638967 1.394844 3.627516 4.912188 18 C 3.672707 4.410191 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862407 5.831681 20 C 4.744005 4.798513 2.438489 4.688912 6.168096 21 C 4.829589 2.528447 3.456236 6.032835 5.413413 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194215 6.529096 24 C 4.940782 5.521575 7.020510 5.352437 3.585841 25 C 5.612394 3.475025 4.082589 6.531209 6.171638 26 C 6.159974 6.701193 8.326042 6.588363 4.722530 27 C 5.225222 5.707753 7.007958 5.441406 4.126027 28 C 7.353708 7.814517 9.423604 7.673769 5.972424 29 C 6.586583 6.977934 8.276332 6.709250 5.510736 30 C 7.537884 7.935836 9.402858 7.727179 6.302620 31 C 8.918588 9.259365 10.704541 9.041172 7.719751 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863496 4.224628 3.071139 35 H 2.167379 4.190732 3.542111 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726330 38 H 3.224363 2.424009 2.714039 3.780124 3.754705 39 H 3.753456 3.880691 2.130287 3.631853 4.938102 40 H 5.161224 5.067866 3.424289 5.643464 6.474511 41 H 5.624887 5.706666 3.422490 5.391184 7.023709 42 H 4.987575 2.864246 3.752481 6.271991 5.568171 43 H 4.950375 5.420831 7.181151 5.813844 3.495998 44 H 6.467616 4.458131 4.880592 7.254555 7.021240 45 H 6.338675 6.919286 8.607021 6.861745 4.846111 46 H 4.581849 5.060390 6.146641 4.726519 3.725676 47 H 8.289195 8.740419 10.415002 8.629794 6.866144 48 H 7.053632 7.377322 8.512017 7.063649 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796358 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510827 4.147686 6.837612 4.230615 4.780782 22 C 6.655096 7.280238 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899974 7.769320 1.475714 9.253533 9.142174 25 C 4.683034 4.173647 7.310930 5.294661 4.836392 26 C 9.123621 9.133871 2.510061 10.488924 10.501126 27 C 8.072778 7.528455 2.483908 9.379330 8.906638 28 C 10.312724 10.122479 3.780504 11.670742 11.502622 29 C 9.391451 8.693904 3.763538 10.679798 10.060454 30 C 10.434103 9.927461 4.269713 11.758904 11.304757 31 C 11.781779 11.146806 5.704916 13.091572 12.513649 32 H 2.751931 3.850034 4.310123 3.981663 4.820203 33 H 4.138132 4.472480 3.618167 5.461287 5.724494 34 H 2.923810 4.160710 4.696607 4.203034 5.158418 35 H 4.565812 3.833891 4.109526 5.587759 4.990377 36 H 3.377854 3.005255 5.356391 4.164655 3.854487 37 H 4.558891 4.630791 4.321856 5.527160 5.584710 38 H 3.997516 2.873328 4.912449 5.045675 4.187597 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839188 2.163316 8.901719 3.399786 1.083112 42 H 3.411930 4.634037 7.088791 4.058841 5.147585 43 H 7.572315 8.317319 2.212292 8.917379 9.574534 44 H 5.567519 4.712715 8.037171 6.062588 5.266653 45 H 9.261735 9.535066 2.740361 10.627616 10.875139 46 H 7.295590 6.557486 2.672965 8.559998 7.927331 47 H 11.252222 11.157566 4.654903 12.617887 12.535422 48 H 9.716668 8.764542 4.630725 10.951183 10.098800 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793633 8.843795 0.000000 24 C 7.841118 2.537993 9.783001 0.000000 25 C 2.091132 7.715572 5.337629 8.014528 0.000000 26 C 8.966718 3.031833 11.090277 1.400496 9.217638 27 C 7.909639 3.763455 9.720919 1.400251 7.721192 28 C 9.996828 4.411924 12.188688 2.421671 10.036231 29 C 9.057118 4.946485 10.951191 2.421943 8.676042 30 C 10.038526 5.208141 12.127065 2.794186 9.791620 31 C 11.270342 6.619393 13.398730 4.229411 10.871954 32 H 4.832638 4.221260 4.845956 5.693921 5.970423 33 H 3.239205 3.840999 6.110763 4.615203 3.884417 34 H 2.644658 4.517345 5.147158 5.954840 4.136156 35 H 6.343094 4.880189 5.736299 4.917815 6.513317 36 H 6.020117 5.791847 4.338278 6.412948 6.495574 37 H 6.910566 4.657282 5.956006 5.393517 7.551897 38 H 3.705140 5.655964 5.087981 5.587582 3.185215 39 H 4.597564 7.261057 3.369265 7.389155 4.185268 40 H 4.720483 8.515657 2.161347 9.973188 6.024596 41 H 5.585766 9.420156 2.144185 9.811629 5.311002 42 H 1.080328 6.933965 4.875642 8.211479 3.150494 43 H 7.625566 1.079879 9.813994 2.942751 8.520091 44 H 3.135364 8.552944 5.900863 8.604930 1.080400 45 H 9.182673 2.744866 11.344052 2.162148 9.658367 46 H 7.219889 4.025235 8.806459 2.146489 6.912357 47 H 10.897036 5.075219 13.184310 3.404368 10.998798 48 H 9.324404 5.884771 11.092369 3.404938 8.705318 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804005 6.148838 8.073793 7.527302 8.390852 33 H 5.755565 4.825358 6.829804 6.063751 6.962655 34 H 7.021075 6.359771 8.228114 7.669715 8.514563 35 H 6.211719 4.761088 7.162917 5.941617 7.047793 36 H 7.669629 6.422073 8.738476 7.660664 8.735790 37 H 6.492792 5.654258 7.607124 6.900895 7.786343 38 H 6.947052 5.176117 7.788358 6.252183 7.487620 39 H 8.782183 6.970318 9.663050 8.043114 9.335722 40 H 11.150580 10.206541 12.381125 11.534259 12.557966 41 H 11.193363 9.448712 12.122125 10.523926 11.818894 42 H 9.268756 8.446077 10.381103 9.651215 10.555545 43 H 2.929754 4.299347 4.258229 5.300100 5.283162 44 H 9.811756 8.161079 10.523051 8.996789 10.151571 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276929 3.312135 0.000000 34 H 9.878801 2.593865 1.778320 0.000000 35 H 8.297143 3.058463 4.282391 4.730454 0.000000 36 H 10.023442 2.492839 4.743553 4.531051 1.775913 37 H 9.105259 2.474572 4.897820 4.856648 1.774434 38 H 8.654487 4.034882 2.571814 3.478965 3.480638 39 H 10.486111 4.305555 4.508531 4.617705 3.518802 40 H 13.917339 4.512082 6.141393 4.678338 6.463636 41 H 12.964244 5.796000 6.571738 6.158346 5.545978 42 H 11.835629 4.756174 3.632453 2.540779 6.741903 43 H 6.623131 5.156666 4.671500 5.291629 5.938290 44 H 11.136696 6.907492 4.774633 5.187815 7.120303 45 H 4.583693 6.828591 6.010769 7.074248 6.644155 46 H 4.597578 5.588910 4.280135 5.824726 3.959171 47 H 2.675652 8.947837 7.744598 9.086280 8.163105 48 H 2.675797 8.059329 6.514337 8.172757 6.186816 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979327 4.815209 0.000000 39 H 3.149861 4.689401 2.394780 0.000000 40 H 4.973091 6.181364 6.023015 4.948314 0.000000 41 H 4.518749 6.285510 4.734759 2.494156 4.297952 42 H 6.246258 7.042849 4.522388 5.255273 4.317023 43 H 6.830494 5.623952 6.644449 8.318931 9.355291 44 H 7.183226 8.308083 3.709126 4.560078 6.823399 45 H 7.949804 6.655628 7.499295 9.293992 11.201520 46 H 5.630140 5.099347 4.217401 5.943340 9.439502 47 H 9.706585 8.493260 8.834705 10.723942 13.291026 48 H 7.930842 7.348438 6.307378 8.008325 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043234 0.000000 43 H 10.463365 7.604930 0.000000 44 H 5.541753 4.166382 9.360446 0.000000 45 H 11.636933 9.362777 2.295605 10.334194 0.000000 46 H 8.425473 7.825569 4.765767 7.322222 4.294798 47 H 13.175198 11.234719 4.715170 11.495842 2.455001 48 H 10.459462 10.012114 6.316029 8.902838 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0273483565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852282717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2274 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2610 2156. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000608 -0.000003401 -0.000002147 2 9 0.000000393 -0.000002219 -0.000000359 3 9 -0.000000420 0.000001939 0.000000376 4 8 -0.000000297 0.000001660 0.000000568 5 7 0.000000240 -0.000000705 0.000003297 6 7 -0.000000118 -0.000000375 -0.000001603 7 7 -0.000000070 0.000000528 0.000004297 8 7 0.000000139 -0.000000521 0.000005526 9 7 -0.000000335 0.000001826 -0.000000476 10 6 -0.000000138 0.000000194 0.000000202 11 6 -0.000000040 -0.000000268 -0.000001712 12 6 0.000000203 -0.000001295 0.000001421 13 6 -0.000000151 0.000000551 0.000000441 14 6 -0.000000245 0.000001186 -0.000002909 15 6 0.000000306 -0.000001232 -0.000001995 16 6 0.000000249 -0.000000487 -0.000000382 17 6 -0.000000348 0.000002280 0.000000596 18 6 0.000000311 -0.000001480 -0.000001699 19 6 -0.000000069 -0.000000195 -0.000000059 20 6 -0.000000419 0.000002826 0.000000560 21 6 0.000000473 -0.000001998 0.000003931 22 6 0.000000417 -0.000003165 -0.000002073 23 6 -0.000000186 0.000001471 0.000000559 24 6 0.000000060 -0.000000762 -0.000001548 25 6 0.000000070 0.000000582 0.000005138 26 6 0.000000194 -0.000001689 -0.000001909 27 6 -0.000000196 0.000000757 -0.000000642 28 6 0.000000200 -0.000001009 -0.000001713 29 6 -0.000000278 0.000001588 -0.000000625 30 6 -0.000000151 0.000000511 -0.000000845 31 6 -0.000000122 0.000001470 -0.000000827 32 1 0.000000184 -0.000001379 -0.000002117 33 1 0.000000254 -0.000001463 0.000001547 34 1 0.000000498 -0.000002477 0.000001031 35 1 -0.000000421 0.000002095 -0.000002648 36 1 -0.000000348 0.000001689 -0.000002971 37 1 -0.000000186 0.000000662 -0.000004310 38 1 -0.000000194 0.000001707 0.000001849 39 1 -0.000000567 0.000003319 0.000000763 40 1 0.000000209 -0.000001147 -0.000000209 41 1 -0.000000683 0.000004108 0.000000884 42 1 0.000000540 -0.000002802 0.000003617 43 1 0.000000644 -0.000004233 -0.000002226 44 1 -0.000000154 0.000001623 0.000006381 45 1 0.000000466 -0.000002926 -0.000002519 46 1 -0.000000297 0.000001590 -0.000000448 47 1 0.000000249 -0.000001741 -0.000002043 48 1 -0.000000471 0.000002804 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001755 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 0.000000064 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.18D-11 DEPred=-1.29D-11 R=-9.19D-01 Trust test=-9.19D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.10722854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75685 -0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35650 0.00000 0.00000 0.00001 0.00001 1.35651 D8 3.03736 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02817 -0.00000 0.00000 -0.00001 -0.00001 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12130 -0.00000 0.00000 -0.00001 -0.00001 3.12129 D13 1.97291 -0.00000 0.00000 -0.00001 -0.00001 1.97290 D14 -2.22409 -0.00000 0.00000 -0.00002 -0.00002 -2.22411 D15 -0.16080 -0.00000 0.00000 -0.00002 -0.00002 -0.16081 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 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-2.97184 D47 1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20420 D48 -3.07063 -0.00000 0.00000 -0.00001 -0.00001 -3.07064 D49 0.06471 -0.00000 0.00000 -0.00001 -0.00001 0.06471 D50 1.14977 -0.00000 0.00000 -0.00001 -0.00001 1.14976 D51 -1.99808 -0.00000 0.00000 -0.00001 -0.00001 -1.99808 D52 -0.96892 0.00000 0.00000 -0.00001 -0.00001 -0.96892 D53 2.16643 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.11855 -0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98377 -0.00000 0.00000 -0.00001 -0.00001 -0.98377 D56 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00001 -0.00001 -1.07227 D58 3.10860 0.00000 0.00000 -0.00001 -0.00001 3.10859 D59 1.02079 0.00000 0.00000 -0.00001 -0.00001 1.02078 D60 -3.12403 -0.00000 0.00000 -0.00001 -0.00001 -3.12403 D61 1.05684 -0.00000 0.00000 -0.00001 -0.00001 1.05683 D62 -1.03097 -0.00000 0.00000 -0.00001 -0.00001 -1.03098 D63 1.93016 -0.00000 0.00000 -0.00001 -0.00001 1.93015 D64 -1.22182 -0.00000 0.00000 -0.00001 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-0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92649 -0.00000 0.00000 -0.00008 -0.00008 -2.92657 D90 0.21674 -0.00000 0.00000 -0.00008 -0.00008 0.21666 D91 0.22983 -0.00000 0.00000 -0.00008 -0.00008 0.22974 D92 -2.91012 -0.00000 0.00000 -0.00008 -0.00008 -2.91021 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00001 0.00001 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.627598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702626 2.596023 2 9 0 -3.549746 -0.996940 1.767318 3 9 0 -6.992063 -0.956246 -1.398053 4 8 0 -0.814856 0.235617 -1.266417 5 7 0 -2.118002 2.018919 0.700435 6 7 0 1.555446 -1.053178 0.250004 7 7 0 -1.848172 2.725566 -0.421898 8 7 0 -3.657561 3.572040 0.624023 9 7 0 8.632069 0.992232 -1.669909 10 6 0 -1.513920 -0.222731 -0.135135 11 6 0 -0.878889 -1.581456 0.288206 12 6 0 -1.366043 0.817224 1.003282 13 6 0 -2.998720 -0.432968 -0.467665 14 6 0 -0.818768 -2.562041 -0.887499 15 6 0 0.489168 -1.409252 0.897559 16 6 0 -3.943091 -0.804528 0.487822 17 6 0 -3.470888 -0.248751 -1.767169 18 6 0 2.658563 -0.984791 1.075103 19 6 0 -5.286274 -0.986597 0.208965 20 6 0 -4.810124 -0.420897 -2.100116 21 6 0 -3.202420 2.529624 1.300688 22 6 0 2.416979 -1.301268 2.383376 23 6 0 -5.695600 -0.786908 -1.100047 24 6 0 3.953520 -0.574081 0.498791 25 6 0 -2.798464 3.644457 -0.421752 26 6 0 5.151755 -0.726259 1.207639 27 6 0 3.989677 -0.017078 -0.785398 28 6 0 6.357018 -0.323057 0.655872 29 6 0 5.189582 0.387622 -1.348664 30 6 0 6.378887 0.237053 -0.626881 31 6 0 7.624970 0.654430 -1.203897 32 1 0 -1.530682 -1.998299 1.060816 33 1 0 -0.311726 1.081035 1.105884 34 1 0 -1.733456 0.429152 1.952143 35 1 0 -0.159701 -2.178694 -1.667199 36 1 0 -1.814752 -2.714473 -1.309971 37 1 0 -0.436464 -3.527450 -0.547881 38 1 0 -1.011850 1.182616 -1.366707 39 1 0 -2.757866 0.030862 -2.532847 40 1 0 -5.983277 -1.271837 0.986458 41 1 0 -5.164101 -0.275463 -3.113369 42 1 0 -3.611554 2.120393 2.212965 43 1 0 3.101837 -1.308141 3.218277 44 1 0 -2.866360 4.390528 -1.200233 45 1 0 5.152416 -1.174032 2.195139 46 1 0 3.063263 0.096573 -1.335625 47 1 0 7.280152 -0.445651 1.210652 48 1 0 5.209137 0.820566 -2.342333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600375 4.266424 6.292516 0.000000 5 N 5.073534 3.504788 6.083727 2.957509 0.000000 6 N 2.560130 5.326199 8.705482 3.094973 4.809874 7 N 5.960923 4.641667 6.400643 2.825030 1.353436 8 N 7.158791 4.711085 5.976041 4.773515 2.188211 9 N 9.348247 12.812804 15.747507 9.485760 11.056067 10 C 3.851187 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372225 2.392219 3.829887 12 C 3.662975 2.939983 6.368964 2.406991 1.449562 13 C 5.014517 2.369988 4.133550 2.419561 2.855148 14 C 3.920982 4.117746 6.399126 2.823205 5.019436 15 C 1.745161 4.152025 7.838614 3.014774 4.311444 16 C 5.233944 1.352351 3.588283 3.734315 3.368680 17 C 6.250858 3.613670 3.610466 2.745883 3.614098 18 C 2.534431 6.246792 9.962525 4.363112 5.654928 19 C 6.542098 2.333259 2.343747 4.864580 4.394612 20 C 7.399411 4.108215 2.353794 4.133792 4.587299 21 C 5.942292 3.574218 5.813423 4.189625 1.340555 22 C 1.715644 6.006159 10.146345 5.111532 5.867025 23 C 7.497147 3.587561 1.341007 4.989479 4.890154 24 C 3.981742 7.621481 11.115298 5.148687 6.605125 25 C 7.097824 5.186427 6.301262 4.033404 2.089188 26 C 4.705954 8.723682 12.422352 6.530436 7.787337 27 C 4.968844 8.019937 11.038840 4.835160 6.607324 28 C 6.079921 9.991667 13.521003 7.446012 8.792770 29 C 6.287152 9.380949 12.255647 6.006924 7.762777 30 C 6.759636 10.287501 13.446225 7.222114 8.782592 31 C 8.190719 11.680300 14.706788 8.450442 10.020669 32 H 2.775465 2.361882 6.079359 3.304361 4.075887 33 H 3.335170 3.903876 7.419374 2.568206 2.075246 34 H 3.345014 2.316637 6.387182 3.352672 2.059613 35 H 4.387739 4.968385 6.946077 2.533526 5.201979 36 H 4.787810 3.928082 5.468425 3.115240 5.151572 37 H 3.827761 4.632078 7.092937 3.849695 5.928580 38 H 5.213094 4.584048 6.351273 0.972456 2.489187 39 H 6.457835 4.491645 4.493391 2.328317 3.849145 40 H 6.948560 2.570483 2.608283 5.836132 5.084411 41 H 8.352196 5.191126 2.597541 4.752722 5.393331 42 H 5.821942 3.149633 5.825204 4.845616 2.128083 43 H 2.452564 6.815107 11.105006 6.151110 6.682482 44 H 8.044072 6.188554 6.756371 4.634257 3.130034 45 H 4.439709 8.714472 12.666761 7.041151 8.080102 46 H 4.897780 7.386198 10.110485 3.881228 5.889521 47 H 6.780733 10.858199 14.517651 8.492888 9.729323 48 H 7.108162 9.844318 12.366002 6.147215 8.023805 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612381 10.695673 12.765286 0.000000 10 C 3.202965 2.981008 4.424003 10.333090 0.000000 11 C 2.491290 4.471487 5.864496 10.045715 1.558402 12 C 3.549779 2.430093 3.603318 10.350788 1.548989 13 C 4.651896 3.361873 4.203087 11.779296 1.536036 14 C 3.034382 5.406962 6.926066 10.127356 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509292 4.204502 4.387986 12.884827 2.574380 17 C 5.475412 3.645480 4.511218 12.166802 2.548321 18 C 1.379250 6.026476 7.801384 6.864873 4.410785 19 C 6.842167 5.098890 4.858615 14.183306 3.864265 20 C 6.814935 4.635710 4.969193 13.523112 3.842575 21 C 6.047950 2.199928 1.323503 12.298095 3.533847 22 C 2.314100 6.502035 7.984015 7.766376 4.791462 23 C 7.380462 5.253576 5.111403 14.448950 4.328487 24 C 2.458085 6.737578 8.668019 5.389380 5.515270 25 C 6.440153 1.321899 1.355337 11.800393 4.085014 26 C 3.735957 7.973045 9.819370 4.831777 6.818197 27 C 2.840957 6.460240 8.564373 4.832480 5.545694 28 C 4.873695 8.819344 10.745445 3.509287 7.911222 29 C 4.223575 7.473610 9.607494 3.509910 6.839746 30 C 5.069438 8.597628 10.649750 2.595194 7.921465 31 C 6.470615 9.728388 11.796153 1.159968 9.242887 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962048 2.720159 4.199036 9.365062 2.164533 34 H 3.988917 3.304957 3.917119 10.994563 2.197698 35 H 2.807879 5.334179 7.110250 9.346122 2.829650 36 H 4.068373 5.512151 6.830557 11.090775 2.771194 37 H 3.275110 6.411629 7.883627 10.194349 3.500348 38 H 3.768758 1.993187 4.083153 9.650561 1.934901 39 H 5.246339 3.541904 4.828584 11.462962 2.713067 40 H 7.577765 5.921300 5.385486 15.026331 4.725859 41 H 7.554432 5.219730 5.571449 13.929283 4.711314 42 H 6.373591 3.227731 2.152703 12.894019 3.924776 43 H 3.356632 7.350119 8.731310 7.731076 5.807642 44 H 7.161669 2.101098 2.150310 11.999286 4.923991 45 H 4.091008 8.429945 10.129625 5.633762 7.125671 46 H 2.471773 5.645236 7.815918 5.650269 4.742757 47 H 5.836453 9.800414 11.667028 3.491821 8.899244 48 H 4.855984 7.557956 9.746190 3.492576 7.152600 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910753 3.075939 0.000000 15 C 1.507497 2.900031 3.870701 2.495206 0.000000 16 C 3.167459 3.088195 1.393861 3.839499 4.492048 17 C 3.566389 3.638966 1.394844 3.627516 4.912188 18 C 3.672707 4.410200 5.889778 4.293176 2.217647 19 C 4.448053 4.387814 2.448926 4.862393 5.831683 20 C 4.744006 4.798512 2.438489 4.688909 6.168096 21 C 4.829585 2.528447 3.456229 6.032828 5.413417 22 C 3.915480 4.550156 6.181599 4.770559 2.436343 23 C 5.075358 5.073687 2.792552 5.194205 6.529097 24 C 4.940782 5.521593 7.020512 5.352431 3.585841 25 C 5.612395 3.475025 4.082598 6.531212 6.171635 26 C 6.159982 6.701178 8.326037 6.588387 4.722535 27 C 5.225212 5.707817 7.007967 5.441361 4.126021 28 C 7.353714 7.814513 9.423601 7.673784 5.972428 29 C 6.586573 6.977996 8.276340 6.709207 5.510731 30 C 7.537882 7.935866 9.402860 7.727166 6.302620 31 C 8.918586 9.259398 10.704543 9.041156 7.719751 32 H 1.093397 2.820919 2.634701 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183619 2.624187 34 H 2.746182 1.089004 2.863497 4.224625 3.071146 35 H 2.167379 4.190734 3.542099 1.090530 2.755187 36 H 2.171114 4.245628 2.704907 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726326 38 H 3.224362 2.424007 2.714045 3.780129 3.754694 39 H 3.753460 3.880689 2.130288 3.631861 4.938101 40 H 5.161220 5.067870 3.424289 5.643446 6.474514 41 H 5.624889 5.706665 3.422490 5.391183 7.023708 42 H 4.987568 2.864245 3.752465 6.271978 5.568178 43 H 4.950374 5.420824 7.181148 5.813847 3.495997 44 H 6.467619 4.458131 4.880604 7.254561 7.021235 45 H 6.338693 6.919243 8.607015 6.861798 4.846124 46 H 4.581831 5.060492 6.146658 4.726438 3.725665 47 H 8.289204 8.740397 10.414995 8.629824 6.866150 48 H 7.053616 7.377408 8.512029 7.063584 6.143866 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630175 6.796355 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510828 4.147673 6.837625 4.230616 4.780769 22 C 6.655100 7.280233 1.367515 8.010442 8.550309 23 C 2.364938 2.384116 8.634956 1.385979 1.384980 24 C 7.899980 7.769315 1.475714 9.253537 9.142168 25 C 4.683050 4.173651 7.310926 5.294682 4.836402 26 C 9.123622 9.133864 2.510062 10.488926 10.501120 27 C 8.072792 7.528452 2.483908 9.379338 8.906630 28 C 10.312725 10.122470 3.780506 11.670744 11.502614 29 C 9.391465 8.693898 3.763538 10.679805 10.060443 30 C 10.434111 9.927453 4.269715 11.758908 11.304746 31 C 11.781786 11.146797 5.704917 13.091576 12.513637 32 H 2.751932 3.850042 4.310124 3.981666 4.820211 33 H 4.138134 4.472479 3.618176 5.461290 5.724493 34 H 2.923814 4.160710 4.696623 4.203038 5.158418 35 H 4.565795 3.833880 4.109530 5.587739 4.990361 36 H 3.377835 3.005262 5.356391 4.164635 3.854488 37 H 4.558883 4.630795 4.321849 5.527151 5.584712 38 H 3.997523 2.873335 4.912434 5.045684 4.187605 39 H 3.350683 1.082981 6.586847 3.865954 2.145485 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411920 4.634015 7.088812 4.058828 5.147562 43 H 7.572319 8.317314 2.212294 8.917385 9.574531 44 H 5.567539 4.712726 8.037162 6.062615 5.266671 45 H 9.261733 9.535062 2.740364 10.627618 10.875139 46 H 7.295611 6.557486 2.672965 8.560011 7.927323 47 H 11.252220 11.157556 4.654904 12.617886 12.535413 48 H 9.716685 8.764536 4.630725 10.951192 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793627 8.843797 0.000000 24 C 7.841141 2.537994 9.783000 0.000000 25 C 2.091133 7.715555 5.337646 8.014533 0.000000 26 C 8.966698 3.031830 11.090275 1.400497 9.217595 27 C 7.909723 3.763462 9.720917 1.400251 7.721265 28 C 9.996822 4.411924 12.188684 2.421672 10.036199 29 C 9.057204 4.946493 10.951188 2.421944 8.676117 30 C 10.038568 5.208146 12.127061 2.794187 9.791641 31 C 11.270389 6.619399 13.398724 4.229413 10.871981 32 H 4.832632 4.221261 4.845962 5.693921 5.970425 33 H 3.239208 3.840987 6.110764 4.615224 3.884414 34 H 2.644660 4.517348 5.147159 5.954864 4.136158 35 H 6.343086 4.880196 5.736280 4.917813 6.513316 36 H 6.020109 5.791848 4.338266 6.412945 6.495583 37 H 6.910561 4.657283 5.956003 5.393502 7.551900 38 H 3.705135 5.655941 5.087991 5.587572 3.185214 39 H 4.597547 7.261049 3.369265 7.389146 4.185264 40 H 4.720488 8.515665 2.161347 9.973194 6.024619 41 H 5.585751 9.420151 2.144186 9.811620 5.311008 42 H 1.080328 6.933975 4.875623 8.211511 3.150495 43 H 7.625565 1.079879 9.813996 2.942756 8.520070 44 H 3.135365 8.552921 5.900888 8.604928 1.080400 45 H 9.182614 2.744856 11.344054 2.162149 9.658284 46 H 7.220019 4.025246 8.806459 2.146489 6.912488 47 H 10.897004 5.075215 13.184306 3.404368 10.998737 48 H 9.324526 5.884781 11.092364 3.404938 8.705439 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804014 6.148829 8.073799 7.527294 8.390852 33 H 5.755544 4.825440 6.829798 6.063829 6.962692 34 H 7.021068 6.359836 8.228118 7.669779 8.514598 35 H 6.211749 4.761039 7.162938 5.941572 7.047782 36 H 7.669653 6.422033 8.738492 7.660626 8.735779 37 H 6.492820 5.654189 7.607139 6.900829 7.786317 38 H 6.947019 5.176143 7.788330 6.252207 7.487617 39 H 8.782173 6.970309 9.663038 8.043102 9.335709 40 H 11.150583 10.206552 12.381129 11.534269 12.557973 41 H 11.193355 9.448696 12.122113 10.523907 11.818877 42 H 9.268747 8.446163 10.381108 9.651304 10.555595 43 H 2.929747 4.299363 4.258229 5.300117 5.283174 44 H 9.811703 8.161147 10.523009 8.996860 10.151584 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276969 3.312126 0.000000 34 H 9.878840 2.593858 1.778320 0.000000 35 H 8.297129 3.058463 4.282398 4.730455 0.000000 36 H 10.023428 2.492836 4.743556 4.531046 1.775912 37 H 9.105229 2.474574 4.897818 4.856645 1.774433 38 H 8.654486 4.034882 2.571808 3.478964 3.480640 39 H 10.486097 4.305565 4.508529 4.617704 3.518798 40 H 13.917346 4.512081 6.141397 4.678342 6.463615 41 H 12.964224 5.796009 6.571737 6.158345 5.545963 42 H 11.835685 4.756164 3.632458 2.540782 6.741891 43 H 6.623144 5.156664 4.671486 5.291630 5.938297 44 H 11.136715 6.907495 4.774628 5.187817 7.120304 45 H 4.583692 6.828609 6.010711 7.074213 6.644215 46 H 4.597578 5.588895 4.280267 5.824822 3.959076 47 H 2.675654 8.947847 7.744570 9.086266 8.163142 48 H 2.675797 8.059316 6.514444 8.172841 6.186743 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815211 0.000000 39 H 3.149881 4.689411 2.394785 0.000000 40 H 4.973065 6.181352 6.023024 4.948314 0.000000 41 H 4.518755 6.285515 4.734766 2.494154 4.297952 42 H 6.246239 7.042839 4.522382 5.255250 4.317015 43 H 6.830494 5.623954 6.644424 8.318923 9.355299 44 H 7.183242 8.308088 3.709127 4.560080 6.823428 45 H 7.949854 6.655698 7.499247 9.293986 11.201523 46 H 5.630069 5.099233 4.217464 5.943333 9.439518 47 H 9.706615 8.493297 8.834666 10.723929 13.291027 48 H 7.930781 7.348341 6.307424 8.008312 11.862931 41 42 43 44 45 41 H 0.000000 42 H 6.043208 0.000000 43 H 10.463360 7.604940 0.000000 44 H 5.541767 4.166383 9.360418 0.000000 45 H 11.636933 9.362730 2.295576 10.334101 0.000000 46 H 8.425456 7.825696 4.765788 7.322350 4.294798 47 H 13.175187 11.234699 4.715163 11.495769 2.454998 48 H 10.459438 10.012236 6.316051 8.902959 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627300 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 3103.0267243541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846042873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000381 -0.000003359 -0.000002434 2 9 0.000000321 -0.000002213 -0.000000431 3 9 -0.000000242 0.000001935 0.000000460 4 8 -0.000000208 0.000001602 0.000000564 5 7 0.000000091 -0.000001064 0.000003054 6 7 0.000000257 -0.000000497 -0.000001474 7 7 0.000000245 0.000000602 0.000003631 8 7 0.000000197 -0.000001187 0.000005333 9 7 -0.000000397 0.000001966 -0.000000527 10 6 0.000000043 0.000000135 0.000000235 11 6 0.000000131 -0.000000531 -0.000001702 12 6 0.000000218 -0.000001202 0.000001391 13 6 -0.000000072 0.000000777 -0.000000240 14 6 -0.000000265 0.000001009 -0.000003170 15 6 0.000000023 -0.000001103 -0.000001464 16 6 -0.000000103 -0.000000647 0.000000410 17 6 -0.000000363 0.000002406 0.000000606 18 6 -0.000000063 -0.000001469 -0.000001853 19 6 0.000000192 -0.000000143 0.000000137 20 6 -0.000000570 0.000002721 0.000000703 21 6 0.000000341 -0.000001228 0.000004229 22 6 0.000000660 -0.000003107 -0.000001976 23 6 -0.000000268 0.000001609 0.000000063 24 6 0.000000275 -0.000000802 -0.000001374 25 6 -0.000000051 0.000000653 0.000005898 26 6 0.000000416 -0.000001687 -0.000001977 27 6 -0.000000144 0.000001064 -0.000001103 28 6 -0.000000035 -0.000001099 -0.000001594 29 6 -0.000000251 0.000001482 -0.000000324 30 6 -0.000000091 0.000000784 -0.000001240 31 6 -0.000000324 0.000001110 -0.000000558 32 1 0.000000252 -0.000001351 -0.000002101 33 1 0.000000305 -0.000001427 0.000001594 34 1 0.000000372 -0.000002490 0.000001044 35 1 -0.000000412 0.000002122 -0.000002608 36 1 -0.000000344 0.000001702 -0.000002963 37 1 -0.000000234 0.000000709 -0.000004314 38 1 -0.000000341 0.000001796 0.000001869 39 1 -0.000000503 0.000003258 0.000000765 40 1 0.000000167 -0.000001161 -0.000000208 41 1 -0.000000700 0.000004084 0.000000898 42 1 0.000000507 -0.000002681 0.000003630 43 1 0.000000749 -0.000004235 -0.000002284 44 1 -0.000000119 0.000001517 0.000006350 45 1 0.000000430 -0.000003049 -0.000002498 46 1 -0.000000256 0.000001600 -0.000000397 47 1 0.000000289 -0.000001795 -0.000002046 48 1 -0.000000505 0.000002882 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000080 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.86D-11 DEPred=-4.63D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.93605683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55044 0.44956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.271955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702627 2.596026 2 9 0 -3.549742 -0.996933 1.767324 3 9 0 -6.992067 -0.956240 -1.398039 4 8 0 -0.814856 0.235607 -1.266422 5 7 0 -2.117998 2.018920 0.700421 6 7 0 1.555446 -1.053180 0.250006 7 7 0 -1.848169 2.725559 -0.421917 8 7 0 -3.657561 3.572037 0.623998 9 7 0 8.632065 0.992250 -1.669898 10 6 0 -1.513919 -0.222735 -0.135137 11 6 0 -0.878889 -1.581459 0.288210 12 6 0 -1.366040 0.817226 1.003274 13 6 0 -2.998720 -0.432971 -0.467663 14 6 0 -0.818769 -2.562048 -0.887492 15 6 0 0.489169 -1.409253 0.897562 16 6 0 -3.943089 -0.804524 0.487828 17 6 0 -3.470891 -0.248757 -1.767167 18 6 0 2.658563 -0.984793 1.075104 19 6 0 -5.286273 -0.986590 0.208975 20 6 0 -4.810128 -0.420901 -2.100110 21 6 0 -3.202417 2.529627 1.300672 22 6 0 2.416981 -1.301270 2.383377 23 6 0 -5.695602 -0.786905 -1.100038 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798464 3.644448 -0.421777 26 6 0 5.151759 -0.726300 1.207623 27 6 0 3.989671 -0.017035 -0.785378 28 6 0 6.357023 -0.323093 0.655859 29 6 0 5.189575 0.387670 -1.348641 30 6 0 6.378885 0.237061 -0.626875 31 6 0 7.624968 0.654443 -1.203887 32 1 0 -1.530682 -1.998298 1.060821 33 1 0 -0.311723 1.081037 1.105874 34 1 0 -1.733453 0.429160 1.952137 35 1 0 -0.159699 -2.178706 -1.667191 36 1 0 -1.814753 -2.714478 -1.309965 37 1 0 -0.436470 -3.527457 -0.547869 38 1 0 -1.011850 1.182605 -1.366717 39 1 0 -2.757869 0.030850 -2.532848 40 1 0 -5.983276 -1.271826 0.986470 41 1 0 -5.164107 -0.275470 -3.113363 42 1 0 -3.611549 2.120403 2.212952 43 1 0 3.101841 -1.308140 3.218278 44 1 0 -2.866361 4.390514 -1.200263 45 1 0 5.152424 -1.174110 2.195107 46 1 0 3.063253 0.096647 -1.335592 47 1 0 7.280160 -0.445719 1.210625 48 1 0 5.209126 0.820648 -2.342296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073540 3.504788 6.083721 2.957508 0.000000 6 N 2.560130 5.326196 8.705483 3.094974 4.809871 7 N 5.960930 4.641667 6.400636 2.825029 1.353436 8 N 7.158798 4.711083 5.976023 4.773512 2.188211 9 N 9.348245 12.812797 15.747509 9.485759 11.056054 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662981 2.939983 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117748 6.399131 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233944 1.352351 3.588283 3.734315 3.368678 17 C 6.250860 3.613670 3.610466 2.745883 3.614093 18 C 2.534430 6.246788 9.962525 4.363114 5.654928 19 C 6.542097 2.333259 2.343747 4.864580 4.394608 20 C 7.399413 4.108215 2.353794 4.133792 4.587294 21 C 5.942299 3.574217 5.813412 4.189624 1.340555 22 C 1.715644 6.006157 10.146346 5.111536 5.867029 23 C 7.497147 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621477 11.115299 5.148688 6.605122 25 C 7.097831 5.186425 6.301248 4.033401 2.089188 26 C 4.705953 8.723682 12.422353 6.530442 7.787352 27 C 4.968843 8.019928 11.038842 4.835154 6.607294 28 C 6.079921 9.991666 13.521004 7.446016 8.792780 29 C 6.287150 9.380940 12.255649 6.006919 7.762748 30 C 6.759634 10.287496 13.446227 7.222114 8.782583 31 C 8.190717 11.680294 14.706791 8.450441 10.020657 32 H 2.775465 2.361881 6.079359 3.304361 4.075889 33 H 3.335177 3.903876 7.419372 2.568207 2.075246 34 H 3.345021 2.316636 6.387177 3.352672 2.059612 35 H 4.387736 4.968387 6.946086 2.533526 5.201979 36 H 4.787809 3.928085 5.468431 3.115235 5.151569 37 H 3.827759 4.632077 7.092940 3.849695 5.928580 38 H 5.213100 4.584048 6.351270 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849141 40 H 6.948559 2.570483 2.608283 5.836132 5.084408 41 H 8.352198 5.191126 2.597541 4.752723 5.393325 42 H 5.821949 3.149634 5.825194 4.845616 2.128084 43 H 2.452566 6.815106 11.105007 6.151114 6.682488 44 H 8.044079 6.188552 6.756356 4.634253 3.130033 45 H 4.439709 8.714475 12.666760 7.041158 8.080133 46 H 4.897777 7.386184 10.110486 3.881214 5.889469 47 H 6.780733 10.858201 14.517652 8.492895 9.729344 48 H 7.108160 9.844306 12.366004 6.147206 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695660 12.765272 0.000000 10 C 3.202964 2.981007 4.424000 10.333087 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549776 2.430093 3.603318 10.350777 1.548989 13 C 4.651896 3.361870 4.203080 11.779295 1.536036 14 C 3.034384 5.406960 6.926062 10.127362 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204499 4.387978 12.884824 2.574380 17 C 5.475413 3.645474 4.511206 12.166804 2.548321 18 C 1.379250 6.026476 7.801385 6.864872 4.410785 19 C 6.842167 5.098886 4.858603 14.183304 3.864265 20 C 6.814937 4.635703 4.969177 13.523115 3.842575 21 C 6.047947 2.199929 1.323503 12.298081 3.533846 22 C 2.314101 6.502041 7.984021 7.766373 4.791464 23 C 7.380463 5.253569 5.111387 14.448951 4.328487 24 C 2.458086 6.737576 8.668017 5.389379 5.515269 25 C 6.440151 1.321899 1.355337 11.800380 4.085012 26 C 3.735953 7.973063 9.819391 4.831778 6.818200 27 C 2.840962 6.460210 8.564341 4.832479 5.545686 28 C 4.873692 8.819357 10.745461 3.509287 7.911224 29 C 4.223578 7.473580 9.607461 3.509909 6.839739 30 C 5.069438 8.597619 10.649741 2.595193 7.921463 31 C 6.470616 9.728377 11.796142 1.159968 9.242885 32 H 3.327891 4.961264 5.978550 10.939910 2.140846 33 H 2.962045 2.720160 4.199038 9.365049 2.164533 34 H 3.988915 3.304957 3.917118 10.994553 2.197698 35 H 2.807878 5.334178 7.110248 9.346127 2.829651 36 H 4.068374 5.512146 6.830550 11.090780 2.771192 37 H 3.275116 6.411628 7.883623 10.194363 3.500348 38 H 3.768759 1.993185 4.083150 9.650558 1.934901 39 H 5.246340 3.541898 4.828574 11.462966 2.713067 40 H 7.577765 5.921296 5.385475 15.026328 4.725859 41 H 7.554435 5.219722 5.571432 13.929288 4.711314 42 H 6.373588 3.227732 2.152703 12.894004 3.924776 43 H 3.356631 7.350126 8.731318 7.731070 5.807644 44 H 7.161667 2.101098 2.150310 11.999274 4.923988 45 H 4.091000 8.429978 10.129665 5.633763 7.125677 46 H 2.471782 5.645180 7.815860 5.650269 4.742742 47 H 5.836450 9.800439 11.667058 3.491822 8.899249 48 H 4.855990 7.557908 9.746137 3.492574 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839501 4.492047 17 C 3.566391 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410199 5.889778 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168098 21 C 4.829585 2.528447 3.456225 6.032827 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194210 6.529098 24 C 4.940782 5.521589 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159979 6.701189 8.326040 6.588376 4.722533 27 C 5.225217 5.707793 7.007963 5.441380 4.126024 28 C 7.353711 7.814520 9.423603 7.673776 5.972426 29 C 6.586578 6.977973 8.276337 6.709225 5.510733 30 C 7.537883 7.935858 9.402859 7.727170 6.302620 31 C 8.918587 9.259388 10.704542 9.041162 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071146 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754696 39 H 3.753461 3.880687 2.130288 3.631863 4.938103 40 H 5.161221 5.067868 3.424289 5.643451 6.474514 41 H 5.624891 5.706663 3.422490 5.391187 7.023710 42 H 4.987569 2.864246 3.752463 6.271979 5.568178 43 H 4.950374 5.420828 7.181150 5.813846 3.495998 44 H 6.467616 4.458131 4.880597 7.254556 7.021236 45 H 6.338684 6.919266 8.607018 6.861773 4.846118 46 H 4.581840 5.060451 6.146650 4.726474 3.725671 47 H 8.289200 8.740412 10.414998 8.629809 6.866147 48 H 7.053624 7.377375 8.512024 7.063612 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510823 4.147666 6.837625 4.230608 4.780760 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683045 4.173641 7.310928 5.294673 4.836389 26 C 9.123623 9.133867 2.510062 10.488926 10.501123 27 C 8.072786 7.528452 2.483908 9.379335 8.906632 28 C 10.312726 10.122473 3.780505 11.670744 11.502617 29 C 9.391459 8.693899 3.763538 10.679802 10.060446 30 C 10.434108 9.927456 4.269714 11.758907 11.304749 31 C 11.781784 11.146799 5.704917 13.091574 12.513640 32 H 2.751932 3.850042 4.310124 3.981666 4.820212 33 H 4.138133 4.472478 3.618175 5.461288 5.724492 34 H 2.923811 4.160708 4.696621 4.203034 5.158415 35 H 4.565799 3.833887 4.109527 5.587746 4.990370 36 H 3.377839 3.005263 5.356391 4.164640 3.854491 37 H 4.558883 4.630796 4.321853 5.527152 5.584715 38 H 3.997522 2.873332 4.912437 5.045682 4.187602 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411916 4.634010 7.088811 4.058821 5.147555 43 H 7.572319 8.317316 2.212293 8.917385 9.574534 44 H 5.567533 4.712714 8.037164 6.062605 5.266656 45 H 9.261736 9.535064 2.740363 10.627618 10.875139 46 H 7.295602 6.557484 2.672965 8.560005 7.927325 47 H 11.252222 11.157560 4.654904 12.617888 12.535416 48 H 9.716678 8.764537 4.630725 10.951188 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793617 8.843798 0.000000 24 C 7.841138 2.537994 9.783001 0.000000 25 C 2.091132 7.715561 5.337634 8.014532 0.000000 26 C 8.966715 3.031831 11.090276 1.400496 9.217615 27 C 7.909692 3.763459 9.720917 1.400251 7.721233 28 C 9.996834 4.411924 12.188686 2.421671 10.036215 29 C 9.057172 4.946489 10.951188 2.421943 8.676085 30 C 10.038558 5.208144 12.127062 2.794186 9.791634 31 C 11.270377 6.619396 13.398726 4.229412 10.871971 32 H 4.832632 4.221261 4.845962 5.693921 5.970424 33 H 3.239209 3.840992 6.110762 4.615220 3.884415 34 H 2.644659 4.517351 5.147156 5.954860 4.136157 35 H 6.343086 4.880193 5.736288 4.917812 6.513314 36 H 6.020106 5.791848 4.338272 6.412945 6.495576 37 H 6.910560 4.657284 5.956005 5.393509 7.551897 38 H 3.705134 5.655946 5.087988 5.587573 3.185212 39 H 4.597541 7.261052 3.369265 7.389149 4.185255 40 H 4.720481 8.515664 2.161347 9.973193 6.024611 41 H 5.585741 9.420154 2.144185 9.811623 5.310994 42 H 1.080328 6.933979 4.875614 8.211507 3.150495 43 H 7.625571 1.079879 9.813997 2.942753 8.520078 44 H 3.135364 8.552929 5.900874 8.604927 1.080400 45 H 9.182649 2.744861 11.344054 2.162149 9.658322 46 H 7.219965 4.025241 8.806458 2.146489 6.912429 47 H 10.897028 5.075217 13.184308 3.404368 10.998767 48 H 9.324478 5.884776 11.092364 3.404938 8.705386 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755559 4.825410 6.829807 6.063801 6.962682 34 H 7.021078 6.359814 8.228124 7.669758 8.514590 35 H 6.211734 4.761060 7.162927 5.941591 7.047785 36 H 7.669641 6.422050 8.738484 7.660642 8.735783 37 H 6.492807 5.654219 7.607131 6.900858 7.786328 38 H 6.947030 5.176129 7.788339 6.252194 7.487616 39 H 8.782176 6.970311 9.663042 8.043105 9.335713 40 H 11.150583 10.206548 12.381129 11.534265 12.557971 41 H 11.193358 9.448701 12.122117 10.523913 11.818882 42 H 9.268764 8.446133 10.381119 9.651274 10.555585 43 H 2.929750 4.299355 4.258229 5.300109 5.283168 44 H 9.811726 8.161115 10.523027 8.996827 10.151578 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312128 0.000000 34 H 9.878830 2.593861 1.778320 0.000000 35 H 8.297133 3.058463 4.282397 4.730455 0.000000 36 H 10.023433 2.492837 4.743555 4.531046 1.775912 37 H 9.105241 2.474573 4.897820 4.856647 1.774434 38 H 8.654484 4.034882 2.571809 3.478963 3.480640 39 H 10.486101 4.305565 4.508528 4.617702 3.518804 40 H 13.917344 4.512082 6.141395 4.678339 6.463621 41 H 12.964230 5.796010 6.571735 6.158342 5.545973 42 H 11.835672 4.756166 3.632459 2.540782 6.741893 43 H 6.623138 5.156665 4.671491 5.291634 5.938294 44 H 11.136706 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828600 6.010741 7.074235 6.644186 46 H 4.597578 5.588902 4.280215 5.824785 3.959117 47 H 2.675653 8.947842 7.744588 9.086280 8.163123 48 H 2.675796 8.059322 6.514404 8.172810 6.186774 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149878 4.689412 2.394782 0.000000 40 H 4.973072 6.181353 6.023022 4.948314 0.000000 41 H 4.518758 6.285518 4.734764 2.494155 4.297952 42 H 6.246238 7.042839 4.522381 5.255246 4.317008 43 H 6.830495 5.623955 6.644429 8.318926 9.355299 44 H 7.183232 8.308084 3.709124 4.560069 6.823419 45 H 7.949831 6.655666 7.499264 9.293988 11.201524 46 H 5.630100 5.099284 4.217433 5.943334 9.439511 47 H 9.706600 8.493279 8.834680 10.723933 13.291028 48 H 7.930807 7.348384 6.307402 8.008315 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463363 7.604945 0.000000 44 H 5.541750 4.166382 9.360427 0.000000 45 H 11.636933 9.362764 2.295590 10.334142 0.000000 46 H 8.425461 7.825646 4.765778 7.322291 4.294798 47 H 13.175191 11.234722 4.715166 11.495801 2.454999 48 H 10.459445 10.012190 6.316041 8.902903 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0271269091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850068184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003363 -0.000002212 2 9 0.000000375 -0.000002210 -0.000000362 3 9 -0.000000251 0.000001943 0.000000443 4 8 -0.000000244 0.000001580 0.000000618 5 7 0.000000167 -0.000000945 0.000003153 6 7 0.000000128 -0.000000376 -0.000001594 7 7 0.000000030 0.000000669 0.000003850 8 7 0.000000311 -0.000000861 0.000005520 9 7 -0.000000435 0.000001860 -0.000000462 10 6 0.000000052 0.000000197 0.000000081 11 6 0.000000023 -0.000000425 -0.000001755 12 6 0.000000308 -0.000001351 0.000001502 13 6 -0.000000050 0.000000678 0.000000195 14 6 -0.000000250 0.000001116 -0.000003017 15 6 0.000000111 -0.000001194 -0.000001743 16 6 0.000000010 -0.000000590 0.000000060 17 6 -0.000000449 0.000002345 0.000000467 18 6 0.000000243 -0.000001467 -0.000001726 19 6 0.000000034 -0.000000164 -0.000000006 20 6 -0.000000467 0.000002774 0.000000662 21 6 0.000000205 -0.000001435 0.000004124 22 6 0.000000501 -0.000003146 -0.000002117 23 6 -0.000000306 0.000001524 0.000000297 24 6 0.000000114 -0.000000766 -0.000001459 25 6 -0.000000002 0.000000556 0.000005466 26 6 0.000000173 -0.000001714 -0.000001963 27 6 -0.000000189 0.000000852 -0.000000739 28 6 0.000000103 -0.000001097 -0.000001478 29 6 -0.000000442 0.000001545 -0.000000610 30 6 -0.000000249 0.000000596 -0.000000963 31 6 0.000000134 0.000001419 -0.000000867 32 1 0.000000176 -0.000001348 -0.000002097 33 1 0.000000304 -0.000001428 0.000001579 34 1 0.000000418 -0.000002505 0.000001068 35 1 -0.000000408 0.000002117 -0.000002644 36 1 -0.000000346 0.000001694 -0.000002965 37 1 -0.000000203 0.000000687 -0.000004311 38 1 -0.000000291 0.000001748 0.000001861 39 1 -0.000000534 0.000003288 0.000000755 40 1 0.000000193 -0.000001150 -0.000000210 41 1 -0.000000672 0.000004090 0.000000901 42 1 0.000000555 -0.000002786 0.000003596 43 1 0.000000675 -0.000004239 -0.000002261 44 1 -0.000000133 0.000001564 0.000006382 45 1 0.000000464 -0.000002936 -0.000002517 46 1 -0.000000258 0.000001566 -0.000000450 47 1 0.000000303 -0.000001726 -0.000002031 48 1 -0.000000457 0.000002815 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000057 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.64D-11 DEPred=-2.27D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.46784481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45887 0.54113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 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0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 -0.00000 0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02416 D103 0.00937 0.00000 -0.00000 0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.646034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702624 2.596024 2 9 0 -3.549743 -0.996938 1.767321 3 9 0 -6.992066 -0.956241 -1.398045 4 8 0 -0.814856 0.235614 -1.266420 5 7 0 -2.118002 2.018919 0.700428 6 7 0 1.555447 -1.053179 0.250005 7 7 0 -1.848175 2.725562 -0.421908 8 7 0 -3.657564 3.572036 0.624013 9 7 0 8.632069 0.992239 -1.669903 10 6 0 -1.513919 -0.222733 -0.135137 11 6 0 -0.878888 -1.581457 0.288206 12 6 0 -1.366042 0.817225 1.003278 13 6 0 -2.998720 -0.432970 -0.467664 14 6 0 -0.818767 -2.562043 -0.887498 15 6 0 0.489169 -1.409251 0.897560 16 6 0 -3.943090 -0.804526 0.487825 17 6 0 -3.470890 -0.248753 -1.767168 18 6 0 2.658563 -0.984791 1.075103 19 6 0 -5.286273 -0.986593 0.208971 20 6 0 -4.810127 -0.420897 -2.100113 21 6 0 -3.202419 2.529625 1.300683 22 6 0 2.416980 -1.301267 2.383376 23 6 0 -5.695602 -0.786904 -1.100042 24 6 0 3.953521 -0.574081 0.498792 25 6 0 -2.798469 3.644451 -0.421764 26 6 0 5.151757 -0.726277 1.207633 27 6 0 3.989676 -0.017060 -0.785390 28 6 0 6.357021 -0.323074 0.655868 29 6 0 5.189581 0.387642 -1.348653 30 6 0 6.378888 0.237055 -0.626878 31 6 0 7.624971 0.654434 -1.203891 32 1 0 -1.530681 -1.998299 1.060817 33 1 0 -0.311725 1.081037 1.105879 34 1 0 -1.733455 0.429156 1.952140 35 1 0 -0.159697 -2.178698 -1.667196 36 1 0 -1.814750 -2.714472 -1.309972 37 1 0 -0.436467 -3.527453 -0.547878 38 1 0 -1.011853 1.182611 -1.366713 39 1 0 -2.757868 0.030856 -2.532848 40 1 0 -5.983276 -1.271831 0.986465 41 1 0 -5.164105 -0.275465 -3.113365 42 1 0 -3.611550 2.120398 2.212962 43 1 0 3.101839 -1.308138 3.218278 44 1 0 -2.866368 4.390519 -1.200248 45 1 0 5.152419 -1.174067 2.195125 46 1 0 3.063261 0.096604 -1.335611 47 1 0 7.280156 -0.445682 1.210642 48 1 0 5.209135 0.820600 -2.342317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600376 4.266424 6.292516 0.000000 5 N 5.073535 3.504787 6.083721 2.957509 0.000000 6 N 2.560130 5.326198 8.705483 3.094975 4.809875 7 N 5.960926 4.641666 6.400634 2.825029 1.353436 8 N 7.158792 4.711083 5.976028 4.773515 2.188211 9 N 9.348245 12.812801 15.747509 9.485762 11.056064 10 C 3.851187 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662976 2.939983 6.368961 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920982 4.117748 6.399131 2.823204 5.019436 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250858 3.613670 3.610466 2.745884 3.614094 18 C 2.534431 6.246790 9.962525 4.363114 5.654929 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399411 4.108216 2.353794 4.133792 4.587294 21 C 5.942293 3.574218 5.813416 4.189626 1.340555 22 C 1.715644 6.006157 10.146345 5.111534 5.867027 23 C 7.497147 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621479 11.115300 5.148689 6.605126 25 C 7.097826 5.186424 6.301249 4.033403 2.089188 26 C 4.705953 8.723681 12.422354 6.530440 7.787346 27 C 4.968844 8.019934 11.038843 4.835159 6.607314 28 C 6.079921 9.991666 13.521005 7.446015 8.792777 29 C 6.287151 9.380946 12.255651 6.006925 7.762768 30 C 6.759635 10.287499 13.446228 7.222117 8.782591 31 C 8.190717 11.680298 14.706792 8.450444 10.020667 32 H 2.775465 2.361882 6.079359 3.304361 4.075888 33 H 3.335172 3.903876 7.419372 2.568207 2.075246 34 H 3.345015 2.316636 6.387178 3.352672 2.059612 35 H 4.387737 4.968388 6.946086 2.533527 5.201979 36 H 4.787811 3.928086 5.468430 3.115236 5.151569 37 H 3.827763 4.632077 7.092939 3.849695 5.928580 38 H 5.213097 4.584048 6.351269 0.972456 2.489186 39 H 6.457836 4.491646 4.493391 2.328317 3.849142 40 H 6.948559 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393326 42 H 5.821942 3.149635 5.825201 4.845618 2.128084 43 H 2.452565 6.815105 11.105006 6.151112 6.682485 44 H 8.044074 6.188550 6.756356 4.634255 3.130033 45 H 4.439709 8.714472 12.666760 7.041155 8.080117 46 H 4.897779 7.386193 10.110488 3.881224 5.889502 47 H 6.780733 10.858199 14.517652 8.492893 9.729335 48 H 7.108162 9.844314 12.366006 6.147214 8.023790 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695673 12.765284 0.000000 10 C 3.202966 2.981007 4.424002 10.333090 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549779 2.430094 3.603318 10.350785 1.548989 13 C 4.651897 3.361869 4.203083 11.779297 1.536036 14 C 3.034383 5.406960 6.926064 10.127358 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509292 4.204498 4.387980 12.884827 2.574380 17 C 5.475414 3.645474 4.511211 12.166805 2.548321 18 C 1.379250 6.026479 7.801386 6.864873 4.410785 19 C 6.842168 5.098884 4.858606 14.183307 3.864265 20 C 6.814938 4.635702 4.969183 13.523116 3.842575 21 C 6.047951 2.199929 1.323503 12.298091 3.533848 22 C 2.314100 6.502039 7.984017 7.766374 4.791463 23 C 7.380463 5.253568 5.111392 14.448953 4.328487 24 C 2.458086 6.737582 8.668021 5.389379 5.515271 25 C 6.440155 1.321899 1.355336 11.800393 4.085013 26 C 3.735955 7.973058 9.819382 4.831778 6.818199 27 C 2.840960 6.460232 8.564363 4.832479 5.545691 28 C 4.873693 8.819355 10.745455 3.509287 7.911224 29 C 4.223577 7.473603 9.607485 3.509909 6.839744 30 C 5.069438 8.597630 10.649751 2.595193 7.921466 31 C 6.470616 9.728389 11.796153 1.159968 9.242888 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962049 2.720160 4.199037 9.365057 2.164533 34 H 3.988917 3.304957 3.917118 10.994560 2.197698 35 H 2.807877 5.334179 7.110250 9.346122 2.829651 36 H 4.068373 5.512145 6.830553 11.090775 2.771192 37 H 3.275113 6.411628 7.883625 10.194356 3.500348 38 H 3.768762 1.993185 4.083152 9.650564 1.934901 39 H 5.246341 3.541898 4.828579 11.462966 2.713067 40 H 7.577766 5.921294 5.385476 15.026330 4.725859 41 H 7.554435 5.219722 5.571438 13.929288 4.711314 42 H 6.373591 3.227732 2.152703 12.894013 3.924778 43 H 3.356631 7.350124 8.731313 7.731073 5.807643 44 H 7.161671 2.101098 2.150310 11.999289 4.923989 45 H 4.091004 8.429963 10.129644 5.633763 7.125674 46 H 2.471777 5.645217 7.815897 5.650268 4.742752 47 H 5.836452 9.800431 11.667044 3.491822 8.899247 48 H 4.855987 7.557941 9.746172 3.492574 7.152597 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839502 4.492048 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410200 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831683 20 C 4.744008 4.798510 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456228 6.032828 5.413416 22 C 3.915481 4.550158 6.181600 4.770559 2.436343 23 C 5.075360 5.073684 2.792551 5.194209 6.529098 24 C 4.940782 5.521593 7.020513 5.352431 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171635 26 C 6.159980 6.701184 8.326039 6.588381 4.722534 27 C 5.225214 5.707809 7.007967 5.441368 4.126023 28 C 7.353712 7.814517 9.423603 7.673780 5.972427 29 C 6.586576 6.977988 8.276341 6.709214 5.510732 30 C 7.537883 7.935864 9.402861 7.727167 6.302620 31 C 8.918586 9.259395 10.704545 9.041158 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863495 4.224626 3.071146 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780128 3.754697 39 H 3.753461 3.880688 2.130288 3.631862 4.938103 40 H 5.161222 5.067868 3.424289 5.643451 6.474514 41 H 5.624891 5.706663 3.422490 5.391186 7.023710 42 H 4.987570 2.864246 3.752467 6.271981 5.568178 43 H 4.950374 5.420825 7.181149 5.813847 3.495997 44 H 6.467617 4.458131 4.880598 7.254557 7.021236 45 H 6.338688 6.919254 8.607017 6.861786 4.846121 46 H 4.581835 5.060476 6.146657 4.726453 3.725668 47 H 8.289202 8.740405 10.414997 8.629817 6.866148 48 H 7.053620 7.377396 8.512029 7.063595 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147670 6.837625 4.230611 4.780765 22 C 6.655100 7.280235 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899980 7.769317 1.475714 9.253537 9.142171 25 C 4.683044 4.173644 7.310930 5.294673 4.836391 26 C 9.123622 9.133867 2.510062 10.488926 10.501123 27 C 8.072791 7.528454 2.483908 9.379338 8.906633 28 C 10.312726 10.122473 3.780505 11.670744 11.502617 29 C 9.391464 8.693901 3.763538 10.679805 10.060447 30 C 10.434111 9.927457 4.269714 11.758909 11.304750 31 C 11.781786 11.146801 5.704917 13.091576 12.513641 32 H 2.751932 3.850042 4.310124 3.981666 4.820212 33 H 4.138133 4.472479 3.618177 5.461288 5.724492 34 H 2.923811 4.160708 4.696622 4.203034 5.158415 35 H 4.565800 3.833886 4.109527 5.587746 4.990369 36 H 3.377839 3.005262 5.356390 4.164640 3.854490 37 H 4.558883 4.630795 4.321852 5.527152 5.584714 38 H 3.997521 2.873332 4.912438 5.045681 4.187601 39 H 3.350683 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411920 4.634016 7.088811 4.058826 5.147561 43 H 7.572319 8.317315 2.212293 8.917384 9.574533 44 H 5.567532 4.712716 8.037166 6.062604 5.266657 45 H 9.261734 9.535064 2.740363 10.627617 10.875140 46 H 7.295609 6.557488 2.672965 8.560010 7.927327 47 H 11.252221 11.157560 4.654904 12.617887 12.535416 48 H 9.716684 8.764539 4.630725 10.951192 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793621 8.843797 0.000000 24 C 7.841141 2.537994 9.783002 0.000000 25 C 2.091132 7.715559 5.337635 8.014537 0.000000 26 C 8.966706 3.031830 11.090277 1.400496 9.217608 27 C 7.909712 3.763461 9.720919 1.400251 7.721257 28 C 9.996828 4.411924 12.188686 2.421671 10.036212 29 C 9.057193 4.946491 10.951190 2.421944 8.676110 30 C 10.038566 5.208145 12.127064 2.794187 9.791644 31 C 11.270386 6.619397 13.398727 4.229412 10.871983 32 H 4.832633 4.221261 4.845962 5.693921 5.970424 33 H 3.239208 3.840990 6.110762 4.615224 3.884415 34 H 2.644659 4.517349 5.147156 5.954863 4.136157 35 H 6.343088 4.880193 5.736288 4.917810 6.513316 36 H 6.020108 5.791849 4.338271 6.412944 6.495577 37 H 6.910561 4.657286 5.956005 5.393506 7.551898 38 H 3.705135 5.655945 5.087987 5.587576 3.185213 39 H 4.597546 7.261051 3.369265 7.389149 4.185258 40 H 4.720483 8.515664 2.161347 9.973194 6.024610 41 H 5.585746 9.420154 2.144185 9.811623 5.310997 42 H 1.080328 6.933975 4.875620 8.211510 3.150495 43 H 7.625566 1.079879 9.813996 2.942754 8.520074 44 H 3.135364 8.552926 5.900874 8.604933 1.080400 45 H 9.182629 2.744858 11.344054 2.162149 9.658304 46 H 7.219999 4.025244 8.806461 2.146489 6.912468 47 H 10.897016 5.075216 13.184308 3.404368 10.998756 48 H 9.324509 5.884779 11.092367 3.404938 8.705423 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804012 6.148831 8.073797 7.527296 8.390852 33 H 5.755552 4.825429 6.829803 6.063819 6.962690 34 H 7.021073 6.359828 8.228121 7.669771 8.514596 35 H 6.211740 4.761046 7.162931 5.941578 7.047781 36 H 7.669647 6.422039 8.738487 7.660631 8.735779 37 H 6.492815 5.654203 7.607136 6.900842 7.786322 38 H 6.947028 5.176141 7.788339 6.252206 7.487621 39 H 8.782176 6.970313 9.663042 8.043107 9.335714 40 H 11.150583 10.206551 12.381129 11.534269 12.557973 41 H 11.193359 9.448701 12.122118 10.523913 11.818882 42 H 9.268754 8.446152 10.381113 9.651293 10.555591 43 H 2.929747 4.299359 4.258228 5.300113 5.283170 44 H 9.811719 8.161140 10.523024 8.996853 10.151589 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276966 3.312128 0.000000 34 H 9.878837 2.593860 1.778320 0.000000 35 H 8.297129 3.058463 4.282398 4.730455 0.000000 36 H 10.023429 2.492838 4.743555 4.531046 1.775912 37 H 9.105235 2.474573 4.897820 4.856646 1.774434 38 H 8.654490 4.034882 2.571810 3.478963 3.480641 39 H 10.486101 4.305565 4.508528 4.617702 3.518804 40 H 13.917347 4.512082 6.141395 4.678339 6.463621 41 H 12.964230 5.796010 6.571736 6.158343 5.545972 42 H 11.835680 4.756167 3.632457 2.540781 6.741895 43 H 6.623140 5.156665 4.671488 5.291631 5.938295 44 H 11.136720 6.907494 4.774630 5.187816 7.120304 45 H 4.583693 6.828604 6.010725 7.074223 6.644200 46 H 4.597578 5.588899 4.280247 5.824807 3.959092 47 H 2.675653 8.947844 7.744579 9.086273 8.163131 48 H 2.675797 8.059319 6.514429 8.172830 6.186755 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815212 0.000000 39 H 3.149877 4.689411 2.394782 0.000000 40 H 4.973072 6.181353 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246241 7.042841 4.522382 5.255251 4.317013 43 H 6.830496 5.623957 6.644428 8.318925 9.355299 44 H 7.183233 8.308085 3.709125 4.560072 6.823418 45 H 7.949843 6.655684 7.499258 9.293988 11.201523 46 H 5.630080 5.099256 4.217455 5.943336 9.439517 47 H 9.706608 8.493290 8.834676 10.723933 13.291027 48 H 7.930791 7.348360 6.307420 8.008317 11.862930 41 42 43 44 45 41 H 0.000000 42 H 6.043207 0.000000 43 H 10.463362 7.604939 0.000000 44 H 5.541752 4.166382 9.360424 0.000000 45 H 11.636934 9.362743 2.295581 10.334124 0.000000 46 H 8.425461 7.825676 4.765784 7.322330 4.294798 47 H 13.175191 11.234708 4.715164 11.495790 2.454999 48 H 10.459445 10.012219 6.316046 8.902943 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627300 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 3103.0269012351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9847811555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3032 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 662. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000494 -0.000003367 -0.000002277 2 9 0.000000350 -0.000002194 -0.000000422 3 9 -0.000000334 0.000001940 0.000000425 4 8 -0.000000251 0.000001596 0.000000607 5 7 0.000000273 -0.000000961 0.000003128 6 7 0.000000054 -0.000000422 -0.000001550 7 7 -0.000000051 0.000000528 0.000004084 8 7 0.000000229 -0.000000742 0.000005420 9 7 -0.000000305 0.000001907 -0.000000517 10 6 -0.000000053 0.000000171 0.000000216 11 6 0.000000081 -0.000000419 -0.000001711 12 6 0.000000248 -0.000001233 0.000001465 13 6 -0.000000134 0.000000651 0.000000137 14 6 -0.000000253 0.000001121 -0.000002999 15 6 0.000000134 -0.000001186 -0.000001759 16 6 0.000000113 -0.000000570 0.000000016 17 6 -0.000000367 0.000002328 0.000000595 18 6 0.000000188 -0.000001488 -0.000001761 19 6 0.000000055 -0.000000163 0.000000024 20 6 -0.000000472 0.000002777 0.000000642 21 6 0.000000410 -0.000001574 0.000004026 22 6 0.000000520 -0.000003126 -0.000002081 23 6 -0.000000243 0.000001526 0.000000306 24 6 0.000000085 -0.000000772 -0.000001488 25 6 -0.000000030 0.000000609 0.000005447 26 6 0.000000302 -0.000001719 -0.000001957 27 6 -0.000000144 0.000000918 -0.000000813 28 6 0.000000146 -0.000001019 -0.000001766 29 6 -0.000000243 0.000001563 -0.000000461 30 6 -0.000000091 0.000000623 -0.000000989 31 6 -0.000000365 0.000001263 -0.000000650 32 1 0.000000204 -0.000001353 -0.000002120 33 1 0.000000274 -0.000001447 0.000001576 34 1 0.000000440 -0.000002491 0.000001031 35 1 -0.000000409 0.000002109 -0.000002647 36 1 -0.000000345 0.000001693 -0.000002967 37 1 -0.000000201 0.000000684 -0.000004319 38 1 -0.000000271 0.000001777 0.000001829 39 1 -0.000000544 0.000003284 0.000000761 40 1 0.000000182 -0.000001148 -0.000000203 41 1 -0.000000683 0.000004090 0.000000891 42 1 0.000000528 -0.000002787 0.000003647 43 1 0.000000700 -0.000004232 -0.000002230 44 1 -0.000000149 0.000001582 0.000006366 45 1 0.000000454 -0.000003013 -0.000002510 46 1 -0.000000284 0.000001616 -0.000000421 47 1 0.000000251 -0.000001788 -0.000002059 48 1 -0.000000491 0.000002855 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -8.23D-11 DEPred=-1.65D-11 R= 5.00D+00 Trust test= 5.00D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.30236426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 0.00000 0.00000 0.00000 0.00000 -0.75684 D7 1.35651 -0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.502522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702626 2.596028 2 9 0 -3.549738 -0.996928 1.767329 3 9 0 -6.992070 -0.956236 -1.398027 4 8 0 -0.814857 0.235599 -1.266427 5 7 0 -2.117996 2.018921 0.700410 6 7 0 1.555447 -1.053181 0.250008 7 7 0 -1.848168 2.725555 -0.421932 8 7 0 -3.657562 3.572034 0.623978 9 7 0 8.632064 0.992263 -1.669889 10 6 0 -1.513918 -0.222738 -0.135138 11 6 0 -0.878888 -1.581461 0.288213 12 6 0 -1.366037 0.817228 1.003268 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818769 -2.562054 -0.887486 15 6 0 0.489169 -1.409253 0.897565 16 6 0 -3.943088 -0.804522 0.487833 17 6 0 -3.470893 -0.248762 -1.767165 18 6 0 2.658563 -0.984793 1.075105 19 6 0 -5.286273 -0.986586 0.208984 20 6 0 -4.810132 -0.420904 -2.100104 21 6 0 -3.202415 2.529630 1.300658 22 6 0 2.416983 -1.301269 2.383378 23 6 0 -5.695604 -0.786903 -1.100029 24 6 0 3.953520 -0.574081 0.498794 25 6 0 -2.798465 3.644442 -0.421798 26 6 0 5.151763 -0.726334 1.207611 27 6 0 3.989667 -0.016998 -0.785361 28 6 0 6.357027 -0.323125 0.655848 29 6 0 5.189571 0.387710 -1.348622 30 6 0 6.378885 0.237067 -0.626870 31 6 0 7.624967 0.654452 -1.203880 32 1 0 -1.530681 -1.998297 1.060826 33 1 0 -0.311720 1.081039 1.105866 34 1 0 -1.733451 0.429167 1.952133 35 1 0 -0.159697 -2.178715 -1.667186 36 1 0 -1.814753 -2.714481 -1.309961 37 1 0 -0.436473 -3.527462 -0.547860 38 1 0 -1.011851 1.182597 -1.366726 39 1 0 -2.757872 0.030841 -2.532848 40 1 0 -5.983274 -1.271818 0.986481 41 1 0 -5.164113 -0.275475 -3.113357 42 1 0 -3.611546 2.120411 2.212940 43 1 0 3.101843 -1.308137 3.218278 44 1 0 -2.866364 4.390503 -1.200288 45 1 0 5.152430 -1.174175 2.195080 46 1 0 3.063246 0.096709 -1.335564 47 1 0 7.280168 -0.445778 1.210603 48 1 0 5.209119 0.820717 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754644 4.676620 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073544 3.504789 6.083715 2.957508 0.000000 6 N 2.560130 5.326194 8.705484 3.094975 4.809870 7 N 5.960935 4.641668 6.400630 2.825028 1.353436 8 N 7.158802 4.711081 5.976008 4.773510 2.188211 9 N 9.348243 12.812793 15.747512 9.485759 11.056045 10 C 3.851191 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108521 6.372229 2.392219 3.829887 12 C 3.662985 2.939983 6.368959 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855144 14 C 3.920979 4.117749 6.399136 2.823203 5.019435 15 C 1.745161 4.152020 7.838616 3.014777 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368676 17 C 6.250861 3.613670 3.610466 2.745883 3.614089 18 C 2.534430 6.246785 9.962525 4.363115 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394604 20 C 7.399413 4.108216 2.353794 4.133792 4.587289 21 C 5.942303 3.574217 5.813402 4.189622 1.340555 22 C 1.715645 6.006155 10.146346 5.111539 5.867033 23 C 7.497147 3.587561 1.341007 4.989479 4.890144 24 C 3.981741 7.621474 11.115300 5.148689 6.605120 25 C 7.097835 5.186424 6.301237 4.033399 2.089188 26 C 4.705953 8.723682 12.422354 6.530447 7.787366 27 C 4.968841 8.019920 11.038843 4.835150 6.607270 28 C 6.079920 9.991666 13.521006 7.446021 8.792790 29 C 6.287148 9.380932 12.255652 6.006916 7.762726 30 C 6.759633 10.287491 13.446229 7.222115 8.782576 31 C 8.190715 11.680290 14.706794 8.450442 10.020650 32 H 2.775464 2.361880 6.079360 3.304362 4.075890 33 H 3.335182 3.903875 7.419369 2.568208 2.075247 34 H 3.345024 2.316635 6.387174 3.352672 2.059612 35 H 4.387733 4.968389 6.946094 2.533526 5.201979 36 H 4.787809 3.928088 5.468436 3.115231 5.151567 37 H 3.827758 4.632076 7.092943 3.849694 5.928580 38 H 5.213104 4.584048 6.351268 0.972456 2.489185 39 H 6.457839 4.491645 4.493392 2.328316 3.849137 40 H 6.948558 2.570484 2.608282 5.836133 5.084405 41 H 8.352199 5.191126 2.597541 4.752723 5.393320 42 H 5.821953 3.149634 5.825185 4.845615 2.128084 43 H 2.452567 6.815104 11.105007 6.151117 6.682492 44 H 8.044084 6.188551 6.756343 4.634250 3.130033 45 H 4.439709 8.714477 12.666759 7.041165 8.080160 46 H 4.897775 7.386172 10.110488 3.881204 5.889426 47 H 6.780733 10.858203 14.517654 8.492901 9.729363 48 H 7.108158 9.844296 12.366008 6.147200 8.023725 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695652 12.765263 0.000000 10 C 3.202963 2.981007 4.423997 10.333085 0.000000 11 C 2.491290 4.471486 5.864492 10.045717 1.558402 12 C 3.549775 2.430094 3.603318 10.350770 1.548989 13 C 4.651896 3.361868 4.203074 11.779295 1.536036 14 C 3.034385 5.406959 6.926059 10.127367 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204498 4.387972 12.884822 2.574380 17 C 5.475415 3.645469 4.511196 12.166807 2.548321 18 C 1.379249 6.026478 7.801386 6.864871 4.410784 19 C 6.842167 5.098882 4.858593 14.183304 3.864265 20 C 6.814939 4.635697 4.969164 13.523120 3.842576 21 C 6.047946 2.199929 1.323503 12.298071 3.533845 22 C 2.314101 6.502045 7.984025 7.766370 4.791465 23 C 7.380464 5.253564 5.111374 14.448954 4.328487 24 C 2.458086 6.737575 8.668016 5.389378 5.515269 25 C 6.440149 1.321899 1.355336 11.800372 4.085010 26 C 3.735950 7.973079 9.819410 4.831778 6.818203 27 C 2.840966 6.460185 8.564315 4.832479 5.545680 28 C 4.873690 8.819370 10.745476 3.509287 7.911227 29 C 4.223582 7.473557 9.607436 3.509908 6.839733 30 C 5.069439 8.597614 10.649736 2.595193 7.921462 31 C 6.470617 9.728371 11.796135 1.159968 9.242883 32 H 3.327890 4.961265 5.978549 10.939911 2.140847 33 H 2.962043 2.720161 4.199039 9.365040 2.164534 34 H 3.988913 3.304957 3.917118 10.994545 2.197698 35 H 2.807877 5.334177 7.110246 9.346131 2.829652 36 H 4.068374 5.512141 6.830544 11.090784 2.771190 37 H 3.275119 6.411627 7.883620 10.194372 3.500348 38 H 3.768760 1.993183 4.083147 9.650557 1.934901 39 H 5.246342 3.541893 4.828564 11.462970 2.713067 40 H 7.577764 5.921293 5.385466 15.026326 4.725859 41 H 7.554438 5.219716 5.571417 13.929295 4.711315 42 H 6.373587 3.227732 2.152702 12.893994 3.924776 43 H 3.356631 7.350131 8.731324 7.731065 5.807646 44 H 7.161666 2.101098 2.150310 11.999267 4.923986 45 H 4.090994 8.430007 10.129700 5.633764 7.125682 46 H 2.471789 5.645134 7.815813 5.650268 4.742731 47 H 5.836447 9.800461 11.667085 3.491822 8.899253 48 H 4.855995 7.557869 9.746095 3.492574 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532138 3.910754 3.075942 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088193 1.393862 3.839504 4.492046 17 C 3.566392 3.638963 1.394844 3.627522 4.912191 18 C 3.672707 4.410198 5.889778 4.293175 2.217647 19 C 4.448055 4.387810 2.448925 4.862400 5.831682 20 C 4.744010 4.798508 2.438489 4.688917 6.168099 21 C 4.829585 2.528447 3.456221 6.032826 5.413416 22 C 3.915481 4.550162 6.181602 4.770558 2.436343 23 C 5.075361 5.073682 2.792551 5.194214 6.529098 24 C 4.940782 5.521587 7.020512 5.352434 3.585841 25 C 5.612392 3.475024 4.082587 6.531205 6.171635 26 C 6.159975 6.701199 8.326042 6.588365 4.722530 27 C 5.225221 5.707775 7.007961 5.441396 4.126027 28 C 7.353708 7.814526 9.423605 7.673769 5.972424 29 C 6.586581 6.977956 8.276335 6.709240 5.510736 30 C 7.537883 7.935852 9.402859 7.727174 6.302620 31 C 8.918587 9.259382 10.704543 9.041167 7.719751 32 H 1.093397 2.820923 2.634701 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183620 2.624189 34 H 2.746185 1.089004 2.863494 4.224628 3.071146 35 H 2.167379 4.190734 3.542107 1.090530 2.755185 36 H 2.171114 4.245627 2.704907 1.092567 3.447441 37 H 2.163717 4.705999 4.018383 1.092479 2.726331 38 H 3.224363 2.424007 2.714043 3.780127 3.754698 39 H 3.753462 3.880686 2.130287 3.631864 4.938105 40 H 5.161222 5.067867 3.424289 5.643454 6.474513 41 H 5.624893 5.706661 3.422489 5.391192 7.023713 42 H 4.987570 2.864246 3.752460 6.271980 5.568178 43 H 4.950375 5.420831 7.181151 5.813846 3.495998 44 H 6.467615 4.458131 4.880592 7.254552 7.021236 45 H 6.338677 6.919286 8.607021 6.861752 4.846113 46 H 4.581847 5.060418 6.146645 4.726503 3.725675 47 H 8.289196 8.740425 10.415002 8.629796 6.866144 48 H 7.053630 7.377349 8.512020 7.063636 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796358 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510819 4.147659 6.837625 4.230601 4.780751 22 C 6.655099 7.280238 1.367515 8.010441 8.550313 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769319 1.475714 9.253535 9.142173 25 C 4.683041 4.173633 7.310929 5.294666 4.836378 26 C 9.123624 9.133870 2.510061 10.488927 10.501125 27 C 8.072782 7.528453 2.483908 9.379332 8.906635 28 C 10.312726 10.122477 3.780504 11.670745 11.502620 29 C 9.391456 8.693901 3.763538 10.679800 10.060449 30 C 10.434107 9.927458 4.269713 11.758906 11.304753 31 C 11.781782 11.146803 5.704916 13.091574 12.513645 32 H 2.751931 3.850042 4.310123 3.981666 4.820212 33 H 4.138132 4.472477 3.618175 5.461286 5.724490 34 H 2.923809 4.160705 4.696621 4.203031 5.158412 35 H 4.565803 3.833893 4.109525 5.587751 4.990377 36 H 3.377842 3.005263 5.356390 4.164645 3.854494 37 H 4.558883 4.630798 4.321855 5.527154 5.584717 38 H 3.997522 2.873330 4.912439 5.045681 4.187600 39 H 3.350684 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839188 2.163316 8.901719 3.399786 1.083112 42 H 3.411913 4.634005 7.088811 4.058815 5.147547 43 H 7.572319 8.317318 2.212293 8.917384 9.574535 44 H 5.567528 4.712704 8.037166 6.062597 5.266643 45 H 9.261737 9.535066 2.740361 10.627619 10.875140 46 H 7.295595 6.557484 2.672965 8.560001 7.927327 47 H 11.252225 11.157564 4.654903 12.617890 12.535420 48 H 9.716673 8.764539 4.630725 10.951185 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793608 8.843798 0.000000 24 C 7.841136 2.537993 9.783002 0.000000 25 C 2.091132 7.715566 5.337624 8.014532 0.000000 26 C 8.966731 3.031832 11.090278 1.400496 9.217634 27 C 7.909667 3.763456 9.720918 1.400251 7.721208 28 C 9.996845 4.411924 12.188688 2.421671 10.036231 29 C 9.057148 4.946486 10.951190 2.421943 8.676060 30 C 10.038551 5.208142 12.127064 2.794186 9.791629 31 C 11.270369 6.619393 13.398728 4.229411 10.871965 32 H 4.832633 4.221261 4.845963 5.693920 5.970423 33 H 3.239210 3.840996 6.110760 4.615217 3.884416 34 H 2.644659 4.517353 5.147152 5.954858 4.136157 35 H 6.343086 4.880190 5.736295 4.917811 6.513312 36 H 6.020103 5.791848 4.338276 6.412946 6.495570 37 H 6.910559 4.657285 5.956007 5.393513 7.551894 38 H 3.705132 5.655950 5.087986 5.587575 3.185209 39 H 4.597535 7.261055 3.369265 7.389152 4.185247 40 H 4.720475 8.515662 2.161347 9.973192 6.024605 41 H 5.585731 9.420157 2.144185 9.811627 5.310982 42 H 1.080328 6.933982 4.875606 8.211505 3.150494 43 H 7.625575 1.079879 9.813997 2.942751 8.520084 44 H 3.135364 8.552934 5.900863 8.604928 1.080400 45 H 9.182679 2.744864 11.344054 2.162148 9.658356 46 H 7.219922 4.025237 8.806458 2.146489 6.912382 47 H 10.897050 5.075218 13.184311 3.404368 10.998794 48 H 9.324439 5.884772 11.092366 3.404938 8.705344 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755571 4.825386 6.829815 6.063779 6.962676 34 H 7.021088 6.359796 8.228130 7.669741 8.514584 35 H 6.211721 4.761077 7.162917 5.941606 7.047787 36 H 7.669631 6.422064 8.738476 7.660655 8.735785 37 H 6.492794 5.654244 7.607123 6.900881 7.786336 38 H 6.947041 5.176118 7.788348 6.252185 7.487616 39 H 8.782180 6.970314 9.663046 8.043109 9.335717 40 H 11.150584 10.206544 12.381129 11.534262 12.557970 41 H 11.193361 9.448706 12.122121 10.523919 11.818888 42 H 9.268778 8.446110 10.381130 9.651251 10.555578 43 H 2.929753 4.299349 4.258229 5.300102 5.283163 44 H 9.811746 8.161090 10.523044 8.996802 10.151574 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276950 3.312130 0.000000 34 H 9.878823 2.593864 1.778320 0.000000 35 H 8.297137 3.058463 4.282397 4.730456 0.000000 36 H 10.023436 2.492839 4.743554 4.531047 1.775913 37 H 9.105250 2.474572 4.897822 4.856648 1.774434 38 H 8.654484 4.034883 2.571811 3.478963 3.480641 39 H 10.486105 4.305565 4.508527 4.617700 3.518810 40 H 13.917343 4.512082 6.141394 4.678337 6.463626 41 H 12.964237 5.796011 6.571734 6.158340 5.545981 42 H 11.835664 4.756168 3.632460 2.540782 6.741894 43 H 6.623132 5.156666 4.671495 5.291637 5.938292 44 H 11.136701 6.907492 4.774631 5.187815 7.120299 45 H 4.583693 6.828593 6.010766 7.074255 6.644162 46 H 4.597578 5.588908 4.280173 5.824755 3.959152 47 H 2.675653 8.947838 7.744605 9.086293 8.163107 48 H 2.675796 8.059328 6.514371 8.172786 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815211 0.000000 39 H 3.149877 4.689413 2.394780 0.000000 40 H 4.973077 6.181354 6.023021 4.948314 0.000000 41 H 4.518761 6.285521 4.734762 2.494156 4.297952 42 H 6.246238 7.042840 4.522380 5.255242 4.317003 43 H 6.830495 5.623956 6.644434 8.318929 9.355298 44 H 7.183224 8.308080 3.709121 4.560058 6.823413 45 H 7.949811 6.655638 7.499280 9.293990 11.201525 46 H 5.630126 5.099326 4.217409 5.943336 9.439506 47 H 9.706587 8.493263 8.834693 10.723937 13.291030 48 H 7.930829 7.348418 6.307385 8.008319 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043192 0.000000 43 H 10.463366 7.604949 0.000000 44 H 5.541735 4.166382 9.360434 0.000000 45 H 11.636933 9.362793 2.295601 10.334177 0.000000 46 H 8.425467 7.825605 4.765770 7.322242 4.294798 47 H 13.175194 11.234743 4.715169 11.495830 2.455000 48 H 10.459453 10.012154 6.316032 8.902859 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627302 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 3103.0274524473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853323357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000625 -0.000003375 -0.000002099 2 9 0.000000403 -0.000002221 -0.000000326 3 9 -0.000000301 0.000001935 0.000000411 4 8 -0.000000269 0.000001585 0.000000661 5 7 0.000000210 -0.000000763 0.000003123 6 7 -0.000000085 -0.000000326 -0.000001665 7 7 -0.000000141 0.000000571 0.000004183 8 7 0.000000316 -0.000000537 0.000005664 9 7 -0.000000277 0.000001866 -0.000000497 10 6 -0.000000020 0.000000230 0.000000039 11 6 -0.000000034 -0.000000305 -0.000001757 12 6 0.000000321 -0.000001359 0.000001550 13 6 -0.000000078 0.000000593 0.000000485 14 6 -0.000000243 0.000001194 -0.000002900 15 6 0.000000235 -0.000001239 -0.000001981 16 6 0.000000146 -0.000000512 -0.000000279 17 6 -0.000000429 0.000002282 0.000000476 18 6 0.000000406 -0.000001492 -0.000001641 19 6 -0.000000049 -0.000000186 -0.000000056 20 6 -0.000000396 0.000002818 0.000000599 21 6 0.000000283 -0.000001769 0.000004048 22 6 0.000000389 -0.000003187 -0.000002144 23 6 -0.000000314 0.000001490 0.000000473 24 6 0.000000009 -0.000000742 -0.000001524 25 6 0.000000060 0.000000499 0.000005085 26 6 0.000000158 -0.000001759 -0.000001919 27 6 -0.000000172 0.000000794 -0.000000610 28 6 0.000000242 -0.000000985 -0.000001764 29 6 -0.000000267 0.000001612 -0.000000624 30 6 -0.000000100 0.000000546 -0.000000872 31 6 -0.000000278 0.000001378 -0.000000754 32 1 0.000000134 -0.000001342 -0.000002115 33 1 0.000000270 -0.000001445 0.000001568 34 1 0.000000473 -0.000002509 0.000001059 35 1 -0.000000409 0.000002105 -0.000002670 36 1 -0.000000343 0.000001685 -0.000002970 37 1 -0.000000182 0.000000670 -0.000004312 38 1 -0.000000249 0.000001702 0.000001866 39 1 -0.000000578 0.000003289 0.000000741 40 1 0.000000204 -0.000001136 -0.000000210 41 1 -0.000000661 0.000004091 0.000000892 42 1 0.000000575 -0.000002841 0.000003590 43 1 0.000000635 -0.000004238 -0.000002224 44 1 -0.000000155 0.000001611 0.000006385 45 1 0.000000474 -0.000002935 -0.000002535 46 1 -0.000000305 0.000001599 -0.000000457 47 1 0.000000246 -0.000001758 -0.000002042 48 1 -0.000000479 0.000002812 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000043 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 4.37D-11 DEPred=-1.50D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.31294056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.137969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702626 2.596025 2 9 0 -3.549742 -0.996932 1.767324 3 9 0 -6.992067 -0.956243 -1.398038 4 8 0 -0.814857 0.235608 -1.266424 5 7 0 -2.117998 2.018920 0.700421 6 7 0 1.555446 -1.053180 0.250006 7 7 0 -1.848172 2.725559 -0.421918 8 7 0 -3.657558 3.572040 0.624003 9 7 0 8.632067 0.992247 -1.669897 10 6 0 -1.513919 -0.222734 -0.135138 11 6 0 -0.878889 -1.581458 0.288208 12 6 0 -1.366040 0.817226 1.003273 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818768 -2.562047 -0.887494 15 6 0 0.489168 -1.409252 0.897561 16 6 0 -3.943089 -0.804524 0.487828 17 6 0 -3.470892 -0.248759 -1.767168 18 6 0 2.658562 -0.984792 1.075104 19 6 0 -5.286273 -0.986591 0.208976 20 6 0 -4.810129 -0.420903 -2.100110 21 6 0 -3.202414 2.529630 1.300675 22 6 0 2.416980 -1.301269 2.383377 23 6 0 -5.695603 -0.786907 -1.100037 24 6 0 3.953519 -0.574081 0.498793 25 6 0 -2.798464 3.644450 -0.421775 26 6 0 5.151759 -0.726299 1.207625 27 6 0 3.989672 -0.017036 -0.785378 28 6 0 6.357022 -0.323093 0.655860 29 6 0 5.189576 0.387668 -1.348641 30 6 0 6.378886 0.237060 -0.626874 31 6 0 7.624968 0.654441 -1.203886 32 1 0 -1.530682 -1.998298 1.060819 33 1 0 -0.311723 1.081037 1.105873 34 1 0 -1.733452 0.429160 1.952136 35 1 0 -0.159699 -2.178704 -1.667194 36 1 0 -1.814752 -2.714478 -1.309967 37 1 0 -0.436468 -3.527456 -0.547872 38 1 0 -1.011853 1.182605 -1.366719 39 1 0 -2.757870 0.030848 -2.532849 40 1 0 -5.983275 -1.271826 0.986471 41 1 0 -5.164108 -0.275474 -3.113363 42 1 0 -3.611544 2.120406 2.212956 43 1 0 3.101839 -1.308139 3.218278 44 1 0 -2.866363 4.390516 -1.200261 45 1 0 5.152422 -1.174107 2.195108 46 1 0 3.063254 0.096645 -1.335593 47 1 0 7.280160 -0.445718 1.210627 48 1 0 5.209128 0.820645 -2.342296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073538 3.504787 6.083722 2.957509 0.000000 6 N 2.560130 5.326196 8.705483 3.094975 4.809872 7 N 5.960930 4.641665 6.400635 2.825029 1.353436 8 N 7.158795 4.711084 5.976032 4.773515 2.188211 9 N 9.348245 12.812797 15.747510 9.485761 11.056055 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372226 2.392219 3.829887 12 C 3.662979 2.939983 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117750 6.399131 2.823203 5.019435 15 C 1.745161 4.152022 7.838614 3.014776 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246788 9.962525 4.363115 5.654927 19 C 6.542095 2.333259 2.343746 4.864580 4.394608 20 C 7.399411 4.108215 2.353794 4.133793 4.587295 21 C 5.942296 3.574218 5.813418 4.189626 1.340555 22 C 1.715644 6.006156 10.146345 5.111536 5.867028 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621476 11.115299 5.148689 6.605122 25 C 7.097829 5.186424 6.301251 4.033402 2.089188 26 C 4.705953 8.723681 12.422353 6.530443 7.787352 27 C 4.968843 8.019927 11.038843 4.835155 6.607295 28 C 6.079921 9.991666 13.521005 7.446017 8.792780 29 C 6.287150 9.380940 12.255651 6.006921 7.762750 30 C 6.759634 10.287495 13.446228 7.222116 8.782584 31 C 8.190717 11.680294 14.706792 8.450443 10.020658 32 H 2.775465 2.361882 6.079357 3.304361 4.075889 33 H 3.335176 3.903875 7.419372 2.568207 2.075246 34 H 3.345018 2.316635 6.387178 3.352672 2.059612 35 H 4.387737 4.968389 6.946086 2.533525 5.201978 36 H 4.787810 3.928088 5.468431 3.115235 5.151569 37 H 3.827759 4.632079 7.092940 3.849694 5.928580 38 H 5.213100 4.584047 6.351269 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849143 40 H 6.948557 2.570483 2.608283 5.836133 5.084407 41 H 8.352196 5.191126 2.597541 4.752723 5.393327 42 H 5.821945 3.149635 5.825203 4.845617 2.128084 43 H 2.452565 6.815104 11.105005 6.151114 6.682486 44 H 8.044078 6.188551 6.756359 4.634255 3.130033 45 H 4.439709 8.714474 12.666759 7.041159 8.080132 46 H 4.897777 7.386184 10.110487 3.881216 5.889471 47 H 6.780733 10.858200 14.517652 8.492896 9.729344 48 H 7.108160 9.844306 12.366006 6.147208 8.023763 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695664 12.765272 0.000000 10 C 3.202964 2.981007 4.424002 10.333087 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549776 2.430094 3.603318 10.350778 1.548989 13 C 4.651896 3.361869 4.203084 11.779296 1.536036 14 C 3.034384 5.406960 6.926065 10.127361 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204498 4.387982 12.884825 2.574380 17 C 5.475414 3.645474 4.511214 12.166806 2.548321 18 C 1.379250 6.026478 7.801383 6.864872 4.410785 19 C 6.842167 5.098884 4.858609 14.183305 3.864265 20 C 6.814937 4.635703 4.969186 13.523117 3.842575 21 C 6.047947 2.199929 1.323503 12.298080 3.533848 22 C 2.314100 6.502041 7.984018 7.766373 4.791463 23 C 7.380463 5.253569 5.111395 14.448953 4.328487 24 C 2.458086 6.737578 8.668015 5.389379 5.515269 25 C 6.440152 1.321899 1.355337 11.800382 4.085013 26 C 3.735953 7.973065 9.819388 4.831777 6.818200 27 C 2.840962 6.460213 8.564341 4.832479 5.545686 28 C 4.873692 8.819359 10.745459 3.509287 7.911224 29 C 4.223578 7.473583 9.607462 3.509909 6.839739 30 C 5.069438 8.597622 10.649741 2.595193 7.921463 31 C 6.470616 9.728381 11.796142 1.159968 9.242885 32 H 3.327891 4.961264 5.978552 10.939910 2.140846 33 H 2.962045 2.720161 4.199037 9.365049 2.164533 34 H 3.988914 3.304957 3.917118 10.994552 2.197698 35 H 2.807878 5.334177 7.110250 9.346126 2.829651 36 H 4.068374 5.512145 6.830555 11.090779 2.771193 37 H 3.275114 6.411628 7.883626 10.194360 3.500348 38 H 3.768761 1.993185 4.083152 9.650561 1.934901 39 H 5.246341 3.541899 4.828581 11.462968 2.713067 40 H 7.577764 5.921294 5.385479 15.026328 4.725859 41 H 7.554435 5.219723 5.571442 13.929291 4.711314 42 H 6.373587 3.227732 2.152703 12.894002 3.924778 43 H 3.356631 7.350126 8.731314 7.731070 5.807644 44 H 7.161668 2.101098 2.150310 11.999278 4.923989 45 H 4.091001 8.429979 10.129661 5.633763 7.125677 46 H 2.471781 5.645183 7.815862 5.650269 4.742743 47 H 5.836450 9.800441 11.667055 3.491821 8.899249 48 H 4.855990 7.557912 9.746139 3.492575 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492047 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410198 5.889778 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831682 20 C 4.744007 4.798511 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456229 6.032829 5.413416 22 C 3.915481 4.550158 6.181600 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194210 6.529097 24 C 4.940782 5.521589 7.020512 5.352432 3.585841 25 C 5.612394 3.475025 4.082594 6.531210 6.171635 26 C 6.159978 6.701188 8.326040 6.588375 4.722533 27 C 5.225216 5.707794 7.007964 5.441379 4.126024 28 C 7.353711 7.814519 9.423603 7.673776 5.972426 29 C 6.586577 6.977974 8.276338 6.709224 5.510733 30 C 7.537883 7.935858 9.402860 7.727170 6.302620 31 C 8.918586 9.259389 10.704543 9.041161 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190733 3.542103 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753460 3.880688 2.130288 3.631861 4.938103 40 H 5.161221 5.067868 3.424289 5.643452 6.474513 41 H 5.624890 5.706664 3.422490 5.391186 7.023710 42 H 4.987571 2.864245 3.752467 6.271982 5.568177 43 H 4.950374 5.420826 7.181149 5.813847 3.495997 44 H 6.467617 4.458131 4.880599 7.254558 7.021236 45 H 6.338684 6.919265 8.607018 6.861774 4.846118 46 H 4.581839 5.060452 6.146651 4.726472 3.725670 47 H 8.289200 8.740411 10.414998 8.629809 6.866147 48 H 7.053623 7.377376 8.512025 7.063610 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510826 4.147672 6.837623 4.230613 4.780767 22 C 6.655099 7.280235 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683045 4.173645 7.310928 5.294674 4.836393 26 C 9.123622 9.133867 2.510062 10.488926 10.501123 27 C 8.072787 7.528453 2.483908 9.379335 8.906634 28 C 10.312725 10.122474 3.780505 11.670744 11.502618 29 C 9.391460 8.693901 3.763538 10.679803 10.060447 30 C 10.434109 9.927457 4.269714 11.758907 11.304751 31 C 11.781784 11.146801 5.704917 13.091575 12.513642 32 H 2.751931 3.850041 4.310124 3.981665 4.820210 33 H 4.138133 4.472479 3.618175 5.461288 5.724492 34 H 2.923811 4.160708 4.696620 4.203034 5.158415 35 H 4.565800 3.833886 4.109528 5.587747 4.990369 36 H 3.377841 3.005262 5.356391 4.164642 3.854490 37 H 4.558884 4.630795 4.321852 5.527154 5.584714 38 H 3.997521 2.873332 4.912439 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145485 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411921 4.634017 7.088808 4.058828 5.147562 43 H 7.572318 8.317316 2.212293 8.917383 9.574533 44 H 5.567533 4.712718 8.037165 6.062606 5.266660 45 H 9.261735 9.535064 2.740363 10.627618 10.875139 46 H 7.295602 6.557486 2.672965 8.560006 7.927327 47 H 11.252222 11.157561 4.654904 12.617888 12.535417 48 H 9.716679 8.764539 4.630725 10.951189 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793623 8.843797 0.000000 24 C 7.841136 2.537994 9.783001 0.000000 25 C 2.091132 7.715560 5.337637 8.014533 0.000000 26 C 8.966712 3.031831 11.090276 1.400496 9.217616 27 C 7.909692 3.763459 9.720918 1.400251 7.721235 28 C 9.996831 4.411924 12.188686 2.421671 10.036216 29 C 9.057173 4.946489 10.951190 2.421943 8.676088 30 C 10.038557 5.208144 12.127063 2.794187 9.791635 31 C 11.270376 6.619396 13.398727 4.229412 10.871973 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239208 3.840991 6.110763 4.615219 3.884415 34 H 2.644659 4.517349 5.147156 5.954859 4.136157 35 H 6.343088 4.880193 5.736288 4.917812 6.513315 36 H 6.020110 5.791848 4.338272 6.412945 6.495578 37 H 6.910562 4.657284 5.956005 5.393507 7.551898 38 H 3.705135 5.655947 5.087987 5.587576 3.185213 39 H 4.597547 7.261053 3.369265 7.389150 4.185260 40 H 4.720485 8.515662 2.161347 9.973192 6.024612 41 H 5.585748 9.420154 2.144185 9.811624 5.311000 42 H 1.080328 6.933974 4.875622 8.211504 3.150495 43 H 7.625567 1.079879 9.813996 2.942753 8.520076 44 H 3.135364 8.552928 5.900877 8.604929 1.080400 45 H 9.182645 2.744861 11.344054 2.162149 9.658322 46 H 7.219967 4.025241 8.806459 2.146489 6.912433 47 H 10.897025 5.075217 13.184309 3.404368 10.998767 48 H 9.324479 5.884776 11.092366 3.404938 8.705390 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755558 4.825410 6.829806 6.063801 6.962682 34 H 7.021077 6.359813 8.228122 7.669757 8.514589 35 H 6.211734 4.761059 7.162927 5.941590 7.047785 36 H 7.669641 6.422049 8.738484 7.660641 8.735782 37 H 6.492806 5.654217 7.607130 6.900855 7.786326 38 H 6.947033 5.176132 7.788342 6.252197 7.487619 39 H 8.782178 6.970313 9.663043 8.043107 9.335715 40 H 11.150583 10.206548 12.381128 11.534266 12.557971 41 H 11.193359 9.448703 12.122118 10.523915 11.818884 42 H 9.268759 8.446132 10.381115 9.651273 10.555582 43 H 2.929750 4.299355 4.258229 5.300109 5.283168 44 H 9.811727 8.161118 10.523029 8.996831 10.151581 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312129 0.000000 34 H 9.878830 2.593861 1.778320 0.000000 35 H 8.297133 3.058463 4.282397 4.730455 0.000000 36 H 10.023432 2.492837 4.743555 4.531047 1.775912 37 H 9.105239 2.474573 4.897820 4.856647 1.774434 38 H 8.654487 4.034882 2.571810 3.478964 3.480640 39 H 10.486103 4.305563 4.508529 4.617703 3.518803 40 H 13.917344 4.512081 6.141395 4.678339 6.463622 41 H 12.964232 5.796008 6.571736 6.158343 5.545972 42 H 11.835670 4.756168 3.632457 2.540781 6.741895 43 H 6.623138 5.156665 4.671490 5.291632 5.938295 44 H 11.136710 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828601 6.010740 7.074233 6.644187 46 H 4.597578 5.588902 4.280216 5.824785 3.959116 47 H 2.675653 8.947842 7.744587 9.086278 8.163124 48 H 2.675797 8.059322 6.514404 8.172811 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149877 4.689410 2.394782 0.000000 40 H 4.973074 6.181355 6.023021 4.948314 0.000000 41 H 4.518756 6.285516 4.734763 2.494155 4.297952 42 H 6.246243 7.042842 4.522382 5.255252 4.317014 43 H 6.830495 5.623955 6.644431 8.318926 9.355297 44 H 7.183234 8.308085 3.709125 4.560073 6.823420 45 H 7.949831 6.655666 7.499267 9.293989 11.201523 46 H 5.630099 5.099281 4.217437 5.943336 9.439512 47 H 9.706600 8.493278 8.834683 10.723935 13.291027 48 H 7.930806 7.348380 6.307406 8.008318 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463362 7.604939 0.000000 44 H 5.541756 4.166383 9.360426 0.000000 45 H 11.636933 9.362759 2.295590 10.334142 0.000000 46 H 8.425463 7.825646 4.765778 7.322295 4.294798 47 H 13.175192 11.234717 4.715167 11.495802 2.454999 48 H 10.459447 10.012190 6.316041 8.902908 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627301 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 3103.0270187154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848986352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 5.77D-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 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3337 1616. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000438 -0.000003392 -0.000002294 2 9 0.000000346 -0.000002199 -0.000000446 3 9 -0.000000316 0.000001941 0.000000429 4 8 -0.000000231 0.000001605 0.000000531 5 7 0.000000350 -0.000001066 0.000003211 6 7 0.000000182 -0.000000425 -0.000001478 7 7 0.000000085 0.000000633 0.000003809 8 7 0.000000334 -0.000000903 0.000005305 9 7 -0.000000283 0.000001934 -0.000000535 10 6 0.000000012 0.000000152 0.000000210 11 6 0.000000108 -0.000000460 -0.000001686 12 6 0.000000240 -0.000001274 0.000001443 13 6 -0.000000107 0.000000690 0.000000062 14 6 -0.000000256 0.000001089 -0.000003032 15 6 0.000000122 -0.000001163 -0.000001698 16 6 0.000000010 -0.000000621 0.000000209 17 6 -0.000000428 0.000002345 0.000000498 18 6 0.000000102 -0.000001480 -0.000001802 19 6 0.000000068 -0.000000148 0.000000016 20 6 -0.000000504 0.000002757 0.000000682 21 6 0.000000189 -0.000001337 0.000004042 22 6 0.000000575 -0.000003101 -0.000002133 23 6 -0.000000197 0.000001556 0.000000239 24 6 0.000000084 -0.000000800 -0.000001475 25 6 -0.000000177 0.000000631 0.000005713 26 6 0.000000326 -0.000001691 -0.000001967 27 6 -0.000000132 0.000000933 -0.000000869 28 6 0.000000114 -0.000001046 -0.000001740 29 6 -0.000000254 0.000001552 -0.000000412 30 6 -0.000000051 0.000000662 -0.000001052 31 6 -0.000000436 0.000001214 -0.000000597 32 1 0.000000196 -0.000001356 -0.000002108 33 1 0.000000298 -0.000001436 0.000001563 34 1 0.000000413 -0.000002501 0.000001060 35 1 -0.000000406 0.000002119 -0.000002637 36 1 -0.000000365 0.000001696 -0.000002973 37 1 -0.000000214 0.000000697 -0.000004311 38 1 -0.000000285 0.000001797 0.000001858 39 1 -0.000000516 0.000003281 0.000000771 40 1 0.000000189 -0.000001148 -0.000000202 41 1 -0.000000681 0.000004090 0.000000906 42 1 0.000000537 -0.000002782 0.000003672 43 1 0.000000705 -0.000004237 -0.000002230 44 1 -0.000000122 0.000001524 0.000006382 45 1 0.000000453 -0.000003041 -0.000002514 46 1 -0.000000266 0.000001639 -0.000000395 47 1 0.000000253 -0.000001815 -0.000002068 48 1 -0.000000500 0.000002886 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000064 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.55D-11 DEPred=-7.14D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.72234906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00938 D104 -3.11906 0.00000 0.00000 0.00001 0.00001 -3.11905 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00001 -0.00001 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.372784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762558 -1.702632 2.596033 2 9 0 -3.549732 -0.996912 1.767339 3 9 0 -6.992075 -0.956232 -1.398003 4 8 0 -0.814857 0.235581 -1.266437 5 7 0 -2.117986 2.018923 0.700385 6 7 0 1.555445 -1.053183 0.250012 7 7 0 -1.848158 2.725546 -0.421964 8 7 0 -3.657555 3.572032 0.623934 9 7 0 8.632057 0.992296 -1.669871 10 6 0 -1.513916 -0.222744 -0.135142 11 6 0 -0.878889 -1.581465 0.288220 12 6 0 -1.366029 0.817232 1.003254 13 6 0 -2.998720 -0.432978 -0.467658 14 6 0 -0.818773 -2.562068 -0.887472 15 6 0 0.489169 -1.409256 0.897571 16 6 0 -3.943086 -0.804515 0.487844 17 6 0 -3.470897 -0.248775 -1.767161 18 6 0 2.658563 -0.984797 1.075107 19 6 0 -5.286272 -0.986575 0.209001 20 6 0 -4.810138 -0.420914 -2.100094 21 6 0 -3.202407 2.529637 1.300626 22 6 0 2.416985 -1.301275 2.383381 23 6 0 -5.695608 -0.786901 -1.100012 24 6 0 3.953518 -0.574080 0.498797 25 6 0 -2.798456 3.644431 -0.421840 26 6 0 5.151770 -0.726406 1.207583 27 6 0 3.989653 -0.016919 -0.785324 28 6 0 6.357032 -0.323189 0.655824 29 6 0 5.189557 0.387798 -1.348581 30 6 0 6.378880 0.237083 -0.626859 31 6 0 7.624961 0.654477 -1.203865 32 1 0 -1.530683 -1.998295 1.060836 33 1 0 -0.311711 1.081041 1.105848 34 1 0 -1.733442 0.429181 1.952124 35 1 0 -0.159698 -2.178737 -1.667173 36 1 0 -1.814757 -2.714494 -1.309946 37 1 0 -0.436481 -3.527475 -0.547838 38 1 0 -1.011849 1.182578 -1.366743 39 1 0 -2.757878 0.030819 -2.532848 40 1 0 -5.983272 -1.271798 0.986503 41 1 0 -5.164122 -0.275492 -3.113346 42 1 0 -3.611539 2.120428 2.212913 43 1 0 3.101848 -1.308141 3.218278 44 1 0 -2.866355 4.390484 -1.200339 45 1 0 5.152443 -1.174312 2.195023 46 1 0 3.063225 0.096843 -1.335503 47 1 0 7.280181 -0.445899 1.210553 48 1 0 5.209096 0.820867 -2.342196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600389 4.266424 6.292516 0.000000 5 N 5.073557 3.504790 6.083710 2.957507 0.000000 6 N 2.560130 5.326188 8.705484 3.094973 4.809861 7 N 5.960948 4.641670 6.400627 2.825027 1.353437 8 N 7.158816 4.711078 5.975988 4.773505 2.188211 9 N 9.348240 12.812780 15.747513 9.485755 11.056016 10 C 3.851197 2.891940 5.669484 1.406618 2.467403 11 C 2.834613 3.108520 6.372230 2.392220 3.829888 12 C 3.662996 2.939983 6.368956 2.406991 1.449562 13 C 5.014522 2.369990 4.133549 2.419561 2.855143 14 C 3.920974 4.117750 6.399141 2.823201 5.019434 15 C 1.745160 4.152016 7.838616 3.014780 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368675 17 C 6.250864 3.613671 3.610466 2.745884 3.614085 18 C 2.534430 6.246779 9.962525 4.363118 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394601 20 C 7.399415 4.108216 2.353794 4.133793 4.587284 21 C 5.942317 3.574214 5.813387 4.189619 1.340555 22 C 1.715645 6.006151 10.146346 5.111546 5.867040 23 C 7.497147 3.587561 1.341007 4.989479 4.890139 24 C 3.981740 7.621466 11.115300 5.148689 6.605109 25 C 7.097849 5.186424 6.301225 4.033395 2.089188 26 C 4.705953 8.723683 12.422354 6.530454 7.787390 27 C 4.968838 8.019901 11.038843 4.835136 6.607212 28 C 6.079919 9.991664 13.521007 7.446026 8.792804 29 C 6.287145 9.380913 12.255652 6.006904 7.762667 30 C 6.759630 10.287480 13.446230 7.222113 8.782554 31 C 8.190712 11.680278 14.706795 8.450439 10.020624 32 H 2.775463 2.361879 6.079358 3.304362 4.075891 33 H 3.335197 3.903875 7.419367 2.568208 2.075247 34 H 3.345036 2.316634 6.387170 3.352672 2.059612 35 H 4.387728 4.968391 6.946103 2.533525 5.201978 36 H 4.787806 3.928092 5.468443 3.115226 5.151565 37 H 3.827750 4.632076 7.092946 3.849694 5.928580 38 H 5.213113 4.584048 6.351267 0.972456 2.489183 39 H 6.457843 4.491645 4.493392 2.328316 3.849133 40 H 6.948556 2.570484 2.608282 5.836133 5.084403 41 H 8.352202 5.191126 2.597541 4.752723 5.393314 42 H 5.821966 3.149629 5.825167 4.845612 2.128085 43 H 2.452569 6.815101 11.105007 6.151124 6.682500 44 H 8.044097 6.188550 6.756330 4.634246 3.130033 45 H 4.439710 8.714484 12.666757 7.041177 8.080213 46 H 4.897770 7.386144 10.110486 3.881177 5.889327 47 H 6.780734 10.858206 14.517655 8.492911 9.729397 48 H 7.108154 9.844271 12.366009 6.147181 8.023639 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612383 10.695622 12.765232 0.000000 10 C 3.202960 2.981007 4.423993 10.333077 0.000000 11 C 2.491290 4.471486 5.864489 10.045718 1.558402 12 C 3.549766 2.430094 3.603317 10.350748 1.548989 13 C 4.651894 3.361868 4.203064 11.779290 1.536036 14 C 3.034389 5.406957 6.926053 10.127380 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204498 4.387963 12.884815 2.574380 17 C 5.475416 3.645467 4.511181 12.166808 2.548321 18 C 1.379249 6.026475 7.801384 6.864870 4.410783 19 C 6.842164 5.098881 4.858579 14.183299 3.864265 20 C 6.814940 4.635694 4.969145 13.523123 3.842576 21 C 6.047938 2.199929 1.323503 12.298041 3.533842 22 C 2.314101 6.502053 7.984035 7.766366 4.791468 23 C 7.380463 5.253561 5.111355 14.448954 4.328486 24 C 2.458086 6.737565 8.668007 5.389377 5.515265 25 C 6.440142 1.321899 1.355336 11.800340 4.085007 26 C 3.735945 7.973105 9.819442 4.831777 6.818208 27 C 2.840974 6.460123 8.564250 4.832478 5.545663 28 C 4.873686 8.819386 10.745498 3.509287 7.911229 29 C 4.223587 7.473494 9.607369 3.509908 6.839718 30 C 5.069439 8.597592 10.649713 2.595193 7.921455 31 C 6.470617 9.728344 11.796107 1.159968 9.242876 32 H 3.327891 4.961266 5.978546 10.939912 2.140847 33 H 2.962033 2.720161 4.199041 9.365014 2.164534 34 H 3.988906 3.304957 3.917117 10.994522 2.197698 35 H 2.807880 5.334176 7.110241 9.346144 2.829653 36 H 4.068376 5.512138 6.830535 11.090796 2.771189 37 H 3.275127 6.411626 7.883614 10.194394 3.500347 38 H 3.768756 1.993182 4.083142 9.650545 1.934901 39 H 5.246344 3.541889 4.828549 11.462974 2.713067 40 H 7.577761 5.921293 5.385454 15.026320 4.725859 41 H 7.554440 5.219712 5.571396 13.929303 4.711315 42 H 6.373580 3.227732 2.152702 12.893965 3.924773 43 H 3.356631 7.350140 8.731337 7.731056 5.807650 44 H 7.161658 2.101097 2.150309 11.999235 4.923983 45 H 4.090982 8.430062 10.129767 5.633765 7.125693 46 H 2.471804 5.645026 7.815703 5.650268 4.742702 47 H 5.836441 9.800498 11.667132 3.491821 8.899261 48 H 4.856004 7.557773 9.745992 3.492573 7.152560 11 12 13 14 15 11 C 0.000000 12 C 2.549967 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532138 3.910755 3.075944 0.000000 15 C 1.507497 2.900031 3.870702 2.495208 0.000000 16 C 3.167460 3.088192 1.393862 3.839507 4.492045 17 C 3.566393 3.638962 1.394844 3.627525 4.912192 18 C 3.672706 4.410194 5.889777 4.293176 2.217646 19 C 4.448055 4.387809 2.448925 4.862404 5.831681 20 C 4.744011 4.798506 2.438489 4.688922 6.168101 21 C 4.829583 2.528447 3.456213 6.032822 5.413415 22 C 3.915481 4.550167 6.181603 4.770556 2.436343 23 C 5.075362 5.073679 2.792551 5.194219 6.529098 24 C 4.940782 5.521577 7.020509 5.352438 3.585841 25 C 5.612390 3.475024 4.082582 6.531201 6.171635 26 C 6.159968 6.701215 8.326045 6.588346 4.722526 27 C 5.225228 5.707728 7.007951 5.441432 4.126031 28 C 7.353703 7.814535 9.423607 7.673756 5.972421 29 C 6.586588 6.977911 8.276326 6.709274 5.510739 30 C 7.537884 7.935834 9.402856 7.727184 6.302620 31 C 8.918589 9.259361 10.704539 9.041179 7.719751 32 H 1.093397 2.820925 2.634700 2.149549 2.110313 33 H 2.842384 1.091653 3.462397 4.183620 2.624189 34 H 2.746186 1.089004 2.863493 4.224629 3.071145 35 H 2.167379 4.190734 3.542111 1.090530 2.755184 36 H 2.171114 4.245626 2.704909 1.092567 3.447441 37 H 2.163717 4.705999 4.018384 1.092479 2.726332 38 H 3.224363 2.424007 2.714043 3.780125 3.754700 39 H 3.753463 3.880684 2.130287 3.631866 4.938107 40 H 5.161223 5.067865 3.424289 5.643459 6.474511 41 H 5.624895 5.706659 3.422489 5.391197 7.023715 42 H 4.987568 2.864247 3.752452 6.271977 5.568177 43 H 4.950376 5.420837 7.181154 5.813845 3.495998 44 H 6.467612 4.458130 4.880587 7.254547 7.021235 45 H 6.338663 6.919325 8.607027 6.861710 4.846103 46 H 4.581862 5.060340 6.146628 4.726568 3.725683 47 H 8.289188 8.740448 10.415007 8.629771 6.866139 48 H 7.053641 7.377285 8.512007 7.063687 6.143880 16 17 18 19 20 16 C 0.000000 17 C 2.369991 0.000000 18 C 6.630169 6.796359 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135193 2.424581 0.000000 21 C 3.510811 4.147648 6.837622 4.230590 4.780738 22 C 6.655098 7.280241 1.367515 8.010439 8.550315 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899972 7.769320 1.475714 9.253532 9.142175 25 C 4.683036 4.173623 7.310928 5.294659 4.836366 26 C 9.123625 9.133873 2.510060 10.488927 10.501127 27 C 8.072770 7.528451 2.483908 9.379324 8.906636 28 C 10.312726 10.122480 3.780503 11.670744 11.502623 29 C 9.391444 8.693900 3.763537 10.679792 10.060451 30 C 10.434101 9.927460 4.269712 11.758902 11.304756 31 C 11.781776 11.146804 5.704915 13.091569 12.513648 32 H 2.751930 3.850042 4.310122 3.981665 4.820211 33 H 4.138131 4.472477 3.618171 5.461285 5.724489 34 H 2.923807 4.160703 4.696616 4.203028 5.158409 35 H 4.565808 3.833900 4.109524 5.587758 4.990386 36 H 3.377847 3.005265 5.356390 4.164651 3.854498 37 H 4.558884 4.630799 4.321858 5.527156 5.584720 38 H 3.997522 2.873330 4.912441 5.045680 4.187599 39 H 3.350684 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865394 8.647053 1.082437 3.409887 41 H 3.839188 2.163317 8.901722 3.399786 1.083112 42 H 3.411903 4.633993 7.088808 4.058801 5.147532 43 H 7.572318 8.317322 2.212292 8.917383 9.574538 44 H 5.567524 4.712694 8.037165 6.062590 5.266631 45 H 9.261742 9.535068 2.740359 10.627620 10.875140 46 H 7.295575 6.557479 2.672965 8.559987 7.927327 47 H 11.252228 11.157568 4.654903 12.617892 12.535423 48 H 9.716657 8.764536 4.630725 10.951174 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886641 0.000000 23 C 4.793594 8.843798 0.000000 24 C 7.841126 2.537991 9.783001 0.000000 25 C 2.091132 7.715576 5.337613 8.014522 0.000000 26 C 8.966759 3.031835 11.090278 1.400496 9.217665 27 C 7.909607 3.763449 9.720915 1.400251 7.721143 28 C 9.996863 4.411925 12.188689 2.421670 10.036251 29 C 9.057087 4.946479 10.951188 2.421943 8.675993 30 C 10.038529 5.208138 12.127064 2.794185 9.791606 31 C 11.270342 6.619389 13.398728 4.229410 10.871937 32 H 4.832632 4.221260 4.845961 5.693920 5.970422 33 H 3.239212 3.841003 6.110759 4.615205 3.884418 34 H 2.644659 4.517357 5.147149 5.954847 4.136157 35 H 6.343083 4.880187 5.736303 4.917814 6.513309 36 H 6.020098 5.791847 4.338282 6.412949 6.495563 37 H 6.910556 4.657282 5.956010 5.393522 7.551890 38 H 3.705128 5.655958 5.087985 5.587572 3.185205 39 H 4.597524 7.261060 3.369265 7.389155 4.185236 40 H 4.720466 8.515660 2.161347 9.973187 6.024599 41 H 5.585717 9.420161 2.144185 9.811631 5.310968 42 H 1.080328 6.933990 4.875590 8.211495 3.150494 43 H 7.625586 1.079879 9.813998 2.942747 8.520095 44 H 3.135364 8.552944 5.900852 8.604919 1.080400 45 H 9.182740 2.744873 11.344054 2.162148 9.658420 46 H 7.219821 4.025227 8.806453 2.146490 6.912269 47 H 10.897091 5.075221 13.184313 3.404367 10.998838 48 H 9.324347 5.884764 11.092363 3.404938 8.705239 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720025 3.720405 2.453959 2.454232 1.435225 32 H 6.804000 6.148843 8.073789 7.527306 8.390853 33 H 5.755593 4.825328 6.829826 6.063724 6.962654 34 H 7.021102 6.359753 8.228137 7.669698 8.514565 35 H 6.211698 4.761117 7.162901 5.941644 7.047797 36 H 7.669612 6.422096 8.738463 7.660686 8.735794 37 H 6.492769 5.654297 7.607107 6.900931 7.786353 38 H 6.947056 5.176086 7.788359 6.252155 7.487607 39 H 8.782184 6.970315 9.663050 8.043111 9.335721 40 H 11.150583 10.206534 12.381128 11.534252 12.557964 41 H 11.193364 9.448712 12.122126 10.523926 11.818894 42 H 9.268805 8.446053 10.381147 9.651193 10.555556 43 H 2.929760 4.299335 4.258230 5.300088 5.283156 44 H 9.811778 8.161023 10.523067 8.996732 10.151551 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276926 3.312133 0.000000 34 H 9.878802 2.593866 1.778320 0.000000 35 H 8.297149 3.058463 4.282395 4.730456 0.000000 36 H 10.023447 2.492839 4.743553 4.531049 1.775913 37 H 9.105270 2.474571 4.897823 4.856650 1.774434 38 H 8.654474 4.034883 2.571811 3.478963 3.480640 39 H 10.486109 4.305564 4.508526 4.617698 3.518816 40 H 13.917337 4.512081 6.141392 4.678334 6.463632 41 H 12.964244 5.796010 6.571733 6.158337 5.545991 42 H 11.835638 4.756167 3.632462 2.540782 6.741891 43 H 6.623124 5.156667 4.671503 5.291642 5.938288 44 H 11.136673 6.907490 4.774632 5.187815 7.120294 45 H 4.583694 6.828580 6.010816 7.074293 6.644116 46 H 4.597578 5.588920 4.280074 5.824685 3.959230 47 H 2.675652 8.947831 7.744633 9.086314 8.163079 48 H 2.675796 8.059338 6.514293 8.172726 6.186860 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815211 0.000000 39 H 3.149875 4.689414 2.394779 0.000000 40 H 4.973084 6.181357 6.023020 4.948314 0.000000 41 H 4.518764 6.285524 4.734761 2.494157 4.297952 42 H 6.246234 7.042837 4.522377 5.255231 4.316990 43 H 6.830494 5.623953 6.644442 8.318934 9.355296 44 H 7.183216 8.308076 3.709117 4.560047 6.823407 45 H 7.949770 6.655579 7.499308 9.293992 11.201526 46 H 5.630184 5.099416 4.217348 5.943335 9.439491 47 H 9.706562 8.493229 8.834714 10.723943 13.291031 48 H 7.930879 7.348493 6.307338 8.008321 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043177 0.000000 43 H 10.463370 7.604960 0.000000 44 H 5.541720 4.166382 9.360446 0.000000 45 H 11.636932 9.362854 2.295627 10.334243 0.000000 46 H 8.425473 7.825511 4.765752 7.322127 4.294797 47 H 13.175198 11.234782 4.715176 11.495878 2.455002 48 H 10.459462 10.012067 6.316015 8.902748 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833698 0.0627303 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0281531298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9860329795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3341 2933. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003381 -0.000001989 2 9 0.000000427 -0.000002227 -0.000000305 3 9 -0.000000336 0.000001934 0.000000384 4 8 -0.000000307 0.000001582 0.000000699 5 7 0.000000231 -0.000000648 0.000003124 6 7 -0.000000202 -0.000000257 -0.000001716 7 7 -0.000000285 0.000000497 0.000004388 8 7 0.000000318 -0.000000283 0.000005773 9 7 -0.000000263 0.000001833 -0.000000476 10 6 -0.000000043 0.000000232 -0.000000019 11 6 -0.000000113 -0.000000215 -0.000001767 12 6 0.000000347 -0.000001378 0.000001609 13 6 -0.000000099 0.000000520 0.000000730 14 6 -0.000000235 0.000001240 -0.000002809 15 6 0.000000283 -0.000001299 -0.000002177 16 6 0.000000258 -0.000000460 -0.000000549 17 6 -0.000000430 0.000002247 0.000000470 18 6 0.000000573 -0.000001483 -0.000001546 19 6 -0.000000115 -0.000000197 -0.000000106 20 6 -0.000000326 0.000002855 0.000000546 21 6 0.000000330 -0.000001977 0.000003991 22 6 0.000000317 -0.000003235 -0.000002220 23 6 -0.000000336 0.000001449 0.000000616 24 6 -0.000000083 -0.000000722 -0.000001571 25 6 0.000000120 0.000000451 0.000004846 26 6 0.000000058 -0.000001777 -0.000001905 27 6 -0.000000177 0.000000696 -0.000000445 28 6 0.000000335 -0.000000961 -0.000001756 29 6 -0.000000330 0.000001651 -0.000000756 30 6 -0.000000165 0.000000455 -0.000000720 31 6 -0.000000137 0.000001489 -0.000000865 32 1 0.000000099 -0.000001322 -0.000002128 33 1 0.000000243 -0.000001449 0.000001566 34 1 0.000000508 -0.000002511 0.000001058 35 1 -0.000000404 0.000002104 -0.000002699 36 1 -0.000000340 0.000001683 -0.000002973 37 1 -0.000000165 0.000000655 -0.000004315 38 1 -0.000000212 0.000001681 0.000001847 39 1 -0.000000605 0.000003294 0.000000730 40 1 0.000000210 -0.000001127 -0.000000212 41 1 -0.000000651 0.000004091 0.000000883 42 1 0.000000599 -0.000002893 0.000003580 43 1 0.000000595 -0.000004248 -0.000002201 44 1 -0.000000163 0.000001653 0.000006389 45 1 0.000000491 -0.000002894 -0.000002547 46 1 -0.000000310 0.000001600 -0.000000476 47 1 0.000000239 -0.000001747 -0.000002042 48 1 -0.000000464 0.000002795 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000088 Search for a local minimum. Step number 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= 1.46D-11 DEPred=-5.37D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.00699483D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55700 0.44300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87556 0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90718 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 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=-2.945979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702632 2.596029 2 9 0 -3.549737 -0.996917 1.767333 3 9 0 -6.992072 -0.956241 -1.398019 4 8 0 -0.814857 0.235591 -1.266432 5 7 0 -2.117990 2.018922 0.700400 6 7 0 1.555445 -1.053181 0.250009 7 7 0 -1.848163 2.725552 -0.421945 8 7 0 -3.657550 3.572041 0.623967 9 7 0 8.632060 0.992276 -1.669882 10 6 0 -1.513918 -0.222740 -0.135141 11 6 0 -0.878890 -1.581463 0.288215 12 6 0 -1.366033 0.817229 1.003261 13 6 0 -2.998720 -0.432975 -0.467661 14 6 0 -0.818772 -2.562060 -0.887481 15 6 0 0.489168 -1.409255 0.897566 16 6 0 -3.943088 -0.804518 0.487837 17 6 0 -3.470895 -0.248771 -1.767165 18 6 0 2.658562 -0.984795 1.075106 19 6 0 -5.286273 -0.986582 0.208990 20 6 0 -4.810134 -0.420913 -2.100102 21 6 0 -3.202406 2.529637 1.300649 22 6 0 2.416982 -1.301275 2.383379 23 6 0 -5.695606 -0.786906 -1.100023 24 6 0 3.953517 -0.574080 0.498796 25 6 0 -2.798456 3.644442 -0.421811 26 6 0 5.151765 -0.726360 1.207601 27 6 0 3.989660 -0.016967 -0.785346 28 6 0 6.357027 -0.323147 0.655840 29 6 0 5.189563 0.387745 -1.348605 30 6 0 6.378881 0.237075 -0.626865 31 6 0 7.624963 0.654463 -1.203874 32 1 0 -1.530684 -1.998296 1.060829 33 1 0 -0.311715 1.081039 1.105857 34 1 0 -1.733446 0.429172 1.952128 35 1 0 -0.159701 -2.178723 -1.667183 36 1 0 -1.814756 -2.714489 -1.309954 37 1 0 -0.436475 -3.527467 -0.547852 38 1 0 -1.011851 1.182589 -1.366735 39 1 0 -2.757875 0.030828 -2.532850 40 1 0 -5.983274 -1.271810 0.986490 41 1 0 -5.164116 -0.275490 -3.113355 42 1 0 -3.611537 2.120422 2.212933 43 1 0 3.101843 -1.308143 3.218278 44 1 0 -2.866354 4.390501 -1.200303 45 1 0 5.152434 -1.174225 2.195059 46 1 0 3.063236 0.096760 -1.335540 47 1 0 7.280171 -0.445821 1.210585 48 1 0 5.209108 0.820775 -2.342238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073550 3.504787 6.083719 2.957508 0.000000 6 N 2.560131 5.326191 8.705483 3.094973 4.809864 7 N 5.960942 4.641667 6.400634 2.825028 1.353436 8 N 7.158808 4.711082 5.976019 4.773511 2.188211 9 N 9.348242 12.812787 15.747511 9.485757 11.056030 10 C 3.851194 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662990 2.939982 6.368960 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855145 14 C 3.920976 4.117751 6.399135 2.823202 5.019435 15 C 1.745161 4.152019 7.838614 3.014779 4.311443 16 C 5.233943 1.352351 3.588283 3.734316 3.368676 17 C 6.250862 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246782 9.962524 4.363116 5.654924 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133793 4.587292 21 C 5.942309 3.574216 5.813409 4.189623 1.340555 22 C 1.715645 6.006153 10.146345 5.111542 5.867035 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981740 7.621469 11.115299 5.148689 6.605112 25 C 7.097842 5.186424 6.301245 4.033400 2.089188 26 C 4.705954 8.723682 12.422353 6.530449 7.787371 27 C 4.968840 8.019911 11.038842 4.835144 6.607244 28 C 6.079920 9.991664 13.521005 7.446022 8.792791 29 C 6.287147 9.380923 12.255650 6.006910 7.762699 30 C 6.759632 10.287486 13.446228 7.222113 8.782563 31 C 8.190714 11.680284 14.706793 8.450440 10.020635 32 H 2.775464 2.361881 6.079356 3.304361 4.075890 33 H 3.335190 3.903874 7.419371 2.568208 2.075247 34 H 3.345029 2.316634 6.387175 3.352672 2.059612 35 H 4.387732 4.968391 6.946093 2.533525 5.201978 36 H 4.787806 3.928092 5.468436 3.115231 5.151568 37 H 3.827752 4.632079 7.092943 3.849693 5.928580 38 H 5.213109 4.584047 6.351268 0.972456 2.489185 39 H 6.457841 4.491645 4.493392 2.328317 3.849140 40 H 6.948556 2.570483 2.608283 5.836133 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393323 42 H 5.821957 3.149633 5.825191 4.845615 2.128084 43 H 2.452567 6.815102 11.105006 6.151121 6.682494 44 H 8.044091 6.188551 6.756352 4.634252 3.130033 45 H 4.439710 8.714480 12.666757 7.041170 8.080176 46 H 4.897773 7.386160 10.110486 3.881192 5.889385 47 H 6.780734 10.858203 14.517653 8.492904 9.729372 48 H 7.108157 9.844284 12.366006 6.147191 8.023687 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695637 12.765243 0.000000 10 C 3.202961 2.981007 4.423999 10.333081 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549768 2.430094 3.603318 10.350758 1.548989 13 C 4.651895 3.361869 4.203078 11.779292 1.536036 14 C 3.034387 5.406959 6.926061 10.127373 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509288 4.204498 4.387976 12.884819 2.574380 17 C 5.475414 3.645473 4.511203 12.166806 2.548321 18 C 1.379249 6.026475 7.801381 6.864871 4.410783 19 C 6.842165 5.098884 4.858600 14.183301 3.864265 20 C 6.814938 4.635701 4.969173 13.523120 3.842576 21 C 6.047940 2.199929 1.323503 12.298053 3.533846 22 C 2.314101 6.502048 7.984026 7.766369 4.791467 23 C 7.380462 5.253568 5.111383 14.448953 4.328487 24 C 2.458086 6.737568 8.668006 5.389378 5.515266 25 C 6.440144 1.321899 1.355336 11.800354 4.085011 26 C 3.735948 7.973086 9.819414 4.831777 6.818204 27 C 2.840969 6.460158 8.564284 4.832479 5.545672 28 C 4.873689 8.819372 10.745476 3.509287 7.911226 29 C 4.223583 7.473529 9.607403 3.509909 6.839726 30 C 5.069438 8.597602 10.649719 2.595193 7.921458 31 C 6.470616 9.728357 11.796116 1.159968 9.242879 32 H 3.327891 4.961265 5.978550 10.939911 2.140846 33 H 2.962035 2.720161 4.199038 9.365026 2.164534 34 H 3.988907 3.304957 3.917118 10.994533 2.197698 35 H 2.807881 5.334176 7.110247 9.346138 2.829651 36 H 4.068376 5.512143 6.830549 11.090790 2.771192 37 H 3.275121 6.411627 7.883622 10.194379 3.500348 38 H 3.768757 1.993183 4.083148 9.650551 1.934901 39 H 5.246342 3.541897 4.828571 11.462971 2.713067 40 H 7.577762 5.921295 5.385471 15.026323 4.725859 41 H 7.554436 5.219721 5.571428 13.929297 4.711315 42 H 6.373580 3.227732 2.152703 12.893976 3.924776 43 H 3.356631 7.350135 8.731326 7.731063 5.807647 44 H 7.161661 2.101098 2.150310 11.999248 4.923987 45 H 4.090991 8.430025 10.129718 5.633764 7.125686 46 H 2.471794 5.645089 7.815766 5.650269 4.742718 47 H 5.836445 9.800471 11.667094 3.491821 8.899255 48 H 4.855997 7.557828 9.746048 3.492574 7.152571 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393862 3.839505 4.492045 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672706 4.410195 5.889777 4.293176 2.217647 19 C 4.448054 4.387811 2.448925 4.862401 5.831681 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032827 5.413415 22 C 3.915481 4.550163 6.181602 4.770556 2.436343 23 C 5.075360 5.073683 2.792551 5.194213 6.529097 24 C 4.940782 5.521580 7.020510 5.352436 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171635 26 C 6.159973 6.701202 8.326042 6.588359 4.722529 27 C 5.225223 5.707753 7.007955 5.441410 4.126028 28 C 7.353707 7.814526 9.423604 7.673765 5.972423 29 C 6.586583 6.977935 8.276329 6.709253 5.510736 30 C 7.537883 7.935841 9.402857 7.727178 6.302620 31 C 8.918587 9.259371 10.704540 9.041172 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863494 4.224628 3.071144 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754699 39 H 3.753461 3.880687 2.130287 3.631862 4.938104 40 H 5.161222 5.067867 3.424289 5.643455 6.474511 41 H 5.624891 5.706662 3.422489 5.391189 7.023711 42 H 4.987570 2.864246 3.752462 6.271980 5.568176 43 H 4.950375 5.420833 7.181152 5.813845 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021236 45 H 6.338672 6.919298 8.607023 6.861738 4.846110 46 H 4.581852 5.060384 6.146637 4.726528 3.725677 47 H 8.289193 8.740430 10.415003 8.629787 6.866143 48 H 7.053633 7.377320 8.512013 7.063655 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147664 6.837620 4.230605 4.780758 22 C 6.655098 7.280238 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899974 7.769318 1.475714 9.253533 9.142172 25 C 4.683043 4.173639 7.310926 5.294670 4.836386 26 C 9.123623 9.133870 2.510061 10.488926 10.501125 27 C 8.072776 7.528451 2.483908 9.379328 8.906634 28 C 10.312725 10.122477 3.780504 11.670744 11.502620 29 C 9.391449 8.693899 3.763537 10.679795 10.060448 30 C 10.434103 9.927458 4.269713 11.758903 11.304753 31 C 11.781778 11.146802 5.704915 13.091571 12.513644 32 H 2.751930 3.850040 4.310123 3.981664 4.820209 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923809 4.160707 4.696616 4.203032 5.158413 35 H 4.565804 3.833891 4.109527 5.587752 4.990375 36 H 3.377845 3.005263 5.356391 4.164647 3.854493 37 H 4.558885 4.630796 4.321854 5.527155 5.584716 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411914 4.634009 7.088805 4.058818 5.147552 43 H 7.572318 8.317319 2.212292 8.917383 9.574535 44 H 5.567531 4.712711 8.037163 6.062602 5.266653 45 H 9.261739 9.535066 2.740361 10.627619 10.875139 46 H 7.295586 6.557481 2.672964 8.559994 7.927326 47 H 11.252225 11.157564 4.654903 12.617889 12.535420 48 H 9.716665 8.764536 4.630725 10.951179 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793614 8.843797 0.000000 24 C 7.841127 2.537992 9.783000 0.000000 25 C 2.091132 7.715569 5.337631 8.014523 0.000000 26 C 8.966735 3.031834 11.090277 1.400496 9.217640 27 C 7.909639 3.763453 9.720915 1.400251 7.721178 28 C 9.996845 4.411925 12.188687 2.421671 10.036232 29 C 9.057119 4.946483 10.951187 2.421943 8.676029 30 C 10.038536 5.208141 12.127063 2.794186 9.791614 31 C 11.270352 6.619392 13.398727 4.229411 10.871948 32 H 4.832634 4.221260 4.845959 5.693920 5.970424 33 H 3.239209 3.840998 6.110762 4.615208 3.884416 34 H 2.644659 4.517353 5.147154 5.954850 4.136157 35 H 6.343086 4.880190 5.736294 4.917815 6.513312 36 H 6.020107 5.791847 4.338276 6.412948 6.495573 37 H 6.910560 4.657281 5.956007 5.393515 7.551895 38 H 3.705132 5.655955 5.087986 5.587573 3.185210 39 H 4.597540 7.261057 3.369265 7.389152 4.185253 40 H 4.720479 8.515660 2.161347 9.973188 6.024609 41 H 5.585738 9.420157 2.144185 9.811627 5.310991 42 H 1.080328 6.933981 4.875611 8.211495 3.150494 43 H 7.625577 1.079879 9.813996 2.942750 8.520087 44 H 3.135364 8.552937 5.900871 8.604920 1.080400 45 H 9.182696 2.744868 11.344054 2.162148 9.658375 46 H 7.219879 4.025233 8.806454 2.146489 6.912335 47 H 10.897059 5.075220 13.184310 3.404368 10.998804 48 H 9.324398 5.884770 11.092363 3.404938 8.705298 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804004 6.148838 8.073792 7.527302 8.390852 33 H 5.755575 4.825359 6.829815 6.063753 6.962663 34 H 7.021089 6.359775 8.228128 7.669720 8.514573 35 H 6.211715 4.761094 7.162914 5.941622 7.047793 36 H 7.669625 6.422077 8.738473 7.660668 8.735790 37 H 6.492784 5.654262 7.607116 6.900898 7.786341 38 H 6.947045 5.176104 7.788351 6.252171 7.487611 39 H 8.782181 6.970314 9.663047 8.043109 9.335717 40 H 11.150582 10.206539 12.381127 11.534257 12.557966 41 H 11.193361 9.448707 12.122121 10.523920 11.818888 42 H 9.268781 8.446082 10.381129 9.651222 10.555562 43 H 2.929756 4.299344 4.258231 5.300097 5.283162 44 H 9.811753 8.161059 10.523046 8.996769 10.151559 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276937 3.312131 0.000000 34 H 9.878811 2.593864 1.778320 0.000000 35 H 8.297143 3.058463 4.282395 4.730455 0.000000 36 H 10.023442 2.492838 4.743554 4.531048 1.775913 37 H 9.105256 2.474573 4.897820 4.856648 1.774434 38 H 8.654478 4.034882 2.571811 3.478963 3.480639 39 H 10.486106 4.305562 4.508528 4.617701 3.518807 40 H 13.917339 4.512080 6.141394 4.678337 6.463627 41 H 12.964238 5.796007 6.571736 6.158341 5.545979 42 H 11.835646 4.756168 3.632459 2.540782 6.741893 43 H 6.623131 5.156666 4.671498 5.291637 5.938291 44 H 11.136683 6.907493 4.774631 5.187816 7.120299 45 H 4.583694 6.828589 6.010782 7.074266 6.644148 46 H 4.597578 5.588912 4.280130 5.824724 3.959183 47 H 2.675652 8.947836 7.744611 9.086297 8.163099 48 H 2.675797 8.059331 6.514337 8.172759 6.186824 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149875 4.689411 2.394781 0.000000 40 H 4.973079 6.181357 6.023021 4.948314 0.000000 41 H 4.518758 6.285518 4.734763 2.494156 4.297952 42 H 6.246241 7.042841 4.522380 5.255245 4.317006 43 H 6.830493 5.623951 6.644439 8.318931 9.355295 44 H 7.183228 8.308082 3.709122 4.560066 6.823417 45 H 7.949797 6.655615 7.499290 9.293991 11.201524 46 H 5.630149 5.099358 4.217384 5.943334 9.439499 47 H 9.706579 8.493249 8.834700 10.723939 13.291029 48 H 7.930849 7.348444 6.307364 8.008318 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463366 7.604949 0.000000 44 H 5.541746 4.166382 9.360437 0.000000 45 H 11.636932 9.362809 2.295611 10.334197 0.000000 46 H 8.425468 7.825564 4.765764 7.322194 4.294797 47 H 13.175194 11.234750 4.715173 11.495841 2.455001 48 H 10.459454 10.012114 6.316027 8.902811 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627303 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 3103.0275432866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854231792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1350 251. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003392 -0.000002223 2 9 0.000000375 -0.000002213 -0.000000379 3 9 -0.000000335 0.000001936 0.000000405 4 8 -0.000000286 0.000001647 0.000000608 5 7 0.000000162 -0.000000791 0.000003175 6 7 -0.000000011 -0.000000369 -0.000001611 7 7 -0.000000036 0.000000525 0.000004075 8 7 0.000000181 -0.000000684 0.000005581 9 7 -0.000000346 0.000001877 -0.000000485 10 6 -0.000000044 0.000000169 0.000000131 11 6 -0.000000007 -0.000000334 -0.000001723 12 6 0.000000238 -0.000001285 0.000001463 13 6 -0.000000113 0.000000626 0.000000267 14 6 -0.000000250 0.000001133 -0.000002974 15 6 0.000000189 -0.000001215 -0.000001832 16 6 0.000000118 -0.000000539 -0.000000160 17 6 -0.000000349 0.000002310 0.000000595 18 6 0.000000241 -0.000001491 -0.000001689 19 6 0.000000025 -0.000000169 0.000000009 20 6 -0.000000461 0.000002791 0.000000606 21 6 0.000000418 -0.000001742 0.000004065 22 6 0.000000468 -0.000003165 -0.000002067 23 6 -0.000000260 0.000001515 0.000000385 24 6 0.000000126 -0.000000775 -0.000001492 25 6 0.000000084 0.000000562 0.000005292 26 6 0.000000223 -0.000001696 -0.000001930 27 6 -0.000000166 0.000000840 -0.000000764 28 6 0.000000155 -0.000001035 -0.000001678 29 6 -0.000000285 0.000001576 -0.000000559 30 6 -0.000000150 0.000000582 -0.000000937 31 6 -0.000000173 0.000001358 -0.000000754 32 1 0.000000187 -0.000001352 -0.000002119 33 1 0.000000266 -0.000001445 0.000001567 34 1 0.000000460 -0.000002491 0.000001043 35 1 -0.000000414 0.000002110 -0.000002646 36 1 -0.000000344 0.000001694 -0.000002969 37 1 -0.000000198 0.000000678 -0.000004314 38 1 -0.000000239 0.000001719 0.000001854 39 1 -0.000000554 0.000003284 0.000000757 40 1 0.000000192 -0.000001142 -0.000000210 41 1 -0.000000681 0.000004093 0.000000884 42 1 0.000000557 -0.000002771 0.000003603 43 1 0.000000661 -0.000004241 -0.000002241 44 1 -0.000000152 0.000001598 0.000006367 45 1 0.000000463 -0.000002975 -0.000002531 46 1 -0.000000289 0.000001617 -0.000000430 47 1 0.000000265 -0.000001780 -0.000002054 48 1 -0.000000482 0.000002850 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000017 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 5.91D-12 DEPred=-2.95D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.32765486D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 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0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.250737D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702633 2.596029 2 9 0 -3.549738 -0.996915 1.767333 3 9 0 -6.992071 -0.956243 -1.398021 4 8 0 -0.814857 0.235592 -1.266432 5 7 0 -2.117990 2.018923 0.700400 6 7 0 1.555444 -1.053180 0.250010 7 7 0 -1.848163 2.725552 -0.421945 8 7 0 -3.657549 3.572042 0.623969 9 7 0 8.632060 0.992275 -1.669883 10 6 0 -1.513918 -0.222740 -0.135141 11 6 0 -0.878890 -1.581462 0.288215 12 6 0 -1.366033 0.817230 1.003261 13 6 0 -2.998720 -0.432975 -0.467661 14 6 0 -0.818773 -2.562060 -0.887480 15 6 0 0.489168 -1.409255 0.897566 16 6 0 -3.943088 -0.804517 0.487836 17 6 0 -3.470894 -0.248772 -1.767165 18 6 0 2.658562 -0.984795 1.075106 19 6 0 -5.286273 -0.986582 0.208989 20 6 0 -4.810133 -0.420916 -2.100103 21 6 0 -3.202405 2.529638 1.300650 22 6 0 2.416982 -1.301276 2.383379 23 6 0 -5.695605 -0.786908 -1.100025 24 6 0 3.953517 -0.574080 0.498796 25 6 0 -2.798456 3.644443 -0.421810 26 6 0 5.151765 -0.726361 1.207600 27 6 0 3.989659 -0.016966 -0.785346 28 6 0 6.357027 -0.323149 0.655839 29 6 0 5.189563 0.387746 -1.348605 30 6 0 6.378881 0.237075 -0.626866 31 6 0 7.624963 0.654463 -1.203875 32 1 0 -1.530684 -1.998295 1.060830 33 1 0 -0.311715 1.081039 1.105857 34 1 0 -1.733445 0.429173 1.952129 35 1 0 -0.159702 -2.178724 -1.667182 36 1 0 -1.814757 -2.714490 -1.309952 37 1 0 -0.436475 -3.527467 -0.547851 38 1 0 -1.011851 1.182589 -1.366735 39 1 0 -2.757874 0.030826 -2.532850 40 1 0 -5.983274 -1.271809 0.986488 41 1 0 -5.164114 -0.275494 -3.113356 42 1 0 -3.611536 2.120423 2.212935 43 1 0 3.101844 -1.308144 3.218278 44 1 0 -2.866354 4.390502 -1.200302 45 1 0 5.152434 -1.174227 2.195058 46 1 0 3.063235 0.096764 -1.335539 47 1 0 7.280172 -0.445824 1.210583 48 1 0 5.209107 0.820778 -2.342237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600386 4.266424 6.292516 0.000000 5 N 5.073551 3.504786 6.083720 2.957508 0.000000 6 N 2.560131 5.326192 8.705482 3.094973 4.809863 7 N 5.960943 4.641665 6.400635 2.825028 1.353436 8 N 7.158809 4.711080 5.976023 4.773512 2.188211 9 N 9.348242 12.812787 15.747510 9.485757 11.056031 10 C 3.851195 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372226 2.392219 3.829887 12 C 3.662991 2.939982 6.368961 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920975 4.117752 6.399133 2.823203 5.019435 15 C 1.745161 4.152020 7.838614 3.014778 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368676 17 C 6.250862 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246783 9.962524 4.363116 5.654924 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133792 4.587294 21 C 5.942309 3.574215 5.813412 4.189624 1.340555 22 C 1.715644 6.006155 10.146345 5.111542 5.867035 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621470 11.115298 5.148688 6.605112 25 C 7.097843 5.186423 6.301247 4.033400 2.089188 26 C 4.705954 8.723683 12.422353 6.530449 7.787372 27 C 4.968840 8.019911 11.038841 4.835143 6.607243 28 C 6.079920 9.991665 13.521005 7.446022 8.792792 29 C 6.287147 9.380923 12.255649 6.006909 7.762698 30 C 6.759632 10.287486 13.446227 7.222113 8.782564 31 C 8.190714 11.680285 14.706792 8.450439 10.020635 32 H 2.775464 2.361882 6.079356 3.304361 4.075889 33 H 3.335191 3.903874 7.419372 2.568207 2.075247 34 H 3.345029 2.316634 6.387176 3.352672 2.059612 35 H 4.387732 4.968391 6.946091 2.533525 5.201978 36 H 4.787806 3.928092 5.468434 3.115232 5.151569 37 H 3.827750 4.632080 7.092941 3.849694 5.928580 38 H 5.213110 4.584047 6.351269 0.972456 2.489185 39 H 6.457840 4.491645 4.493392 2.328317 3.849142 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352198 5.191126 2.597541 4.752723 5.393326 42 H 5.821957 3.149631 5.825195 4.845616 2.128084 43 H 2.452567 6.815104 11.105006 6.151121 6.682495 44 H 8.044092 6.188549 6.756354 4.634252 3.130033 45 H 4.439710 8.714481 12.666757 7.041170 8.080178 46 H 4.897773 7.386159 10.110485 3.881191 5.889383 47 H 6.780734 10.858205 14.517653 8.492904 9.729373 48 H 7.108157 9.844284 12.366005 6.147190 8.023686 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695638 12.765244 0.000000 10 C 3.202961 2.981007 4.424000 10.333081 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549768 2.430094 3.603318 10.350758 1.548989 13 C 4.651894 3.361869 4.203079 11.779292 1.536036 14 C 3.034387 5.406959 6.926062 10.127373 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509288 4.204498 4.387976 12.884819 2.574380 17 C 5.475413 3.645474 4.511207 12.166806 2.548321 18 C 1.379249 6.026476 7.801381 6.864871 4.410784 19 C 6.842165 5.098884 4.858601 14.183301 3.864265 20 C 6.814937 4.635703 4.969178 13.523119 3.842575 21 C 6.047939 2.199929 1.323503 12.298053 3.533846 22 C 2.314101 6.502050 7.984027 7.766369 4.791467 23 C 7.380462 5.253568 5.111387 14.448952 4.328487 24 C 2.458086 6.737569 8.668006 5.389378 5.515266 25 C 6.440144 1.321899 1.355336 11.800354 4.085012 26 C 3.735948 7.973087 9.819415 4.831777 6.818204 27 C 2.840969 6.460158 8.564283 4.832479 5.545671 28 C 4.873689 8.819373 10.745477 3.509287 7.911227 29 C 4.223583 7.473528 9.607402 3.509909 6.839725 30 C 5.069438 8.597602 10.649719 2.595193 7.921458 31 C 6.470616 9.728358 11.796116 1.159968 9.242879 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962035 2.720161 4.199038 9.365026 2.164534 34 H 3.988906 3.304957 3.917118 10.994533 2.197698 35 H 2.807881 5.334177 7.110248 9.346138 2.829651 36 H 4.068376 5.512144 6.830550 11.090790 2.771192 37 H 3.275121 6.411627 7.883623 10.194378 3.500348 38 H 3.768757 1.993184 4.083149 9.650551 1.934901 39 H 5.246341 3.541899 4.828575 11.462970 2.713067 40 H 7.577762 5.921294 5.385472 15.026322 4.725859 41 H 7.554435 5.219723 5.571434 13.929295 4.711314 42 H 6.373579 3.227732 2.152703 12.893976 3.924776 43 H 3.356631 7.350136 8.731326 7.731063 5.807648 44 H 7.161661 2.101098 2.150310 11.999249 4.923988 45 H 4.090990 8.430027 10.129719 5.633764 7.125686 46 H 2.471794 5.645088 7.815764 5.650269 4.742717 47 H 5.836444 9.800473 11.667095 3.491821 8.899255 48 H 4.855997 7.557827 9.746047 3.492575 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839505 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410195 5.889777 4.293176 2.217647 19 C 4.448054 4.387811 2.448925 4.862400 5.831681 20 C 4.744007 4.798510 2.438489 4.688914 6.168097 21 C 4.829585 2.528447 3.456225 6.032827 5.413415 22 C 3.915481 4.550164 6.181602 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194212 6.529096 24 C 4.940782 5.521580 7.020509 5.352436 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159973 6.701203 8.326042 6.588358 4.722529 27 C 5.225223 5.707752 7.007955 5.441411 4.126028 28 C 7.353707 7.814527 9.423604 7.673764 5.972423 29 C 6.586583 6.977934 8.276329 6.709254 5.510736 30 C 7.537883 7.935842 9.402856 7.727178 6.302620 31 C 8.918587 9.259371 10.704539 9.041172 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780126 3.754699 39 H 3.753460 3.880688 2.130287 3.631860 4.938104 40 H 5.161221 5.067867 3.424289 5.643455 6.474511 41 H 5.624890 5.706663 3.422489 5.391187 7.023710 42 H 4.987569 2.864246 3.752463 6.271981 5.568176 43 H 4.950375 5.420834 7.181152 5.813844 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021236 45 H 6.338672 6.919299 8.607023 6.861737 4.846110 46 H 4.581852 5.060382 6.146636 4.726529 3.725677 47 H 8.289193 8.740432 10.415003 8.629787 6.866143 48 H 7.053633 7.377319 8.512012 7.063656 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147667 6.837620 4.230607 4.780761 22 C 6.655099 7.280238 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899974 7.769317 1.475714 9.253533 9.142172 25 C 4.683043 4.173641 7.310926 5.294671 4.836389 26 C 9.123624 9.133869 2.510061 10.488926 10.501124 27 C 8.072776 7.528450 2.483908 9.379327 8.906633 28 C 10.312726 10.122476 3.780504 11.670744 11.502619 29 C 9.391449 8.693898 3.763537 10.679795 10.060447 30 C 10.434103 9.927457 4.269713 11.758903 11.304752 31 C 11.781778 11.146801 5.704916 13.091571 12.513643 32 H 2.751930 3.850039 4.310123 3.981664 4.820208 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160707 4.696616 4.203033 5.158414 35 H 4.565803 3.833889 4.109528 5.587750 4.990373 36 H 3.377845 3.005262 5.356391 4.164646 3.854491 37 H 4.558885 4.630795 4.321854 5.527155 5.584714 38 H 3.997521 2.873332 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411915 4.634012 7.088805 4.058821 5.147556 43 H 7.572319 8.317319 2.212292 8.917383 9.574535 44 H 5.567530 4.712714 8.037164 6.062602 5.266655 45 H 9.261739 9.535066 2.740361 10.627620 10.875139 46 H 7.295585 6.557480 2.672964 8.559993 7.927324 47 H 11.252225 11.157564 4.654903 12.617890 12.535419 48 H 9.716664 8.764534 4.630725 10.951178 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793617 8.843797 0.000000 24 C 7.841126 2.537992 9.783000 0.000000 25 C 2.091132 7.715569 5.337633 8.014524 0.000000 26 C 8.966736 3.031834 11.090277 1.400496 9.217641 27 C 7.909637 3.763453 9.720915 1.400251 7.721177 28 C 9.996846 4.411925 12.188687 2.421671 10.036233 29 C 9.057118 4.946484 10.951187 2.421943 8.676028 30 C 10.038536 5.208141 12.127062 2.794186 9.791614 31 C 11.270352 6.619393 13.398726 4.229411 10.871948 32 H 4.832633 4.221260 4.845959 5.693921 5.970424 33 H 3.239209 3.840999 6.110762 4.615208 3.884416 34 H 2.644659 4.517353 5.147155 5.954850 4.136157 35 H 6.343087 4.880190 5.736292 4.917816 6.513313 36 H 6.020107 5.791846 4.338275 6.412948 6.495575 37 H 6.910561 4.657279 5.956006 5.393514 7.551896 38 H 3.705133 5.655955 5.087987 5.587573 3.185211 39 H 4.597543 7.261056 3.369265 7.389151 4.185256 40 H 4.720480 8.515661 2.161347 9.973189 6.024608 41 H 5.585743 9.420156 2.144185 9.811626 5.310995 42 H 1.080328 6.933981 4.875615 8.211494 3.150495 43 H 7.625577 1.079879 9.813997 2.942750 8.520088 44 H 3.135364 8.552938 5.900872 8.604920 1.080400 45 H 9.182698 2.744869 11.344054 2.162148 9.658377 46 H 7.219877 4.025233 8.806453 2.146489 6.912333 47 H 10.897060 5.075220 13.184310 3.404368 10.998805 48 H 9.324397 5.884770 11.092362 3.404938 8.705296 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804004 6.148838 8.073792 7.527302 8.390852 33 H 5.755576 4.825358 6.829816 6.063753 6.962663 34 H 7.021090 6.359774 8.228129 7.669720 8.514573 35 H 6.211715 4.761095 7.162914 5.941623 7.047794 36 H 7.669625 6.422078 8.738472 7.660669 8.735790 37 H 6.492783 5.654263 7.607115 6.900899 7.786340 38 H 6.947046 5.176103 7.788351 6.252170 7.487611 39 H 8.782180 6.970312 9.663046 8.043107 9.335716 40 H 11.150583 10.206538 12.381128 11.534256 12.557966 41 H 11.193360 9.448705 12.122120 10.523918 11.818887 42 H 9.268781 8.446081 10.381129 9.651221 10.555562 43 H 2.929757 4.299344 4.258231 5.300098 5.283162 44 H 9.811754 8.161059 10.523048 8.996769 10.151559 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276937 3.312131 0.000000 34 H 9.878811 2.593863 1.778320 0.000000 35 H 8.297144 3.058463 4.282395 4.730455 0.000000 36 H 10.023442 2.492838 4.743554 4.531048 1.775913 37 H 9.105256 2.474573 4.897820 4.856647 1.774434 38 H 8.654478 4.034882 2.571811 3.478963 3.480639 39 H 10.486105 4.305561 4.508529 4.617702 3.518805 40 H 13.917339 4.512080 6.141394 4.678338 6.463626 41 H 12.964236 5.796006 6.571736 6.158342 5.545976 42 H 11.835646 4.756167 3.632458 2.540781 6.741893 43 H 6.623131 5.156666 4.671499 5.291637 5.938291 44 H 11.136684 6.907493 4.774631 5.187816 7.120300 45 H 4.583694 6.828589 6.010783 7.074267 6.644148 46 H 4.597578 5.588912 4.280128 5.824722 3.959185 47 H 2.675652 8.947836 7.744613 9.086298 8.163099 48 H 2.675797 8.059331 6.514335 8.172757 6.186826 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149874 4.689409 2.394782 0.000000 40 H 4.973078 6.181356 6.023021 4.948314 0.000000 41 H 4.518757 6.285516 4.734763 2.494156 4.297952 42 H 6.246241 7.042841 4.522381 5.255248 4.317007 43 H 6.830493 5.623950 6.644439 8.318930 9.355296 44 H 7.183230 8.308083 3.709123 4.560069 6.823416 45 H 7.949796 6.655614 7.499291 9.293990 11.201525 46 H 5.630151 5.099360 4.217382 5.943333 9.439498 47 H 9.706578 8.493247 8.834700 10.723938 13.291029 48 H 7.930850 7.348445 6.307363 8.008317 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463365 7.604949 0.000000 44 H 5.541750 4.166382 9.360439 0.000000 45 H 11.636931 9.362810 2.295612 10.334199 0.000000 46 H 8.425466 7.825562 4.765763 7.322193 4.294797 47 H 13.175193 11.234750 4.715174 11.495843 2.455001 48 H 10.459453 10.012113 6.316027 8.902810 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627303 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 3103.0274699643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853498605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 1 cycles NFock= 1 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 0.000000522 -0.000003344 -0.000002228 2 9 0.000000406 -0.000002293 -0.000000404 3 9 -0.000000340 0.000002003 0.000000446 4 8 -0.000000284 0.000001611 0.000000579 5 7 0.000000239 -0.000000830 0.000003224 6 7 0.000000047 -0.000000457 -0.000001595 7 7 0.000000054 0.000000616 0.000004080 8 7 0.000000159 -0.000000779 0.000005430 9 7 -0.000000307 0.000001953 -0.000000480 10 6 -0.000000006 0.000000158 0.000000164 11 6 0.000000020 -0.000000365 -0.000001730 12 6 0.000000249 -0.000001298 0.000001472 13 6 -0.000000079 0.000000591 0.000000216 14 6 -0.000000245 0.000001137 -0.000003000 15 6 0.000000182 -0.000001217 -0.000001805 16 6 0.000000083 -0.000000567 -0.000000061 17 6 -0.000000403 0.000002347 0.000000538 18 6 0.000000233 -0.000001469 -0.000001731 19 6 0.000000022 -0.000000206 -0.000000009 20 6 -0.000000482 0.000002856 0.000000638 21 6 0.000000339 -0.000001653 0.000004023 22 6 0.000000480 -0.000003131 -0.000002069 23 6 -0.000000238 0.000001509 0.000000348 24 6 0.000000095 -0.000000785 -0.000001496 25 6 0.000000015 0.000000563 0.000005386 26 6 0.000000238 -0.000001675 -0.000001922 27 6 -0.000000164 0.000000805 -0.000000798 28 6 0.000000145 -0.000000947 -0.000001690 29 6 -0.000000211 0.000001500 -0.000000537 30 6 -0.000000090 0.000000627 -0.000000990 31 6 -0.000000327 0.000001256 -0.000000688 32 1 0.000000181 -0.000001362 -0.000002113 33 1 0.000000278 -0.000001448 0.000001572 34 1 0.000000446 -0.000002489 0.000001042 35 1 -0.000000408 0.000002113 -0.000002635 36 1 -0.000000347 0.000001703 -0.000002978 37 1 -0.000000207 0.000000675 -0.000004318 38 1 -0.000000255 0.000001746 0.000001863 39 1 -0.000000551 0.000003313 0.000000760 40 1 0.000000200 -0.000001160 -0.000000211 41 1 -0.000000688 0.000004131 0.000000902 42 1 0.000000531 -0.000002785 0.000003621 43 1 0.000000671 -0.000004228 -0.000002239 44 1 -0.000000141 0.000001580 0.000006378 45 1 0.000000450 -0.000002934 -0.000002496 46 1 -0.000000279 0.000001555 -0.000000454 47 1 0.000000247 -0.000001720 -0.000002023 48 1 -0.000000480 0.000002792 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000105 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 Trust test= 0.00D+00 RLast= 5.27D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.22962929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18398 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00001 -0.00001 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00001 0.00001 3.12248 D5 -2.84255 0.00000 0.00000 0.00001 0.00001 -2.84254 D6 -0.75684 0.00000 0.00000 0.00001 0.00001 -0.75683 D7 1.35651 -0.00000 0.00000 0.00001 0.00001 1.35652 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D13 1.97290 -0.00000 0.00000 -0.00001 -0.00001 1.97289 D14 -2.22411 -0.00000 0.00000 -0.00001 -0.00001 -2.22412 D15 -0.16081 -0.00000 0.00000 -0.00001 -0.00001 -0.16083 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00000 0.00000 -3.02891 D19 0.11912 0.00000 0.00000 0.00000 0.00000 0.11912 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D22 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 -0.00001 -0.00001 -0.92016 D31 1.25127 0.00000 0.00000 -0.00001 -0.00001 1.25126 D32 -2.98623 -0.00000 0.00000 -0.00001 -0.00001 -2.98623 D33 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D34 -0.81950 -0.00000 0.00000 -0.00001 -0.00001 -0.81951 D35 1.22619 -0.00000 0.00000 -0.00001 -0.00001 1.22618 D36 1.17585 0.00000 0.00000 -0.00000 -0.00000 1.17584 D37 -2.93591 0.00000 0.00000 -0.00000 -0.00000 -2.93592 D38 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D39 1.23060 -0.00000 0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 -0.00001 -0.00001 -2.99784 D43 1.20122 -0.00000 0.00000 -0.00000 -0.00000 1.20121 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 -0.00001 -0.00001 -0.88771 D46 -2.97184 0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 0.00000 0.00000 -0.00000 -0.00000 1.20419 D48 -3.07064 -0.00000 0.00000 -0.00002 -0.00002 -3.07065 D49 0.06471 -0.00000 0.00000 -0.00002 -0.00002 0.06468 D50 1.14976 -0.00000 0.00000 -0.00002 -0.00002 1.14974 D51 -1.99808 -0.00000 0.00000 -0.00002 -0.00002 -1.99811 D52 -0.96892 -0.00000 0.00000 -0.00002 -0.00002 -0.96894 D53 2.16642 -0.00000 0.00000 -0.00002 -0.00002 2.16640 D54 1.11855 -0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98377 -0.00000 0.00000 -0.00001 -0.00001 -0.98378 D56 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07159 D57 -1.07227 0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 -0.00000 3.10859 D59 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02078 D60 -3.12403 -0.00000 0.00000 -0.00000 -0.00000 -3.12404 D61 1.05684 -0.00000 0.00000 -0.00001 -0.00001 1.05683 D62 -1.03097 -0.00000 0.00000 -0.00001 -0.00001 -1.03098 D63 1.93016 -0.00000 0.00000 -0.00003 -0.00003 1.93013 D64 -1.22182 -0.00000 0.00000 -0.00002 -0.00002 -1.22184 D65 -2.17106 -0.00000 0.00000 -0.00003 -0.00003 -2.17109 D66 0.96014 -0.00000 0.00000 -0.00002 -0.00002 0.96012 D67 -0.10462 -0.00000 0.00000 -0.00003 -0.00003 -0.10464 D68 3.02659 0.00000 0.00000 -0.00002 -0.00002 3.02657 D69 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D70 3.13105 -0.00000 0.00000 -0.00001 -0.00001 3.13105 D71 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 0.00001 0.00001 -3.13297 D74 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92648 -0.00000 0.00000 -0.00014 -0.00014 -2.92662 D90 0.21675 -0.00000 0.00000 -0.00013 -0.00013 0.21662 D91 0.22984 -0.00000 0.00000 -0.00014 -0.00014 0.22970 D92 -2.91011 -0.00000 0.00000 -0.00014 -0.00014 -2.91025 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11907 D105 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00001 0.00001 3.12343 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.390069D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702623 2.596020 2 9 0 -3.549734 -0.996996 1.767309 3 9 0 -6.992072 -0.956206 -1.398039 4 8 0 -0.814854 0.235617 -1.266414 5 7 0 -2.118000 2.018909 0.700441 6 7 0 1.555449 -1.053189 0.250000 7 7 0 -1.848156 2.725563 -0.421884 8 7 0 -3.657563 3.572026 0.624014 9 7 0 8.632068 0.992236 -1.669909 10 6 0 -1.513919 -0.222737 -0.135135 11 6 0 -0.878887 -1.581464 0.288199 12 6 0 -1.366045 0.817212 1.003288 13 6 0 -2.998719 -0.432971 -0.467664 14 6 0 -0.818765 -2.562042 -0.887511 15 6 0 0.489170 -1.409260 0.897553 16 6 0 -3.943085 -0.804552 0.487819 17 6 0 -3.470896 -0.248718 -1.767161 18 6 0 2.658563 -0.984793 1.075102 19 6 0 -5.286271 -0.986609 0.208967 20 6 0 -4.810135 -0.420849 -2.100103 21 6 0 -3.202430 2.529607 1.300680 22 6 0 2.416975 -1.301261 2.383375 23 6 0 -5.695606 -0.786883 -1.100038 24 6 0 3.953520 -0.574084 0.498790 25 6 0 -2.798452 3.644450 -0.421749 26 6 0 5.151749 -0.726205 1.207661 27 6 0 3.989685 -0.017137 -0.785424 28 6 0 6.357012 -0.323002 0.655894 29 6 0 5.189590 0.387563 -1.348689 30 6 0 6.378887 0.237051 -0.626884 31 6 0 7.624969 0.654432 -1.203899 32 1 0 -1.530680 -1.998312 1.060806 33 1 0 -0.311728 1.081021 1.105897 34 1 0 -1.733465 0.429137 1.952145 35 1 0 -0.159699 -2.178689 -1.667209 36 1 0 -1.814749 -2.714473 -1.309984 37 1 0 -0.436459 -3.527452 -0.547898 38 1 0 -1.011840 1.182618 -1.366694 39 1 0 -2.757878 0.030913 -2.532836 40 1 0 -5.983270 -1.271867 0.986457 41 1 0 -5.164118 -0.275386 -3.113349 42 1 0 -3.611575 2.120369 2.212948 43 1 0 3.101829 -1.308128 3.218281 44 1 0 -2.866338 4.390526 -1.200226 45 1 0 5.152406 -1.173931 2.195182 46 1 0 3.063277 0.096472 -1.335668 47 1 0 7.280140 -0.445552 1.210693 48 1 0 5.209150 0.820464 -2.342378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447522 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600367 4.266424 6.292518 0.000000 5 N 5.073518 3.504819 6.083708 2.957505 0.000000 6 N 2.560130 5.326188 8.705490 3.094975 4.809877 7 N 5.960903 4.641701 6.400639 2.825026 1.353436 8 N 7.158779 4.711126 5.975996 4.773503 2.188211 9 N 9.348248 12.812798 15.747510 9.485759 11.056065 10 C 3.851179 2.891938 5.669485 1.406618 2.467403 11 C 2.834613 3.108503 6.372235 2.392218 3.829887 12 C 3.662960 2.939996 6.368953 2.406991 1.449562 13 C 5.014511 2.369988 4.133550 2.419562 2.855145 14 C 3.920988 4.117721 6.399146 2.823204 5.019434 15 C 1.745162 4.152009 7.838621 3.014772 4.311442 16 C 5.233932 1.352351 3.588283 3.734316 3.368691 17 C 6.250860 3.613670 3.610466 2.745885 3.614073 18 C 2.534431 6.246779 9.962529 4.363109 5.654922 19 C 6.542089 2.333260 2.343747 4.864582 4.394614 20 C 7.399414 4.108215 2.353794 4.133794 4.587272 21 C 5.942283 3.574254 5.813378 4.189615 1.340555 22 C 1.715644 6.006141 10.146345 5.111524 5.867009 23 C 7.497145 3.587560 1.341007 4.989481 4.890139 24 C 3.981742 7.621470 11.115303 5.148685 6.605122 25 C 7.097806 5.186465 6.301240 4.033393 2.089188 26 C 4.705954 8.723665 12.422357 6.530428 7.787308 27 C 4.968846 8.019938 11.038846 4.835166 6.607351 28 C 6.079922 9.991652 13.521007 7.446005 8.792745 29 C 6.287154 9.380950 12.255653 6.006930 7.762802 30 C 6.759638 10.287495 13.446230 7.222113 8.782591 31 C 8.190720 11.680294 14.706792 8.450440 10.020666 32 H 2.775466 2.361855 6.079368 3.304361 4.075890 33 H 3.335148 3.903882 7.419365 2.568210 2.075246 34 H 3.345005 2.316647 6.387163 3.352673 2.059614 35 H 4.387745 4.968365 6.946095 2.533524 5.201975 36 H 4.787815 3.928056 5.468448 3.115240 5.151570 37 H 3.827773 4.632048 7.092961 3.849693 5.928579 38 H 5.213077 4.584059 6.351277 0.972456 2.489180 39 H 6.457842 4.491645 4.493391 2.328320 3.849111 40 H 6.948548 2.570483 2.608284 5.836134 5.084420 41 H 8.352203 5.191125 2.597541 4.752725 5.393294 42 H 5.821939 3.149665 5.825144 4.845606 2.128083 43 H 2.452563 6.815087 11.105003 6.151101 6.682462 44 H 8.044052 6.188594 6.756356 4.634246 3.130034 45 H 4.439710 8.714448 12.666767 7.041141 8.080054 46 H 4.897782 7.386207 10.110493 3.881245 5.889578 47 H 6.780733 10.858180 14.517654 8.492878 9.729283 48 H 7.108164 9.844324 12.366007 6.147224 8.023848 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695657 12.765282 0.000000 10 C 3.202968 2.981009 4.423996 10.333090 0.000000 11 C 2.491290 4.471486 5.864492 10.045715 1.558402 12 C 3.549784 2.430093 3.603319 10.350791 1.548989 13 C 4.651899 3.361879 4.203074 11.779296 1.536036 14 C 3.034380 5.406961 6.926057 10.127353 2.553754 15 C 1.297330 4.929581 6.487174 8.869376 2.546890 16 C 5.509289 4.204522 4.387995 12.884825 2.574379 17 C 5.475423 3.645464 4.511169 12.166806 2.548322 18 C 1.379250 6.026460 7.801380 6.864874 4.410783 19 C 6.842167 5.098906 4.858612 14.183306 3.864265 20 C 6.814947 4.635693 4.969133 13.523117 3.842576 21 C 6.047955 2.199928 1.323503 12.298099 3.533841 22 C 2.314100 6.502010 7.984002 7.766378 4.791455 23 C 7.380469 5.253574 5.111365 14.448953 4.328487 24 C 2.458085 6.737563 8.668016 5.389381 5.515269 25 C 6.440149 1.321899 1.355337 11.800378 4.085011 26 C 3.735961 7.973003 9.819338 4.831777 6.818189 27 C 2.840952 6.460259 8.564404 4.832481 5.545702 28 C 4.873697 8.819305 10.745417 3.509286 7.911216 29 C 4.223571 7.473625 9.607522 3.509910 6.839752 30 C 5.069438 8.597613 10.649748 2.595193 7.921466 31 C 6.470615 9.728372 11.796150 1.159968 9.242887 32 H 3.327891 4.961266 5.978552 10.939910 2.140846 33 H 2.962054 2.720155 4.199039 9.365067 2.164534 34 H 3.988927 3.304958 3.917121 10.994572 2.197698 35 H 2.807878 5.334174 7.110238 9.346119 2.829649 36 H 4.068372 5.512153 6.830547 11.090772 2.771194 37 H 3.275106 6.411627 7.883620 10.194345 3.500347 38 H 3.768754 1.993180 4.083140 9.650552 1.934902 39 H 5.246356 3.541872 4.828521 11.462969 2.713069 40 H 7.577762 5.921321 5.385496 15.026328 4.725858 41 H 7.554447 5.219702 5.571370 13.929290 4.711315 42 H 6.373600 3.227731 2.152703 12.894032 3.924768 43 H 3.356632 7.350089 8.731294 7.731081 5.807633 44 H 7.161661 2.101098 2.150310 11.999264 4.923988 45 H 4.091016 8.429885 10.129572 5.633761 7.125660 46 H 2.471762 5.645289 7.815978 5.650269 4.742774 47 H 5.836457 9.800360 11.666982 3.491821 8.899234 48 H 4.855978 7.557993 9.746238 3.492576 7.152611 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526669 2.528296 0.000000 14 C 1.532137 3.910753 3.075942 0.000000 15 C 1.507497 2.900031 3.870702 2.495206 0.000000 16 C 3.167452 3.088197 1.393861 3.839490 4.492042 17 C 3.566403 3.638955 1.394845 3.627540 4.912197 18 C 3.672708 4.410198 5.889777 4.293178 2.217648 19 C 4.448052 4.387811 2.448926 4.862393 5.831681 20 C 4.744020 4.798498 2.438489 4.688936 6.168106 21 C 4.829583 2.528448 3.456213 6.032821 5.413418 22 C 3.915480 4.550144 6.181594 4.770564 2.436342 23 C 5.075366 5.073676 2.792552 5.194221 6.529102 24 C 4.940782 5.521593 7.020511 5.352431 3.585841 25 C 5.612391 3.475025 4.082595 6.531205 6.171629 26 C 6.159987 6.701159 8.326033 6.588405 4.722539 27 C 5.225206 5.707843 7.007973 5.441338 4.126018 28 C 7.353717 7.814498 9.423597 7.673798 5.972430 29 C 6.586568 6.978018 8.276345 6.709187 5.510728 30 C 7.537882 7.935869 9.402861 7.727163 6.302620 31 C 8.918585 9.259401 10.704543 9.041153 7.719751 32 H 1.093397 2.820919 2.634702 2.149548 2.110314 33 H 2.842380 1.091653 3.462396 4.183619 2.624184 34 H 2.746185 1.089004 2.863490 4.224627 3.071151 35 H 2.167379 4.190734 3.542101 1.090530 2.755188 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705997 4.018386 1.092479 2.726326 38 H 3.224360 2.424004 2.714051 3.780129 3.754687 39 H 3.753479 3.880675 2.130289 3.631896 4.938116 40 H 5.161215 5.067869 3.424289 5.643440 6.474508 41 H 5.624907 5.706648 3.422490 5.391219 7.023722 42 H 4.987566 2.864246 3.752442 6.271970 5.568183 43 H 4.950373 5.420808 7.181140 5.813853 3.495997 44 H 6.467615 4.458131 4.880604 7.254554 7.021228 45 H 6.338703 6.919210 8.607010 6.861831 4.846131 46 H 4.581820 5.060541 6.146669 4.726394 3.725659 47 H 8.289210 8.740372 10.414989 8.629846 6.866153 48 H 7.053608 7.377443 8.512036 7.063550 6.143861 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630170 6.796361 0.000000 19 C 1.383854 2.783011 7.991907 0.000000 20 C 2.756146 1.390698 8.135195 2.424581 0.000000 21 C 3.510830 4.147628 6.837626 4.230604 4.780715 22 C 6.655090 7.280235 1.367515 8.010435 8.550311 23 C 2.364937 2.384116 8.634960 1.385979 1.384980 24 C 7.899976 7.769321 1.475714 9.253535 9.142176 25 C 4.683067 4.173617 7.310914 5.294692 4.836362 26 C 9.123613 9.133869 2.510063 10.488921 10.501127 27 C 8.072795 7.528460 2.483908 9.379342 8.906638 28 C 10.312718 10.122474 3.780506 11.670739 11.502620 29 C 9.391467 8.693905 3.763538 10.679808 10.060450 30 C 10.434109 9.927459 4.269716 11.758908 11.304753 31 C 11.781784 11.146801 5.704918 13.091575 12.513642 32 H 2.751923 3.850054 4.310125 3.981663 4.820225 33 H 4.138135 4.472472 3.618171 5.461287 5.724484 34 H 2.923809 4.160696 4.696627 4.203028 5.158400 35 H 4.565787 3.833902 4.109533 5.587740 4.990386 36 H 3.377826 3.005292 5.356393 4.164635 3.854522 37 H 4.558873 4.630821 4.321852 5.527151 5.584744 38 H 3.997532 2.873335 4.912422 5.045693 4.187606 39 H 3.350683 1.082980 6.586859 3.865955 2.145485 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839186 2.163316 8.901725 3.399786 1.083112 42 H 3.411910 4.633965 7.088819 4.058801 5.147499 43 H 7.572307 8.317313 2.212294 8.917375 9.574531 44 H 5.567559 4.712695 8.037145 6.062630 5.266636 45 H 9.261722 9.535068 2.740366 10.627611 10.875147 46 H 7.295620 6.557497 2.672965 8.560019 7.927333 47 H 11.252209 11.157559 4.654905 12.617879 12.535419 48 H 9.716692 8.764543 4.630725 10.951198 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793587 8.843795 0.000000 24 C 7.841144 2.537995 9.783004 0.000000 25 C 2.091133 7.715534 5.337630 8.014521 0.000000 26 C 8.966675 3.031828 11.090277 1.400497 9.217553 27 C 7.909757 3.763466 9.720923 1.400250 7.721288 28 C 9.996802 4.411924 12.188686 2.421672 10.036160 29 C 9.057235 4.946497 10.951193 2.421944 8.676136 30 C 10.038573 5.208149 12.127065 2.794188 9.791629 31 C 11.270393 6.619401 13.398727 4.229413 10.871967 32 H 4.832632 4.221261 4.845969 5.693921 5.970426 33 H 3.239212 3.840969 6.110757 4.615224 3.884413 34 H 2.644663 4.517343 5.147143 5.954871 4.136159 35 H 6.343077 4.880201 5.736294 4.917813 6.513305 36 H 6.020099 5.791853 4.338286 6.412944 6.495578 37 H 6.910557 4.657293 5.956022 5.393501 7.551894 38 H 3.705124 5.655921 5.087996 5.587560 3.185203 39 H 4.597494 7.261056 3.369265 7.389157 4.185211 40 H 4.720489 8.515654 2.161347 9.973190 6.024640 41 H 5.585684 9.420158 2.144186 9.811630 5.310952 42 H 1.080328 6.933976 4.875569 8.211521 3.150495 43 H 7.625554 1.079879 9.813991 2.942759 8.520044 44 H 3.135365 8.552897 5.900878 8.604910 1.080400 45 H 9.182571 2.744852 11.344057 2.162149 9.658223 46 H 7.220080 4.025252 8.806467 2.146489 6.912544 47 H 10.896969 5.075214 13.184307 3.404368 10.998681 48 H 9.324575 5.884785 11.092369 3.404938 8.705481 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788698 1.385937 2.426135 0.000000 30 C 2.408171 2.407911 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804019 6.148825 8.073803 7.527290 8.390852 33 H 5.755519 4.825474 6.829779 6.063858 6.962697 34 H 7.021056 6.359865 8.228110 7.669806 8.514607 35 H 6.211768 4.761013 7.162954 5.941548 7.047779 36 H 7.669670 6.422012 8.738506 7.660606 8.735777 37 H 6.492845 5.654156 7.607159 6.900800 7.786313 38 H 6.946994 5.176151 7.788307 6.252213 7.487607 39 H 8.782183 6.970321 9.663047 8.043112 9.335718 40 H 11.150575 10.206554 12.381121 11.534271 12.557971 41 H 11.193367 9.448706 12.122124 10.523915 11.818886 42 H 9.268734 8.446202 10.381099 9.651341 10.555609 43 H 2.929743 4.299371 4.258229 5.300125 5.283179 44 H 9.811655 8.161165 10.522962 8.996873 10.151565 45 H 1.084277 3.402073 2.131798 3.872812 3.385142 46 H 3.392202 1.083470 3.871817 2.146185 3.393436 47 H 2.146817 3.872352 1.083968 3.408067 2.157520 48 H 3.872758 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276974 3.312124 0.000000 34 H 9.878849 2.593861 1.778320 0.000000 35 H 8.297125 3.058463 4.282399 4.730457 0.000000 36 H 10.023425 2.492835 4.743556 4.531045 1.775912 37 H 9.105225 2.474574 4.897818 4.856648 1.774433 38 H 8.654476 4.034881 2.571805 3.478961 3.480638 39 H 10.486104 4.305582 4.508521 4.617690 3.518833 40 H 13.917344 4.512074 6.141395 4.678334 6.463610 41 H 12.964232 5.796027 6.571725 6.158325 5.545998 42 H 11.835698 4.756164 3.632464 2.540785 6.741882 43 H 6.623149 5.156664 4.671463 5.291621 5.938304 44 H 11.136694 6.907496 4.774627 5.187818 7.120292 45 H 4.583692 6.828619 6.010666 7.074186 6.644250 46 H 4.597577 5.588886 4.280332 5.824870 3.959022 47 H 2.675654 8.947853 7.744538 9.086247 8.163167 48 H 2.675796 8.059309 6.514490 8.172879 6.186704 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979347 4.815210 0.000000 39 H 3.149921 4.689448 2.394779 0.000000 40 H 4.973059 6.181344 6.023033 4.948314 0.000000 41 H 4.518799 6.285557 4.734765 2.494154 4.297952 42 H 6.246225 7.042835 4.522370 5.255197 4.316999 43 H 6.830499 5.623966 6.644402 8.318927 9.355286 44 H 7.183238 8.308082 3.709117 4.560027 6.823455 45 H 7.949887 6.655747 7.499214 9.293998 11.201512 46 H 5.630028 5.099173 4.217494 5.943346 9.439525 47 H 9.706638 8.493330 8.834636 10.723938 13.291016 48 H 7.930749 7.348294 6.307442 8.008321 11.862936 41 42 43 44 45 41 H 0.000000 42 H 6.043135 0.000000 43 H 10.463363 7.604938 0.000000 44 H 5.541712 4.166383 9.360389 0.000000 45 H 11.636948 9.362697 2.295562 10.334033 0.000000 46 H 8.425465 7.825758 4.765799 7.322403 4.294798 47 H 13.175198 11.234675 4.715159 11.495704 2.454996 48 H 10.459444 10.012289 6.316061 8.902997 4.956842 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627301 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 3103.0276581654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855380674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 -0.000004 -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 2815. 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 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003351 -0.000002489 2 9 0.000000284 -0.000002193 -0.000000413 3 9 -0.000000137 0.000001877 0.000000466 4 8 -0.000000355 0.000001503 0.000000635 5 7 0.000000101 -0.000001049 0.000003009 6 7 0.000000221 -0.000000662 -0.000001439 7 7 0.000000162 0.000000460 0.000003587 8 7 -0.000000027 -0.000001447 0.000005269 9 7 -0.000000489 0.000001933 -0.000000552 10 6 0.000000145 0.000000036 0.000000196 11 6 0.000000235 -0.000000774 -0.000001637 12 6 0.000000044 -0.000000974 0.000001396 13 6 -0.000000110 0.000000837 -0.000000565 14 6 -0.000000301 0.000000963 -0.000003295 15 6 -0.000000037 -0.000000886 -0.000001376 16 6 -0.000000230 -0.000000638 0.000000422 17 6 -0.000000223 0.000002465 0.000000892 18 6 -0.000000340 -0.000001381 -0.000001921 19 6 0.000000450 -0.000000088 0.000000357 20 6 -0.000000589 0.000002631 0.000000693 21 6 0.000000532 -0.000001153 0.000004336 22 6 0.000000790 -0.000003137 -0.000001832 23 6 -0.000000437 0.000001679 -0.000000116 24 6 0.000000455 -0.000000782 -0.000001240 25 6 0.000000167 0.000000857 0.000006077 26 6 0.000000576 -0.000001719 -0.000001950 27 6 -0.000000132 0.000001280 -0.000001385 28 6 -0.000000121 -0.000001192 -0.000001455 29 6 -0.000000363 0.000001492 -0.000000255 30 6 -0.000000146 0.000000848 -0.000001376 31 6 -0.000000203 0.000001102 -0.000000494 32 1 0.000000352 -0.000001336 -0.000002123 33 1 0.000000258 -0.000001401 0.000001615 34 1 0.000000352 -0.000002460 0.000000984 35 1 -0.000000430 0.000002107 -0.000002591 36 1 -0.000000339 0.000001711 -0.000002975 37 1 -0.000000266 0.000000718 -0.000004324 38 1 -0.000000344 0.000001871 0.000001794 39 1 -0.000000450 0.000003217 0.000000733 40 1 0.000000118 -0.000001177 -0.000000221 41 1 -0.000000722 0.000004055 0.000000843 42 1 0.000000517 -0.000002613 0.000003659 43 1 0.000000830 -0.000004286 -0.000002319 44 1 -0.000000114 0.000001521 0.000006334 45 1 0.000000402 -0.000003122 -0.000002491 46 1 -0.000000229 0.000001589 -0.000000374 47 1 0.000000307 -0.000001826 -0.000002043 48 1 -0.000000513 0.000002898 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000139 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 6.50D-11 DEPred=-1.39D-10 R=-4.68D-01 Trust test=-4.68D-01 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.46636484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49582 0.50418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.910074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702622 2.596027 2 9 0 -3.549735 -0.996967 1.767319 3 9 0 -6.992071 -0.956216 -1.398030 4 8 0 -0.814855 0.235604 -1.266420 5 7 0 -2.117997 2.018915 0.700421 6 7 0 1.555448 -1.053186 0.250005 7 7 0 -1.848158 2.725558 -0.421912 8 7 0 -3.657564 3.572027 0.623983 9 7 0 8.632064 0.992256 -1.669898 10 6 0 -1.513918 -0.222740 -0.135136 11 6 0 -0.878887 -1.581464 0.288209 12 6 0 -1.366042 0.817220 1.003277 13 6 0 -2.998719 -0.432974 -0.467662 14 6 0 -0.818767 -2.562051 -0.887494 15 6 0 0.489170 -1.409256 0.897562 16 6 0 -3.943086 -0.804539 0.487827 17 6 0 -3.470895 -0.248740 -1.767161 18 6 0 2.658563 -0.984793 1.075104 19 6 0 -5.286272 -0.986597 0.208977 20 6 0 -4.810134 -0.420874 -2.100102 21 6 0 -3.202425 2.529618 1.300660 22 6 0 2.416980 -1.301264 2.383378 23 6 0 -5.695605 -0.786890 -1.100031 24 6 0 3.953520 -0.574082 0.498792 25 6 0 -2.798455 3.644444 -0.421782 26 6 0 5.151758 -0.726283 1.207630 27 6 0 3.989674 -0.017053 -0.785387 28 6 0 6.357021 -0.323076 0.655865 29 6 0 5.189578 0.387652 -1.348649 30 6 0 6.378885 0.237062 -0.626876 31 6 0 7.624967 0.654446 -1.203888 32 1 0 -1.530680 -1.998305 1.060820 33 1 0 -0.311725 1.081030 1.105883 34 1 0 -1.733461 0.429154 1.952138 35 1 0 -0.159697 -2.178708 -1.667193 36 1 0 -1.814751 -2.714479 -1.309968 37 1 0 -0.436469 -3.527461 -0.547873 38 1 0 -1.011844 1.182603 -1.366711 39 1 0 -2.757875 0.030877 -2.532840 40 1 0 -5.983272 -1.271843 0.986470 41 1 0 -5.164116 -0.275426 -3.113351 42 1 0 -3.611566 2.120392 2.212935 43 1 0 3.101839 -1.308129 3.218280 44 1 0 -2.866346 4.390511 -1.200267 45 1 0 5.152421 -1.174079 2.195119 46 1 0 3.063257 0.096615 -1.335605 47 1 0 7.280157 -0.445688 1.210637 48 1 0 5.209130 0.820617 -2.342310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447532 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600373 4.266424 6.292516 0.000000 5 N 5.073532 3.504810 6.083708 2.957506 0.000000 6 N 2.560130 5.326190 8.705488 3.094974 4.809873 7 N 5.960918 4.641690 6.400634 2.825027 1.353436 8 N 7.158793 4.711109 5.975991 4.773504 2.188211 9 N 9.348245 12.812794 15.747510 9.485757 11.056051 10 C 3.851185 2.891939 5.669484 1.406618 2.467404 11 C 2.834613 3.108509 6.372233 2.392218 3.829888 12 C 3.662973 2.939992 6.368953 2.406992 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920984 4.117731 6.399143 2.823203 5.019435 15 C 1.745161 4.152013 7.838620 3.014774 4.311443 16 C 5.233938 1.352351 3.588283 3.734316 3.368685 17 C 6.250862 3.613670 3.610466 2.745884 3.614077 18 C 2.534430 6.246781 9.962528 4.363111 5.654925 19 C 6.542094 2.333259 2.343746 4.864580 4.394609 20 C 7.399416 4.108215 2.353794 4.133793 4.587276 21 C 5.942296 3.574241 5.813381 4.189617 1.340555 22 C 1.715644 6.006148 10.146347 5.111531 5.867022 23 C 7.497148 3.587561 1.341007 4.989479 4.890138 24 C 3.981741 7.621472 11.115302 5.148686 6.605120 25 C 7.097821 5.186452 6.301234 4.033395 2.089188 26 C 4.705954 8.723675 12.422356 6.530438 7.787343 27 C 4.968843 8.019926 11.038844 4.835155 6.607301 28 C 6.079921 9.991660 13.521006 7.446013 8.792772 29 C 6.287150 9.380939 12.255652 6.006920 7.762754 30 C 6.759634 10.287492 13.446229 7.222113 8.782581 31 C 8.190717 11.680291 14.706792 8.450440 10.020654 32 H 2.775465 2.361864 6.079366 3.304361 4.075891 33 H 3.335164 3.903880 7.419365 2.568210 2.075246 34 H 3.345018 2.316642 6.387164 3.352673 2.059613 35 H 4.387738 4.968374 6.946098 2.533526 5.201978 36 H 4.787813 3.928068 5.468445 3.115233 5.151567 37 H 3.827767 4.632056 7.092954 3.849694 5.928580 38 H 5.213090 4.584055 6.351272 0.972456 2.489182 39 H 6.457842 4.491645 4.493391 2.328317 3.849120 40 H 6.948554 2.570483 2.608283 5.836133 5.084414 41 H 8.352203 5.191126 2.597541 4.752723 5.393302 42 H 5.821951 3.149654 5.825153 4.845609 2.128084 43 H 2.452565 6.815097 11.105007 6.151108 6.682479 44 H 8.044068 6.188579 6.756346 4.634247 3.130034 45 H 4.439709 8.714465 12.666763 7.041154 8.080119 46 H 4.897778 7.386185 10.110489 3.881219 5.889485 47 H 6.780733 10.858193 14.517654 8.492890 9.729331 48 H 7.108160 9.844307 12.366006 6.147208 8.023772 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612382 10.695647 12.765268 0.000000 10 C 3.202965 2.981009 4.423995 10.333086 0.000000 11 C 2.491290 4.471487 5.864491 10.045716 1.558402 12 C 3.549781 2.430093 3.603318 10.350779 1.548989 13 C 4.651897 3.361876 4.203071 11.779294 1.536036 14 C 3.034383 5.406960 6.926056 10.127362 2.553754 15 C 1.297330 4.929584 6.487175 8.869376 2.546890 16 C 5.509289 4.204514 4.387983 12.884823 2.574380 17 C 5.475419 3.645465 4.511173 12.166805 2.548321 18 C 1.379249 6.026467 7.801384 6.864872 4.410783 19 C 6.842167 5.098896 4.858598 14.183304 3.864265 20 C 6.814944 4.635693 4.969136 13.523117 3.842576 21 C 6.047952 2.199929 1.323503 12.298082 3.533842 22 C 2.314100 6.502027 7.984017 7.766373 4.791460 23 C 7.380467 5.253569 5.111360 14.448952 4.328487 24 C 2.458086 6.737566 8.668016 5.389379 5.515269 25 C 6.440148 1.321899 1.355336 11.800367 4.085010 26 C 3.735954 7.973045 9.819382 4.831777 6.818197 27 C 2.840961 6.460210 8.564348 4.832479 5.545688 28 C 4.873693 8.819339 10.745453 3.509287 7.911222 29 C 4.223578 7.473578 9.607468 3.509909 6.839741 30 C 5.069438 8.597608 10.649740 2.595193 7.921463 31 C 6.470616 9.728365 11.796139 1.159968 9.242884 32 H 3.327890 4.961267 5.978550 10.939910 2.140846 33 H 2.962050 2.720158 4.199040 9.365052 2.164534 34 H 3.988923 3.304957 3.917119 10.994559 2.197698 35 H 2.807876 5.334177 7.110240 9.346126 2.829651 36 H 4.068372 5.512146 6.830541 11.090779 2.771191 37 H 3.275115 6.411628 7.883618 10.194364 3.500347 38 H 3.768755 1.993182 4.083141 9.650550 1.934902 39 H 5.246349 3.541879 4.828532 11.462968 2.713068 40 H 7.577763 5.921311 5.385480 15.026326 4.725859 41 H 7.554444 5.219705 5.571379 13.929291 4.711315 42 H 6.373596 3.227732 2.152703 12.894012 3.924770 43 H 3.356631 7.350109 8.731313 7.731070 5.807640 44 H 7.161661 2.101098 2.150310 11.999255 4.923987 45 H 4.091002 8.429955 10.129651 5.633763 7.125673 46 H 2.471779 5.645190 7.815876 5.650268 4.742747 47 H 5.836451 9.800416 11.667045 3.491822 8.899245 48 H 4.855989 7.557912 9.746148 3.492574 7.152593 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528296 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167456 3.088195 1.393861 3.839496 4.492044 17 C 3.566399 3.638957 1.394844 3.627534 4.912195 18 C 3.672707 4.410199 5.889777 4.293177 2.217647 19 C 4.448054 4.387810 2.448925 4.862396 5.831682 20 C 4.744017 4.798501 2.438489 4.688930 6.168104 21 C 4.829584 2.528447 3.456214 6.032822 5.413418 22 C 3.915481 4.550155 6.181598 4.770561 2.436343 23 C 5.075365 5.073677 2.792551 5.194220 6.529101 24 C 4.940782 5.521591 7.020511 5.352433 3.585841 25 C 5.612392 3.475025 4.082591 6.531204 6.171631 26 C 6.159980 6.701185 8.326038 6.588381 4.722534 27 C 5.225215 5.707803 7.007965 5.441373 4.126024 28 C 7.353712 7.814516 9.423601 7.673780 5.972427 29 C 6.586577 6.977982 8.276338 6.709219 5.510733 30 C 7.537883 7.935860 9.402859 7.727170 6.302620 31 C 8.918586 9.259390 10.704542 9.041162 7.719751 32 H 1.093397 2.820921 2.634703 2.149548 2.110314 33 H 2.842382 1.091653 3.462396 4.183621 2.624186 34 H 2.746186 1.089004 2.863490 4.224628 3.071151 35 H 2.167379 4.190735 3.542105 1.090530 2.755186 36 H 2.171114 4.245626 2.704908 1.092567 3.447441 37 H 2.163717 4.705999 4.018384 1.092479 2.726330 38 H 3.224361 2.424006 2.714047 3.780128 3.754692 39 H 3.753473 3.880678 2.130288 3.631884 4.938111 40 H 5.161219 5.067867 3.424289 5.643447 6.474511 41 H 5.624903 5.706651 3.422489 5.391210 7.023719 42 H 4.987568 2.864246 3.752447 6.271974 5.568182 43 H 4.950374 5.420821 7.181147 5.813850 3.495997 44 H 6.467615 4.458131 4.880598 7.254552 7.021230 45 H 6.338687 6.919257 8.607016 6.861783 4.846120 46 H 4.581837 5.060468 6.146654 4.726460 3.725669 47 H 8.289202 8.740405 10.414996 8.629816 6.866148 48 H 7.053622 7.377387 8.512026 7.063602 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796360 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135194 2.424581 0.000000 21 C 3.510824 4.147635 6.837627 4.230598 4.780723 22 C 6.655096 7.280237 1.367515 8.010439 8.550314 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899976 7.769319 1.475714 9.253535 9.142174 25 C 4.683057 4.173619 7.310920 5.294679 4.836364 26 C 9.123619 9.133869 2.510062 10.488925 10.501126 27 C 8.072787 7.528455 2.483908 9.379336 8.906636 28 C 10.312723 10.122475 3.780505 11.670743 11.502620 29 C 9.391460 8.693902 3.763538 10.679803 10.060449 30 C 10.434107 9.927458 4.269714 11.758906 11.304752 31 C 11.781782 11.146801 5.704917 13.091573 12.513642 32 H 2.751927 3.850051 4.310124 3.981666 4.820222 33 H 4.138133 4.472474 3.618174 5.461285 5.724485 34 H 2.923807 4.160698 4.696628 4.203026 5.158402 35 H 4.565795 3.833902 4.109527 5.587747 4.990387 36 H 3.377832 3.005280 5.356391 4.164640 3.854511 37 H 4.558875 4.630812 4.321856 5.527151 5.584733 38 H 3.997528 2.873331 4.912429 5.045687 4.187602 39 H 3.350683 1.082981 6.586855 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901723 3.399786 1.083112 42 H 3.411909 4.633976 7.088819 4.058801 5.147512 43 H 7.572314 8.317317 2.212293 8.917381 9.574535 44 H 5.567547 4.712695 8.037153 6.062615 5.266634 45 H 9.261731 9.535067 2.740363 10.627616 10.875144 46 H 7.295604 6.557488 2.672965 8.560007 7.927329 47 H 11.252218 11.157562 4.654904 12.617886 12.535419 48 H 9.716680 8.764539 4.630725 10.951189 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793589 8.843798 0.000000 24 C 7.841141 2.537994 9.783003 0.000000 25 C 2.091132 7.715550 5.337623 8.014524 0.000000 26 C 8.966712 3.031830 11.090278 1.400496 9.217599 27 C 7.909703 3.763460 9.720920 1.400251 7.721235 28 C 9.996831 4.411924 12.188687 2.421671 10.036198 29 C 9.057183 4.946490 10.951190 2.421943 8.676085 30 C 10.038561 5.208144 12.127064 2.794187 9.791624 31 C 11.270379 6.619396 13.398727 4.229412 10.871960 32 H 4.832633 4.221261 4.845969 5.693921 5.970425 33 H 3.239212 3.840983 6.110757 4.615222 3.884415 34 H 2.644660 4.517353 5.147144 5.954868 4.136158 35 H 6.343081 4.880194 5.736298 4.917811 6.513309 36 H 6.020098 5.791851 4.338283 6.412945 6.495571 37 H 6.910557 4.657291 5.956016 5.393510 7.551893 38 H 3.705126 5.655935 5.087990 5.587565 3.185205 39 H 4.597506 7.261056 3.369265 7.389154 4.185222 40 H 4.720480 8.515660 2.161347 9.973191 6.024625 41 H 5.585696 9.420159 2.144185 9.811629 5.310958 42 H 1.080328 6.933985 4.875577 8.211516 3.150495 43 H 7.625569 1.079879 9.813996 2.942754 8.520065 44 H 3.135364 8.552915 5.900867 8.604915 1.080400 45 H 9.182640 2.744859 11.344056 2.162149 9.658301 46 H 7.219984 4.025243 8.806461 2.146489 6.912441 47 H 10.897021 5.075216 13.184309 3.404368 10.998745 48 H 9.324493 5.884777 11.092366 3.404938 8.705391 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073797 7.527297 8.390852 33 H 5.755552 4.825424 6.829802 6.063813 6.962686 34 H 7.021080 6.359828 8.228126 7.669770 8.514597 35 H 6.211738 4.761051 7.162930 5.941583 7.047783 36 H 7.669646 6.422043 8.738487 7.660635 8.735782 37 H 6.492816 5.654211 7.607139 6.900851 7.786329 38 H 6.947019 5.176127 7.788328 6.252192 7.487609 39 H 8.782181 6.970316 9.663046 8.043109 9.335716 40 H 11.150580 10.206548 12.381126 11.534265 12.557970 41 H 11.193364 9.448706 12.122123 10.523917 11.818887 42 H 9.268767 8.446149 10.381123 9.651290 10.555594 43 H 2.929749 4.299357 4.258228 5.300110 5.283169 44 H 9.811704 8.161112 10.523005 8.996822 10.151562 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276962 3.312126 0.000000 34 H 9.878837 2.593863 1.778320 0.000000 35 H 8.297132 3.058463 4.282400 4.730458 0.000000 36 H 10.023432 2.492838 4.743554 4.531046 1.775913 37 H 9.105243 2.474573 4.897821 4.856649 1.774434 38 H 8.654477 4.034882 2.571809 3.478962 3.480640 39 H 10.486103 4.305576 4.508523 4.617692 3.518827 40 H 13.917343 4.512079 6.141393 4.678333 6.463618 41 H 12.964234 5.796022 6.571728 6.158328 5.545996 42 H 11.835681 4.756166 3.632463 2.540783 6.741887 43 H 6.623138 5.156666 4.671479 5.291634 5.938296 44 H 11.136689 6.907495 4.774629 5.187816 7.120295 45 H 4.583693 6.828603 6.010728 7.074232 6.644195 46 H 4.597577 5.588900 4.280239 5.824804 3.959100 47 H 2.675653 8.947844 7.744579 9.086279 8.163129 48 H 2.675796 8.059321 6.514421 8.172826 6.186762 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149901 4.689434 2.394777 0.000000 40 H 4.973067 6.181347 6.023028 4.948314 0.000000 41 H 4.518784 6.285543 4.734762 2.494155 4.297952 42 H 6.246228 7.042836 4.522373 5.255211 4.316996 43 H 6.830498 5.623963 6.644417 8.318928 9.355294 44 H 7.183228 8.308080 3.709117 4.560036 6.823437 45 H 7.949840 6.655682 7.499250 9.293993 11.201520 46 H 5.630086 5.099268 4.217439 5.943339 9.439513 47 H 9.706607 8.493291 8.834667 10.723937 13.291024 48 H 7.930797 7.348372 6.307404 8.008318 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043151 0.000000 43 H 10.463366 7.604951 0.000000 44 H 5.541715 4.166382 9.360411 0.000000 45 H 11.636940 9.362763 2.295586 10.334116 0.000000 46 H 8.425465 7.825668 4.765781 7.322298 4.294798 47 H 13.175196 11.234722 4.715165 11.495773 2.454999 48 H 10.459448 10.012209 6.316043 8.902905 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627301 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 3103.0276876782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855675643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.44D-15 for 1893. 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 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003398 -0.000002230 2 9 0.000000364 -0.000002165 -0.000000359 3 9 -0.000000270 0.000001920 0.000000425 4 8 -0.000000244 0.000001628 0.000000656 5 7 0.000000182 -0.000000990 0.000003016 6 7 0.000000045 -0.000000373 -0.000001555 7 7 -0.000000001 0.000000554 0.000004023 8 7 0.000000245 -0.000000774 0.000005530 9 7 -0.000000363 0.000001866 -0.000000509 10 6 -0.000000021 0.000000210 0.000000110 11 6 0.000000077 -0.000000463 -0.000001709 12 6 0.000000239 -0.000001245 0.000001486 13 6 -0.000000120 0.000000701 0.000000164 14 6 -0.000000258 0.000001129 -0.000003006 15 6 0.000000134 -0.000001172 -0.000001784 16 6 0.000000053 -0.000000561 -0.000000034 17 6 -0.000000368 0.000002329 0.000000586 18 6 0.000000209 -0.000001511 -0.000001765 19 6 0.000000084 -0.000000147 0.000000061 20 6 -0.000000458 0.000002747 0.000000630 21 6 0.000000381 -0.000001513 0.000004123 22 6 0.000000511 -0.000003116 -0.000002082 23 6 -0.000000321 0.000001515 0.000000281 24 6 0.000000098 -0.000000756 -0.000001466 25 6 0.000000001 0.000000565 0.000005410 26 6 0.000000289 -0.000001760 -0.000001943 27 6 -0.000000175 0.000000946 -0.000000790 28 6 0.000000135 -0.000001096 -0.000001623 29 6 -0.000000367 0.000001590 -0.000000523 30 6 -0.000000173 0.000000612 -0.000000989 31 6 -0.000000124 0.000001349 -0.000000730 32 1 0.000000196 -0.000001347 -0.000002119 33 1 0.000000281 -0.000001435 0.000001579 34 1 0.000000436 -0.000002506 0.000001035 35 1 -0.000000414 0.000002107 -0.000002650 36 1 -0.000000341 0.000001694 -0.000002964 37 1 -0.000000203 0.000000686 -0.000004314 38 1 -0.000000273 0.000001746 0.000001847 39 1 -0.000000563 0.000003276 0.000000746 40 1 0.000000175 -0.000001151 -0.000000214 41 1 -0.000000675 0.000004083 0.000000882 42 1 0.000000540 -0.000002784 0.000003624 43 1 0.000000695 -0.000004246 -0.000002250 44 1 -0.000000145 0.000001575 0.000006380 45 1 0.000000454 -0.000002976 -0.000002523 46 1 -0.000000267 0.000001587 -0.000000429 47 1 0.000000273 -0.000001756 -0.000002042 48 1 -0.000000475 0.000002829 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000029 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.02D-10 DEPred=-9.91D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.09789518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896712D-03 Quartic linear search produced a step of 0.07309. 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 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92717 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 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1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 -0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 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0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.089348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702620 2.596026 2 9 0 -3.549741 -0.996947 1.767320 3 9 0 -6.992066 -0.956238 -1.398043 4 8 0 -0.814856 0.235613 -1.266418 5 7 0 -2.118003 2.018918 0.700427 6 7 0 1.555448 -1.053180 0.250005 7 7 0 -1.848173 2.725561 -0.421908 8 7 0 -3.657568 3.572034 0.624005 9 7 0 8.632069 0.992239 -1.669903 10 6 0 -1.513919 -0.222733 -0.135135 11 6 0 -0.878887 -1.581457 0.288208 12 6 0 -1.366044 0.817225 1.003279 13 6 0 -2.998719 -0.432970 -0.467664 14 6 0 -0.818766 -2.562044 -0.887496 15 6 0 0.489170 -1.409250 0.897562 16 6 0 -3.943089 -0.804531 0.487825 17 6 0 -3.470891 -0.248749 -1.767167 18 6 0 2.658564 -0.984790 1.075104 19 6 0 -5.286272 -0.986596 0.208971 20 6 0 -4.810128 -0.420892 -2.100111 21 6 0 -3.202424 2.529624 1.300677 22 6 0 2.416981 -1.301264 2.383377 23 6 0 -5.695602 -0.786903 -1.100041 24 6 0 3.953521 -0.574082 0.498792 25 6 0 -2.798469 3.644449 -0.421768 26 6 0 5.151759 -0.726282 1.207630 27 6 0 3.989676 -0.017057 -0.785389 28 6 0 6.357022 -0.323079 0.655865 29 6 0 5.189581 0.387645 -1.348652 30 6 0 6.378888 0.237054 -0.626878 31 6 0 7.624971 0.654433 -1.203892 32 1 0 -1.530680 -1.998299 1.060819 33 1 0 -0.311728 1.081037 1.105883 34 1 0 -1.733460 0.429156 1.952140 35 1 0 -0.159697 -2.178698 -1.667194 36 1 0 -1.814750 -2.714473 -1.309970 37 1 0 -0.436466 -3.527453 -0.547875 38 1 0 -1.011851 1.182611 -1.366711 39 1 0 -2.757869 0.030863 -2.532846 40 1 0 -5.983275 -1.271838 0.986464 41 1 0 -5.164106 -0.275456 -3.113363 42 1 0 -3.611557 2.120397 2.212955 43 1 0 3.101840 -1.308134 3.218278 44 1 0 -2.866365 4.390517 -1.200253 45 1 0 5.152421 -1.174075 2.195122 46 1 0 3.063260 0.096611 -1.335608 47 1 0 7.280158 -0.445690 1.210638 48 1 0 5.209135 0.820606 -2.342315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600375 4.266424 6.292516 0.000000 5 N 5.073535 3.504794 6.083717 2.957508 0.000000 6 N 2.560130 5.326196 8.705484 3.094975 4.809877 7 N 5.960924 4.641673 6.400634 2.825028 1.353436 8 N 7.158793 4.711092 5.976019 4.773512 2.188211 9 N 9.348245 12.812801 15.747509 9.485761 11.056066 10 C 3.851187 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662976 2.939985 6.368959 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920983 4.117742 6.399132 2.823204 5.019435 15 C 1.745161 4.152021 7.838616 3.014775 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368679 17 C 6.250860 3.613670 3.610466 2.745884 3.614089 18 C 2.534431 6.246788 9.962526 4.363113 5.654931 19 C 6.542096 2.333259 2.343746 4.864580 4.394608 20 C 7.399413 4.108216 2.353794 4.133793 4.587289 21 C 5.942295 3.574226 5.813408 4.189623 1.340555 22 C 1.715644 6.006156 10.146347 5.111533 5.867028 23 C 7.497148 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621478 11.115300 5.148688 6.605128 25 C 7.097825 5.186433 6.301246 4.033400 2.089188 26 C 4.705953 8.723681 12.422354 6.530440 7.787350 27 C 4.968843 8.019933 11.038843 4.835158 6.607314 28 C 6.079921 9.991666 13.521005 7.446015 8.792781 29 C 6.287151 9.380945 12.255651 6.006924 7.762768 30 C 6.759634 10.287499 13.446228 7.222116 8.782593 31 C 8.190717 11.680298 14.706792 8.450443 10.020669 32 H 2.775466 2.361876 6.079361 3.304361 4.075889 33 H 3.335170 3.903876 7.419370 2.568208 2.075246 34 H 3.345018 2.316637 6.387173 3.352672 2.059612 35 H 4.387738 4.968383 6.946087 2.533526 5.201979 36 H 4.787812 3.928079 5.468432 3.115236 5.151568 37 H 3.827764 4.632070 7.092942 3.849695 5.928580 38 H 5.213095 4.584050 6.351270 0.972456 2.489185 39 H 6.457838 4.491646 4.493391 2.328318 3.849136 40 H 6.948559 2.570483 2.608283 5.836133 5.084409 41 H 8.352199 5.191126 2.597541 4.752723 5.393319 42 H 5.821945 3.149642 5.825189 4.845615 2.128084 43 H 2.452565 6.815105 11.105008 6.151111 6.682486 44 H 8.044073 6.188559 6.756354 4.634252 3.130033 45 H 4.439709 8.714471 12.666761 7.041155 8.080123 46 H 4.897778 7.386192 10.110488 3.881223 5.889499 47 H 6.780733 10.858200 14.517653 8.492893 9.729340 48 H 7.108161 9.844313 12.366006 6.147213 8.023788 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979112 2.254852 0.000000 9 N 7.612381 10.695671 12.765286 0.000000 10 C 3.202966 2.981007 4.424000 10.333090 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549782 2.430094 3.603318 10.350787 1.548989 13 C 4.651897 3.361871 4.203080 11.779297 1.536036 14 C 3.034382 5.406960 6.926062 10.127357 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546890 16 C 5.509291 4.204502 4.387982 12.884827 2.574380 17 C 5.475415 3.645471 4.511201 12.166805 2.548321 18 C 1.379250 6.026478 7.801388 6.864872 4.410785 19 C 6.842168 5.098887 4.858605 14.183307 3.864265 20 C 6.814939 4.635699 4.969171 13.523116 3.842576 21 C 6.047953 2.199929 1.323503 12.298094 3.533847 22 C 2.314100 6.502038 7.984019 7.766373 4.791463 23 C 7.380464 5.253568 5.111384 14.448953 4.328487 24 C 2.458086 6.737581 8.668023 5.389379 5.515271 25 C 6.440154 1.321899 1.355337 11.800392 4.085012 26 C 3.735955 7.973059 9.819387 4.831778 6.818200 27 C 2.840961 6.460229 8.564362 4.832479 5.545691 28 C 4.873693 8.819356 10.745461 3.509287 7.911225 29 C 4.223577 7.473600 9.607484 3.509909 6.839744 30 C 5.069438 8.597629 10.649753 2.595193 7.921466 31 C 6.470616 9.728388 11.796155 1.159968 9.242888 32 H 3.327890 4.961264 5.978551 10.939910 2.140846 33 H 2.962052 2.720160 4.199037 9.365061 2.164534 34 H 3.988922 3.304957 3.917118 10.994564 2.197698 35 H 2.807876 5.334178 7.110247 9.346122 2.829651 36 H 4.068372 5.512145 6.830549 11.090775 2.771192 37 H 3.275112 6.411628 7.883623 10.194355 3.500348 38 H 3.768761 1.993184 4.083149 9.650563 1.934901 39 H 5.246343 3.541893 4.828567 11.462967 2.713068 40 H 7.577765 5.921299 5.385479 15.026330 4.725859 41 H 7.554437 5.219717 5.571423 13.929289 4.711315 42 H 6.373594 3.227732 2.152703 12.894019 3.924776 43 H 3.356631 7.350122 8.731316 7.731071 5.807643 44 H 7.161670 2.101098 2.150310 11.999286 4.923988 45 H 4.091003 8.429966 10.129652 5.633763 7.125675 46 H 2.471778 5.645211 7.815893 5.650268 4.742751 47 H 5.836451 9.800433 11.667051 3.491822 8.899248 48 H 4.855988 7.557937 9.746169 3.492574 7.152597 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839499 4.492047 17 C 3.566393 3.638963 1.394844 3.627522 4.912191 18 C 3.672707 4.410203 5.889779 4.293175 2.217647 19 C 4.448054 4.387811 2.448925 4.862395 5.831683 20 C 4.744010 4.798508 2.438489 4.688916 6.168099 21 C 4.829586 2.528447 3.456225 6.032827 5.413418 22 C 3.915481 4.550159 6.181600 4.770559 2.436343 23 C 5.075361 5.073682 2.792551 5.194211 6.529098 24 C 4.940782 5.521596 7.020513 5.352431 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159980 6.701189 8.326040 6.588379 4.722534 27 C 5.225215 5.707810 7.007967 5.441369 4.126023 28 C 7.353712 7.814521 9.423603 7.673778 5.972427 29 C 6.586576 6.977990 8.276341 6.709215 5.510733 30 C 7.537882 7.935867 9.402862 7.727166 6.302620 31 C 8.918586 9.259398 10.704545 9.041158 7.719751 32 H 1.093397 2.820920 2.634702 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071149 35 H 2.167379 4.190735 3.542102 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754695 39 H 3.753465 3.880686 2.130288 3.631867 4.938105 40 H 5.161220 5.067868 3.424289 5.643448 6.474513 41 H 5.624894 5.706660 3.422490 5.391192 7.023712 42 H 4.987570 2.864245 3.752462 6.271979 5.568180 43 H 4.950374 5.420827 7.181149 5.813848 3.495997 44 H 6.467616 4.458131 4.880598 7.254556 7.021235 45 H 6.338687 6.919259 8.607017 6.861783 4.846120 46 H 4.581836 5.060476 6.146656 4.726455 3.725669 47 H 8.289202 8.740410 10.414998 8.629814 6.866148 48 H 7.053621 7.377397 8.512029 7.063597 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510826 4.147661 6.837629 4.230609 4.780754 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899979 7.769318 1.475714 9.253537 9.142172 25 C 4.683048 4.173637 7.310930 5.294675 4.836384 26 C 9.123623 9.133868 2.510062 10.488927 10.501124 27 C 8.072790 7.528454 2.483908 9.379338 8.906634 28 C 10.312726 10.122474 3.780505 11.670745 11.502618 29 C 9.391464 8.693901 3.763538 10.679805 10.060447 30 C 10.434111 9.927457 4.269714 11.758909 11.304751 31 C 11.781786 11.146801 5.704917 13.091576 12.513641 32 H 2.751930 3.850045 4.310124 3.981666 4.820215 33 H 4.138133 4.472477 3.618180 5.461287 5.724490 34 H 2.923810 4.160705 4.696627 4.203031 5.158411 35 H 4.565797 3.833889 4.109527 5.587744 4.990372 36 H 3.377835 3.005266 5.356390 4.164638 3.854495 37 H 4.558880 4.630799 4.321852 5.527151 5.584718 38 H 3.997523 2.873332 4.912437 5.045683 4.187602 39 H 3.350683 1.082981 6.586851 3.865955 2.145485 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634005 7.088816 4.058821 5.147548 43 H 7.572319 8.317316 2.212293 8.917385 9.574534 44 H 5.567537 4.712710 8.037165 6.062608 5.266651 45 H 9.261734 9.535065 2.740363 10.627618 10.875141 46 H 7.295608 6.557488 2.672965 8.560010 7.927327 47 H 11.252222 11.157560 4.654904 12.617888 12.535417 48 H 9.716684 8.764539 4.630725 10.951192 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793613 8.843798 0.000000 24 C 7.841145 2.537994 9.783002 0.000000 25 C 2.091132 7.715558 5.337632 8.014537 0.000000 26 C 8.966713 3.031830 11.090277 1.400496 9.217611 27 C 7.909713 3.763460 9.720920 1.400251 7.721254 28 C 9.996835 4.411923 12.188687 2.421671 10.036214 29 C 9.057194 4.946490 10.951191 2.421943 8.676107 30 C 10.038570 5.208144 12.127064 2.794187 9.791644 31 C 11.270390 6.619396 13.398727 4.229412 10.871983 32 H 4.832633 4.221261 4.845964 5.693921 5.970424 33 H 3.239208 3.840990 6.110761 4.615228 3.884415 34 H 2.644659 4.517353 5.147152 5.954869 4.136157 35 H 6.343086 4.880194 5.736288 4.917810 6.513313 36 H 6.020105 5.791849 4.338273 6.412943 6.495575 37 H 6.910560 4.657286 5.956006 5.393505 7.551896 38 H 3.705133 5.655942 5.087988 5.587575 3.185210 39 H 4.597535 7.261053 3.369265 7.389151 4.185248 40 H 4.720484 8.515664 2.161347 9.973194 6.024615 41 H 5.585733 9.420155 2.144185 9.811624 5.310987 42 H 1.080328 6.933980 4.875610 8.211515 3.150495 43 H 7.625570 1.079879 9.813997 2.942754 8.520074 44 H 3.135364 8.552925 5.900873 8.604932 1.080400 45 H 9.182638 2.744858 11.344055 2.162149 9.658309 46 H 7.219997 4.025243 8.806461 2.146489 6.912462 47 H 10.897024 5.075216 13.184309 3.404368 10.998759 48 H 9.324508 5.884778 11.092367 3.404938 8.705418 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755557 4.825432 6.829809 6.063822 6.962694 34 H 7.021080 6.359831 8.228128 7.669775 8.514601 35 H 6.211738 4.761047 7.162929 5.941579 7.047780 36 H 7.669645 6.422040 8.738486 7.660632 8.735779 37 H 6.492812 5.654204 7.607134 6.900843 7.786321 38 H 6.947027 5.176139 7.788338 6.252204 7.487620 39 H 8.782178 6.970314 9.663043 8.043107 9.335714 40 H 11.150584 10.206551 12.381130 11.534269 12.557973 41 H 11.193360 9.448702 12.122118 10.523913 11.818883 42 H 9.268763 8.446154 10.381121 9.651296 10.555597 43 H 2.929748 4.299358 4.258228 5.300111 5.283169 44 H 9.811720 8.161135 10.523024 8.996848 10.151587 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276970 3.312127 0.000000 34 H 9.878842 2.593861 1.778320 0.000000 35 H 8.297128 3.058463 4.282400 4.730456 0.000000 36 H 10.023428 2.492837 4.743555 4.531046 1.775912 37 H 9.105234 2.474573 4.897822 4.856648 1.774434 38 H 8.654489 4.034882 2.571810 3.478963 3.480641 39 H 10.486102 4.305568 4.508527 4.617700 3.518809 40 H 13.917346 4.512081 6.141394 4.678337 6.463618 41 H 12.964231 5.796013 6.571734 6.158339 5.545976 42 H 11.835686 4.756167 3.632458 2.540781 6.741893 43 H 6.623139 5.156666 4.671488 5.291636 5.938295 44 H 11.136717 6.907494 4.774630 5.187816 7.120301 45 H 4.583693 6.828603 6.010731 7.074231 6.644196 46 H 4.597578 5.588900 4.280248 5.824809 3.959095 47 H 2.675653 8.947844 7.744585 9.086280 8.163129 48 H 2.675796 8.059320 6.514431 8.172832 6.186757 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149884 4.689417 2.394781 0.000000 40 H 4.973068 6.181350 6.023023 4.948314 0.000000 41 H 4.518763 6.285523 4.734763 2.494155 4.297952 42 H 6.246237 7.042840 4.522380 5.255241 4.317010 43 H 6.830496 5.623957 6.644425 8.318926 9.355299 44 H 7.183232 8.308084 3.709123 4.560061 6.823424 45 H 7.949840 6.655680 7.499258 9.293989 11.201523 46 H 5.630083 5.099259 4.217451 5.943337 9.439516 47 H 9.706605 8.493286 8.834676 10.723934 13.291028 48 H 7.930792 7.348362 6.307417 8.008317 11.862930 41 42 43 44 45 41 H 0.000000 42 H 6.043192 0.000000 43 H 10.463363 7.604946 0.000000 44 H 5.541742 4.166383 9.360423 0.000000 45 H 11.636935 9.362755 2.295583 10.334127 0.000000 46 H 8.425462 7.825676 4.765782 7.322323 4.294798 47 H 13.175192 11.234719 4.715164 11.495792 2.454999 48 H 10.459445 10.012220 6.316044 8.902936 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627300 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 3103.0269822933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848622083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2287 1769. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000548 -0.000003372 -0.000002313 2 9 0.000000334 -0.000002194 -0.000000439 3 9 -0.000000400 0.000001945 0.000000401 4 8 -0.000000232 0.000001624 0.000000558 5 7 0.000000229 -0.000000887 0.000003192 6 7 0.000000011 -0.000000432 -0.000001615 7 7 -0.000000033 0.000000574 0.000004062 8 7 0.000000189 -0.000000697 0.000005413 9 7 -0.000000368 0.000001887 -0.000000480 10 6 -0.000000109 0.000000188 0.000000285 11 6 0.000000008 -0.000000301 -0.000001747 12 6 0.000000266 -0.000001320 0.000001398 13 6 -0.000000129 0.000000631 0.000000161 14 6 -0.000000241 0.000001110 -0.000003003 15 6 0.000000185 -0.000001225 -0.000001738 16 6 0.000000152 -0.000000568 0.000000005 17 6 -0.000000320 0.000002311 0.000000609 18 6 0.000000175 -0.000001500 -0.000001721 19 6 -0.000000008 -0.000000174 -0.000000045 20 6 -0.000000535 0.000002782 0.000000624 21 6 0.000000436 -0.000001721 0.000004033 22 6 0.000000476 -0.000003135 -0.000001974 23 6 -0.000000136 0.000001522 0.000000411 24 6 0.000000181 -0.000000779 -0.000001489 25 6 0.000000016 0.000000586 0.000005433 26 6 0.000000266 -0.000001707 -0.000001972 27 6 -0.000000199 0.000000888 -0.000000778 28 6 0.000000096 -0.000001019 -0.000001778 29 6 -0.000000145 0.000001555 -0.000000463 30 6 -0.000000086 0.000000623 -0.000000984 31 6 -0.000000276 0.000001305 -0.000000711 32 1 0.000000219 -0.000001375 -0.000002107 33 1 0.000000285 -0.000001464 0.000001573 34 1 0.000000447 -0.000002473 0.000001030 35 1 -0.000000411 0.000002106 -0.000002630 36 1 -0.000000340 0.000001693 -0.000002962 37 1 -0.000000197 0.000000675 -0.000004319 38 1 -0.000000268 0.000001743 0.000001848 39 1 -0.000000531 0.000003314 0.000000769 40 1 0.000000201 -0.000001149 -0.000000208 41 1 -0.000000688 0.000004111 0.000000892 42 1 0.000000507 -0.000002759 0.000003635 43 1 0.000000666 -0.000004213 -0.000002266 44 1 -0.000000155 0.000001584 0.000006374 45 1 0.000000455 -0.000003000 -0.000002517 46 1 -0.000000313 0.000001619 -0.000000430 47 1 0.000000265 -0.000001778 -0.000002054 48 1 -0.000000494 0.000002864 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.18D-11 DEPred=-4.09D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.60382800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 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0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 0.00000 -0.00000 -0.00000 1.05799 D12 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12129 D13 1.97290 -0.00000 0.00000 -0.00001 -0.00001 1.97289 D14 -2.22411 -0.00000 0.00000 -0.00001 -0.00001 -2.22412 D15 -0.16081 -0.00000 0.00000 -0.00001 -0.00001 -0.16082 D16 -0.01610 0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11912 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00000 0.00000 -0.92016 D31 1.25127 -0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D34 -0.81951 -0.00000 0.00000 -0.00000 -0.00000 -0.81951 D35 1.22618 -0.00000 0.00000 -0.00000 -0.00000 1.22618 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17584 D37 -2.93592 -0.00000 0.00000 0.00000 0.00000 -2.93592 D38 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D39 1.23060 -0.00000 0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 -0.00000 -0.00000 -2.99784 D43 1.20121 -0.00000 0.00000 -0.00000 -0.00000 1.20121 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97184 0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20419 -0.00000 0.00000 -0.00000 -0.00000 1.20419 D48 -3.07064 -0.00000 0.00000 -0.00000 -0.00000 -3.07065 D49 0.06470 -0.00000 0.00000 -0.00001 -0.00001 0.06469 D50 1.14976 0.00000 0.00000 -0.00000 -0.00000 1.14975 D51 -1.99809 -0.00000 0.00000 -0.00001 -0.00001 -1.99810 D52 -0.96892 -0.00000 0.00000 -0.00001 -0.00001 -0.96893 D53 2.16642 -0.00000 0.00000 -0.00001 -0.00001 2.16641 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93014 0.00000 0.00000 0.00000 0.00000 1.93015 D64 -1.22183 0.00000 0.00000 0.00000 0.00000 -1.22183 D65 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0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92655 0.00000 0.00000 0.00004 0.00004 -2.92651 D90 0.21668 0.00000 0.00000 0.00004 0.00004 0.21672 D91 0.22977 0.00000 0.00000 0.00004 0.00004 0.22981 D92 -2.91018 0.00000 0.00000 0.00004 0.00004 -2.91014 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.001535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702621 2.596031 2 9 0 -3.549737 -0.996951 1.767324 3 9 0 -6.992070 -0.956223 -1.398029 4 8 0 -0.814854 0.235599 -1.266421 5 7 0 -2.117996 2.018918 0.700413 6 7 0 1.555447 -1.053185 0.250008 7 7 0 -1.848158 2.725556 -0.421924 8 7 0 -3.657566 3.572027 0.623968 9 7 0 8.632062 0.992262 -1.669896 10 6 0 -1.513918 -0.222740 -0.135135 11 6 0 -0.878888 -1.581463 0.288215 12 6 0 -1.366041 0.817224 1.003273 13 6 0 -2.998719 -0.432975 -0.467661 14 6 0 -0.818769 -2.562055 -0.887484 15 6 0 0.489170 -1.409254 0.897567 16 6 0 -3.943087 -0.804533 0.487830 17 6 0 -3.470893 -0.248749 -1.767162 18 6 0 2.658564 -0.984793 1.075106 19 6 0 -5.286272 -0.986593 0.208980 20 6 0 -4.810132 -0.420885 -2.100102 21 6 0 -3.202424 2.529622 1.300650 22 6 0 2.416983 -1.301264 2.383380 23 6 0 -5.695604 -0.786895 -1.100030 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798457 3.644441 -0.421797 26 6 0 5.151763 -0.726321 1.207614 27 6 0 3.989667 -0.017013 -0.785368 28 6 0 6.357025 -0.323113 0.655850 29 6 0 5.189571 0.387695 -1.348630 30 6 0 6.378884 0.237066 -0.626874 31 6 0 7.624965 0.654451 -1.203886 32 1 0 -1.530680 -1.998300 1.060828 33 1 0 -0.311724 1.081034 1.105877 34 1 0 -1.733459 0.429162 1.952136 35 1 0 -0.159698 -2.178716 -1.667184 36 1 0 -1.814753 -2.714484 -1.309957 37 1 0 -0.436471 -3.527464 -0.547859 38 1 0 -1.011844 1.182598 -1.366716 39 1 0 -2.757872 0.030863 -2.532842 40 1 0 -5.983273 -1.271833 0.986474 41 1 0 -5.164113 -0.275445 -3.113353 42 1 0 -3.611565 2.120400 2.212927 43 1 0 3.101843 -1.308128 3.218280 44 1 0 -2.866349 4.390504 -1.200286 45 1 0 5.152430 -1.174151 2.195088 46 1 0 3.063247 0.096685 -1.335574 47 1 0 7.280166 -0.445755 1.210608 48 1 0 5.209119 0.820691 -2.342277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754648 4.676621 0.000000 4 O 4.600376 4.266424 6.292516 0.000000 5 N 5.073539 3.504803 6.083709 2.957506 0.000000 6 N 2.560130 5.326191 8.705486 3.094972 4.809872 7 N 5.960925 4.641685 6.400633 2.825027 1.353436 8 N 7.158800 4.711099 5.975989 4.773503 2.188211 9 N 9.348243 12.812793 15.747508 9.485755 11.056046 10 C 3.851188 2.891939 5.669484 1.406618 2.467404 11 C 2.834613 3.108513 6.372232 2.392219 3.829888 12 C 3.662980 2.939989 6.368954 2.406992 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855144 14 C 3.920982 4.117735 6.399141 2.823204 5.019435 15 C 1.745161 4.152016 7.838619 3.014775 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368682 17 C 6.250863 3.613670 3.610466 2.745884 3.614079 18 C 2.534430 6.246784 9.962527 4.363111 5.654927 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399417 4.108216 2.353794 4.133793 4.587278 21 C 5.942303 3.574232 5.813382 4.189617 1.340555 22 C 1.715645 6.006153 10.146349 5.111533 5.867028 23 C 7.497150 3.587561 1.341007 4.989479 4.890139 24 C 3.981741 7.621473 11.115301 5.148685 6.605120 25 C 7.097828 5.186443 6.301232 4.033394 2.089188 26 C 4.705954 8.723681 12.422355 6.530441 7.787361 27 C 4.968841 8.019921 11.038842 4.835147 6.607277 28 C 6.079920 9.991665 13.521006 7.446015 8.792786 29 C 6.287148 9.380934 12.255649 6.006914 7.762732 30 C 6.759633 10.287492 13.446227 7.222111 8.782577 31 C 8.190715 11.680290 14.706791 8.450438 10.020650 32 H 2.775465 2.361869 6.079366 3.304362 4.075890 33 H 3.335172 3.903878 7.419366 2.568210 2.075246 34 H 3.345025 2.316640 6.387166 3.352673 2.059612 35 H 4.387736 4.968378 6.946095 2.533526 5.201978 36 H 4.787811 3.928072 5.468441 3.115234 5.151567 37 H 3.827763 4.632061 7.092950 3.849695 5.928580 38 H 5.213094 4.584053 6.351271 0.972456 2.489182 39 H 6.457842 4.491645 4.493392 2.328317 3.849122 40 H 6.948559 2.570484 2.608283 5.836133 5.084411 41 H 8.352204 5.191126 2.597541 4.752723 5.393305 42 H 5.821957 3.149645 5.825155 4.845609 2.128084 43 H 2.452566 6.815102 11.105010 6.151110 6.682486 44 H 8.044075 6.188570 6.756343 4.634246 3.130033 45 H 4.439710 8.714475 12.666762 7.041159 8.080151 46 H 4.897775 7.386174 10.110485 3.881204 5.889440 47 H 6.780733 10.858201 14.517654 8.492895 9.729356 48 H 7.108159 9.844298 12.366003 6.147198 8.023735 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695642 12.765263 0.000000 10 C 3.202964 2.981009 4.423994 10.333084 0.000000 11 C 2.491290 4.471487 5.864490 10.045717 1.558402 12 C 3.549779 2.430093 3.603318 10.350774 1.548989 13 C 4.651896 3.361874 4.203067 11.779292 1.536036 14 C 3.034384 5.406961 6.926054 10.127366 2.553754 15 C 1.297330 4.929586 6.487175 8.869376 2.546890 16 C 5.509289 4.204510 4.387976 12.884821 2.574380 17 C 5.475417 3.645466 4.511173 12.166803 2.548321 18 C 1.379249 6.026469 7.801386 6.864872 4.410783 19 C 6.842167 5.098893 4.858592 14.183302 3.864265 20 C 6.814941 4.635695 4.969137 13.523115 3.842576 21 C 6.047950 2.199929 1.323503 12.298077 3.533841 22 C 2.314101 6.502033 7.984024 7.766371 4.791462 23 C 7.380465 5.253568 5.111358 14.448950 4.328487 24 C 2.458086 6.737566 8.668016 5.389378 5.515268 25 C 6.440147 1.321899 1.355336 11.800363 4.085009 26 C 3.735951 7.973064 9.819405 4.831777 6.818201 27 C 2.840965 6.460184 8.564322 4.832479 5.545681 28 C 4.873691 8.819355 10.745472 3.509287 7.911225 29 C 4.223581 7.473554 9.607442 3.509908 6.839734 30 C 5.069439 8.597605 10.649737 2.595193 7.921461 31 C 6.470616 9.728361 11.796135 1.159968 9.242883 32 H 3.327890 4.961267 5.978548 10.939910 2.140847 33 H 2.962048 2.720158 4.199040 9.365047 2.164534 34 H 3.988922 3.304957 3.917118 10.994555 2.197698 35 H 2.807877 5.334178 7.110239 9.346130 2.829651 36 H 4.068373 5.512146 6.830538 11.090783 2.771191 37 H 3.275117 6.411628 7.883616 10.194370 3.500348 38 H 3.768754 1.993182 4.083141 9.650548 1.934902 39 H 5.246346 3.541882 4.828535 11.462965 2.713068 40 H 7.577763 5.921307 5.385472 15.026325 4.725859 41 H 7.554441 5.219708 5.571382 13.929289 4.711315 42 H 6.373594 3.227732 2.152702 12.894007 3.924770 43 H 3.356631 7.350116 8.731322 7.731066 5.807642 44 H 7.161661 2.101098 2.150310 11.999251 4.923986 45 H 4.090996 8.429988 10.129691 5.633764 7.125680 46 H 2.471787 5.645141 7.815825 5.650268 4.742734 47 H 5.836448 9.800443 11.667077 3.491822 8.899251 48 H 4.855994 7.557872 9.746105 3.492574 7.152583 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910755 3.075942 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167457 3.088194 1.393862 3.839497 4.492045 17 C 3.566398 3.638958 1.394844 3.627531 4.912194 18 C 3.672707 4.410200 5.889777 4.293176 2.217647 19 C 4.448054 4.387809 2.448925 4.862396 5.831683 20 C 4.744016 4.798502 2.438489 4.688926 6.168103 21 C 4.829583 2.528447 3.456212 6.032821 5.413418 22 C 3.915481 4.550160 6.181601 4.770560 2.436343 23 C 5.075364 5.073678 2.792551 5.194217 6.529101 24 C 4.940782 5.521590 7.020511 5.352434 3.585841 25 C 5.612391 3.475024 4.082588 6.531204 6.171632 26 C 6.159976 6.701198 8.326040 6.588369 4.722531 27 C 5.225219 5.707784 7.007960 5.441390 4.126026 28 C 7.353709 7.814526 9.423603 7.673771 5.972425 29 C 6.586580 6.977965 8.276333 6.709235 5.510735 30 C 7.537883 7.935857 9.402858 7.727173 6.302620 31 C 8.918587 9.259387 10.704541 9.041165 7.719751 32 H 1.093397 2.820922 2.634703 2.149548 2.110313 33 H 2.842382 1.091653 3.462396 4.183621 2.624188 34 H 2.746186 1.089004 2.863491 4.224628 3.071152 35 H 2.167379 4.190735 3.542105 1.090530 2.755186 36 H 2.171114 4.245626 2.704907 1.092567 3.447441 37 H 2.163717 4.705999 4.018384 1.092479 2.726330 38 H 3.224362 2.424006 2.714046 3.780128 3.754693 39 H 3.753471 3.880679 2.130287 3.631879 4.938109 40 H 5.161220 5.067867 3.424289 5.643447 6.474512 41 H 5.624901 5.706653 3.422489 5.391205 7.023718 42 H 4.987567 2.864246 3.752446 6.271973 5.568183 43 H 4.950375 5.420827 7.181150 5.813849 3.495998 44 H 6.467614 4.458130 4.880595 7.254551 7.021231 45 H 6.338679 6.919281 8.607020 6.861760 4.846115 46 H 4.581844 5.060432 6.146645 4.726493 3.725674 47 H 8.289197 8.740423 10.415000 8.629801 6.866145 48 H 7.053628 7.377360 8.512019 7.063627 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796358 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510819 4.147637 6.837629 4.230595 4.780726 22 C 6.655099 7.280238 1.367515 8.010442 8.550314 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253535 9.142173 25 C 4.683051 4.173620 7.310923 5.294674 4.836365 26 C 9.123623 9.133869 2.510061 10.488927 10.501125 27 C 8.072782 7.528451 2.483908 9.379332 8.906633 28 C 10.312725 10.122475 3.780504 11.670744 11.502619 29 C 9.391455 8.693898 3.763538 10.679799 10.060446 30 C 10.434106 9.927456 4.269714 11.758905 11.304750 31 C 11.781781 11.146799 5.704916 13.091572 12.513641 32 H 2.751929 3.850050 4.310123 3.981667 4.820221 33 H 4.138133 4.472474 3.618176 5.461285 5.724486 34 H 2.923807 4.160699 4.696628 4.203027 5.158404 35 H 4.565796 3.833899 4.109526 5.587746 4.990383 36 H 3.377833 3.005276 5.356391 4.164640 3.854506 37 H 4.558877 4.630808 4.321855 5.527151 5.584729 38 H 3.997526 2.873331 4.912430 5.045685 4.187601 39 H 3.350684 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411905 4.633979 7.088820 4.058799 5.147515 43 H 7.572318 8.317318 2.212293 8.917385 9.574536 44 H 5.567541 4.712695 8.037156 6.062609 5.266634 45 H 9.261737 9.535066 2.740362 10.627619 10.875142 46 H 7.295595 6.557482 2.672965 8.560000 7.927325 47 H 11.252223 11.157562 4.654904 12.617889 12.535419 48 H 9.716673 8.764535 4.630725 10.951183 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793589 8.843800 0.000000 24 C 7.841141 2.537993 9.783002 0.000000 25 C 2.091132 7.715557 5.337621 8.014525 0.000000 26 C 8.966731 3.031832 11.090278 1.400496 9.217621 27 C 7.909678 3.763456 9.720916 1.400251 7.721208 28 C 9.996847 4.411924 12.188687 2.421671 10.036217 29 C 9.057159 4.946487 10.951187 2.421943 8.676059 30 C 10.038557 5.208142 12.127062 2.794186 9.791621 31 C 11.270374 6.619394 13.398725 4.229411 10.871956 32 H 4.832632 4.221261 4.845968 5.693921 5.970424 33 H 3.239212 3.840989 6.110757 4.615221 3.884415 34 H 2.644660 4.517357 5.147146 5.954867 4.136157 35 H 6.343080 4.880193 5.736295 4.917812 6.513308 36 H 6.020096 5.791850 4.338280 6.412946 6.495570 37 H 6.910555 4.657288 5.956013 5.393512 7.551893 38 H 3.705126 5.655939 5.087989 5.587565 3.185205 39 H 4.597509 7.261056 3.369265 7.389151 4.185225 40 H 4.720475 8.515663 2.161347 9.973191 6.024618 41 H 5.585700 9.420159 2.144185 9.811627 5.310961 42 H 1.080328 6.933990 4.875579 8.211516 3.150494 43 H 7.625577 1.079879 9.813999 2.942752 8.520073 44 H 3.135364 8.552922 5.900864 8.604917 1.080400 45 H 9.182676 2.744864 11.344056 2.162148 9.658339 46 H 7.219937 4.025238 8.806456 2.146489 6.912389 47 H 10.897049 5.075218 13.184310 3.404368 10.998776 48 H 9.324453 5.884773 11.092362 3.404938 8.705347 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073794 7.527300 8.390852 33 H 5.755569 4.825400 6.829815 6.063792 6.962682 34 H 7.021092 6.359810 8.228136 7.669754 8.514594 35 H 6.211725 4.761070 7.162921 5.941601 7.047787 36 H 7.669635 6.422059 8.738479 7.660650 8.735784 37 H 6.492799 5.654236 7.607127 6.900873 7.786333 38 H 6.947028 5.176113 7.788336 6.252179 7.487607 39 H 8.782179 6.970312 9.663044 8.043105 9.335714 40 H 11.150584 10.206544 12.381129 11.534262 12.557969 41 H 11.193362 9.448703 12.122120 10.523915 11.818884 42 H 9.268786 8.446125 10.381138 9.651267 10.555590 43 H 2.929753 4.299350 4.258229 5.300103 5.283165 44 H 9.811728 8.161085 10.523025 8.996796 10.151560 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276957 3.312127 0.000000 34 H 9.878833 2.593862 1.778320 0.000000 35 H 8.297136 3.058463 4.282400 4.730458 0.000000 36 H 10.023435 2.492838 4.743555 4.531045 1.775913 37 H 9.105248 2.474572 4.897822 4.856649 1.774434 38 H 8.654475 4.034883 2.571809 3.478962 3.480641 39 H 10.486101 4.305574 4.508523 4.617693 3.518822 40 H 13.917342 4.512081 6.141393 4.678333 6.463619 41 H 12.964232 5.796021 6.571729 6.158331 5.545991 42 H 11.835676 4.756165 3.632463 2.540783 6.741887 43 H 6.623134 5.156666 4.671486 5.291639 5.938294 44 H 11.136686 6.907494 4.774630 5.187816 7.120295 45 H 4.583693 6.828596 6.010758 7.074256 6.644170 46 H 4.597578 5.588906 4.280193 5.824772 3.959140 47 H 2.675653 8.947840 7.744601 9.086296 8.163113 48 H 2.675796 8.059326 6.514388 8.172801 6.186791 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815212 0.000000 39 H 3.149897 4.689429 2.394777 0.000000 40 H 4.973068 6.181348 6.023026 4.948314 0.000000 41 H 4.518779 6.285538 4.734762 2.494156 4.297952 42 H 6.246227 7.042835 4.522374 5.255214 4.316993 43 H 6.830497 5.623960 6.644421 8.318928 9.355299 44 H 7.183226 8.308079 3.709117 4.560038 6.823430 45 H 7.949818 6.655648 7.499266 9.293991 11.201525 46 H 5.630116 5.099311 4.217409 5.943333 9.439506 47 H 9.706592 8.493269 8.834679 10.723935 13.291029 48 H 7.930821 7.348407 6.307383 8.008314 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043156 0.000000 43 H 10.463367 7.604958 0.000000 44 H 5.541717 4.166382 9.360419 0.000000 45 H 11.636936 9.362798 2.295599 10.334155 0.000000 46 H 8.425463 7.825624 4.765772 7.322246 4.294798 47 H 13.175193 11.234749 4.715169 11.495807 2.455000 48 H 10.459446 10.012172 6.316034 8.902858 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627302 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 3103.0277801383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856600112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.89D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1475 427. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003400 -0.000002047 2 9 0.000000415 -0.000002225 -0.000000242 3 9 -0.000000196 0.000001909 0.000000434 4 8 -0.000000239 0.000001579 0.000000660 5 7 0.000000108 -0.000000965 0.000003361 6 7 0.000000091 -0.000000318 -0.000001554 7 7 0.000000049 0.000000628 0.000003724 8 7 0.000000611 -0.000000851 0.000005692 9 7 -0.000000367 0.000001823 -0.000000475 10 6 0.000000119 0.000000238 -0.000000100 11 6 -0.000000027 -0.000000420 -0.000001773 12 6 0.000000371 -0.000001444 0.000001559 13 6 -0.000000034 0.000000675 0.000000433 14 6 -0.000000248 0.000001176 -0.000002943 15 6 0.000000253 -0.000001153 -0.000001942 16 6 -0.000000042 -0.000000538 -0.000000180 17 6 -0.000000531 0.000002314 0.000000349 18 6 0.000000283 -0.000001461 -0.000001780 19 6 0.000000004 -0.000000167 -0.000000017 20 6 -0.000000369 0.000002777 0.000000649 21 6 -0.000000000 -0.000001322 0.000004026 22 6 0.000000453 -0.000003175 -0.000002224 23 6 -0.000000389 0.000001521 0.000000350 24 6 0.000000009 -0.000000727 -0.000001499 25 6 -0.000000234 0.000000652 0.000005368 26 6 0.000000118 -0.000001688 -0.000001917 27 6 -0.000000156 0.000000763 -0.000000655 28 6 0.000000189 -0.000001025 -0.000001472 29 6 -0.000000514 0.000001515 -0.000000713 30 6 -0.000000263 0.000000530 -0.000000883 31 6 0.000000109 0.000001490 -0.000000894 32 1 0.000000113 -0.000001340 -0.000002094 33 1 0.000000317 -0.000001405 0.000001570 34 1 0.000000433 -0.000002523 0.000001105 35 1 -0.000000407 0.000002122 -0.000002663 36 1 -0.000000354 0.000001689 -0.000002975 37 1 -0.000000194 0.000000689 -0.000004309 38 1 -0.000000279 0.000001688 0.000001891 39 1 -0.000000562 0.000003262 0.000000750 40 1 0.000000201 -0.000001137 -0.000000212 41 1 -0.000000650 0.000004062 0.000000905 42 1 0.000000638 -0.000002830 0.000003546 43 1 0.000000672 -0.000004260 -0.000002211 44 1 -0.000000107 0.000001555 0.000006390 45 1 0.000000469 -0.000002877 -0.000002502 46 1 -0.000000241 0.000001533 -0.000000460 47 1 0.000000283 -0.000001693 -0.000002020 48 1 -0.000000443 0.000002755 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000128 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= 7.73D-12 DEPred=-1.00D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.81108495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16407 0.83593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 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Maximum Force 0.000001 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=-7.501712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702618 2.596028 2 9 0 -3.549741 -0.996954 1.767319 3 9 0 -6.992067 -0.956230 -1.398042 4 8 0 -0.814854 0.235610 -1.266417 5 7 0 -2.118002 2.018917 0.700426 6 7 0 1.555448 -1.053182 0.250006 7 7 0 -1.848167 2.725561 -0.421908 8 7 0 -3.657568 3.572030 0.623996 9 7 0 8.632067 0.992243 -1.669905 10 6 0 -1.513919 -0.222735 -0.135134 11 6 0 -0.878887 -1.581460 0.288210 12 6 0 -1.366044 0.817223 1.003280 13 6 0 -2.998719 -0.432972 -0.467663 14 6 0 -0.818767 -2.562047 -0.887493 15 6 0 0.489170 -1.409252 0.897563 16 6 0 -3.943088 -0.804534 0.487825 17 6 0 -3.470891 -0.248745 -1.767165 18 6 0 2.658564 -0.984790 1.075104 19 6 0 -5.286272 -0.986597 0.208971 20 6 0 -4.810128 -0.420885 -2.100109 21 6 0 -3.202426 2.529620 1.300670 22 6 0 2.416981 -1.301261 2.383379 23 6 0 -5.695602 -0.786899 -1.100040 24 6 0 3.953521 -0.574082 0.498792 25 6 0 -2.798463 3.644447 -0.421772 26 6 0 5.151759 -0.726284 1.207629 27 6 0 3.989674 -0.017053 -0.785387 28 6 0 6.357022 -0.323080 0.655863 29 6 0 5.189579 0.387649 -1.348651 30 6 0 6.378887 0.237056 -0.626879 31 6 0 7.624969 0.654436 -1.203893 32 1 0 -1.530680 -1.998301 1.060821 33 1 0 -0.311728 1.081034 1.105885 34 1 0 -1.733461 0.429155 1.952140 35 1 0 -0.159697 -2.178703 -1.667192 36 1 0 -1.814750 -2.714477 -1.309966 37 1 0 -0.436466 -3.527456 -0.547872 38 1 0 -1.011847 1.182609 -1.366709 39 1 0 -2.757869 0.030869 -2.532843 40 1 0 -5.983274 -1.271840 0.986464 41 1 0 -5.164108 -0.275444 -3.113360 42 1 0 -3.611564 2.120393 2.212946 43 1 0 3.101840 -1.308127 3.218280 44 1 0 -2.866357 4.390515 -1.200257 45 1 0 5.152422 -1.174080 2.195118 46 1 0 3.063258 0.096617 -1.335606 47 1 0 7.280159 -0.445694 1.210634 48 1 0 5.209131 0.820613 -2.342312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600373 4.266424 6.292516 0.000000 5 N 5.073532 3.504799 6.083714 2.957507 0.000000 6 N 2.560130 5.326195 8.705485 3.094973 4.809876 7 N 5.960920 4.641679 6.400635 2.825028 1.353436 8 N 7.158792 4.711097 5.976008 4.773509 2.188211 9 N 9.348245 12.812800 15.747508 9.485758 11.056062 10 C 3.851185 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108515 6.372231 2.392219 3.829887 12 C 3.662974 2.939988 6.368957 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920984 4.117738 6.399136 2.823205 5.019435 15 C 1.745161 4.152019 7.838618 3.014774 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368682 17 C 6.250860 3.613670 3.610466 2.745884 3.614084 18 C 2.534430 6.246788 9.962527 4.363111 5.654929 19 C 6.542097 2.333259 2.343746 4.864580 4.394608 20 C 7.399415 4.108215 2.353794 4.133793 4.587284 21 C 5.942294 3.574230 5.813397 4.189621 1.340555 22 C 1.715644 6.006155 10.146348 5.111530 5.867025 23 C 7.497149 3.587561 1.341007 4.989479 4.890143 24 C 3.981741 7.621477 11.115300 5.148686 6.605126 25 C 7.097822 5.186439 6.301242 4.033398 2.089188 26 C 4.705954 8.723681 12.422355 6.530438 7.787349 27 C 4.968843 8.019931 11.038842 4.835155 6.607308 28 C 6.079921 9.991666 13.521005 7.446013 8.792779 29 C 6.287150 9.380944 12.255649 6.006921 7.762763 30 C 6.759634 10.287498 13.446227 7.222113 8.782590 31 C 8.190717 11.680297 14.706790 8.450441 10.020665 32 H 2.775466 2.361873 6.079364 3.304361 4.075889 33 H 3.335165 3.903878 7.419368 2.568209 2.075246 34 H 3.345017 2.316639 6.387170 3.352672 2.059612 35 H 4.387739 4.968379 6.946089 2.533527 5.201979 36 H 4.787813 3.928073 5.468436 3.115237 5.151568 37 H 3.827766 4.632065 7.092946 3.849695 5.928580 38 H 5.213091 4.584052 6.351271 0.972456 2.489184 39 H 6.457839 4.491646 4.493391 2.328317 3.849129 40 H 6.948559 2.570483 2.608283 5.836133 5.084411 41 H 8.352201 5.191126 2.597541 4.752723 5.393312 42 H 5.821947 3.149644 5.825173 4.845612 2.128084 43 H 2.452565 6.815104 11.105008 6.151108 6.682481 44 H 8.044069 6.188566 6.756352 4.634251 3.130033 45 H 4.439709 8.714472 12.666762 7.041154 8.080123 46 H 4.897778 7.386189 10.110487 3.881219 5.889492 47 H 6.780733 10.858200 14.517653 8.492891 9.729339 48 H 7.108161 9.844311 12.366004 6.147209 8.023781 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695662 12.765281 0.000000 10 C 3.202966 2.981008 4.423998 10.333088 0.000000 11 C 2.491290 4.471487 5.864493 10.045716 1.558402 12 C 3.549782 2.430094 3.603318 10.350786 1.548989 13 C 4.651897 3.361873 4.203076 11.779295 1.536036 14 C 3.034382 5.406961 6.926059 10.127359 2.553754 15 C 1.297330 4.929586 6.487175 8.869376 2.546890 16 C 5.509291 4.204507 4.387981 12.884825 2.574380 17 C 5.475416 3.645469 4.511189 12.166803 2.548321 18 C 1.379250 6.026473 7.801386 6.864872 4.410784 19 C 6.842168 5.098892 4.858602 14.183305 3.864265 20 C 6.814940 4.635698 4.969157 13.523114 3.842576 21 C 6.047953 2.199929 1.323503 12.298092 3.533844 22 C 2.314100 6.502031 7.984017 7.766373 4.791461 23 C 7.380465 5.253569 5.111374 14.448951 4.328487 24 C 2.458086 6.737574 8.668021 5.389379 5.515270 25 C 6.440152 1.321899 1.355336 11.800383 4.085012 26 C 3.735954 7.973054 9.819388 4.831778 6.818199 27 C 2.840961 6.460220 8.564356 4.832479 5.545690 28 C 4.873693 8.819350 10.745460 3.509287 7.911224 29 C 4.223578 7.473590 9.607477 3.509909 6.839742 30 C 5.069438 8.597620 10.649749 2.595193 7.921465 31 C 6.470616 9.728379 11.796151 1.159968 9.242886 32 H 3.327890 4.961265 5.978550 10.939910 2.140846 33 H 2.962052 2.720159 4.199039 9.365060 2.164534 34 H 3.988924 3.304957 3.917118 10.994565 2.197698 35 H 2.807876 5.334178 7.110244 9.346123 2.829651 36 H 4.068372 5.512147 6.830546 11.090776 2.771192 37 H 3.275112 6.411629 7.883621 10.194357 3.500348 38 H 3.768758 1.993184 4.083146 9.650557 1.934902 39 H 5.246344 3.541888 4.828552 11.462964 2.713068 40 H 7.577765 5.921304 5.385478 15.026329 4.725859 41 H 7.554438 5.219713 5.571405 13.929286 4.711315 42 H 6.373596 3.227732 2.152703 12.894020 3.924773 43 H 3.356631 7.350114 8.731313 7.731071 5.807641 44 H 7.161667 2.101098 2.150310 11.999274 4.923988 45 H 4.091002 8.429962 10.129655 5.633763 7.125674 46 H 2.471779 5.645200 7.815884 5.650268 4.742749 47 H 5.836451 9.800427 11.667052 3.491822 8.899247 48 H 4.855989 7.557925 9.746160 3.492574 7.152595 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167457 3.088195 1.393861 3.839497 4.492046 17 C 3.566396 3.638960 1.394844 3.627526 4.912192 18 C 3.672707 4.410202 5.889778 4.293176 2.217647 19 C 4.448054 4.387811 2.448925 4.862395 5.831683 20 C 4.744013 4.798505 2.438489 4.688921 6.168101 21 C 4.829585 2.528447 3.456219 6.032824 5.413418 22 C 3.915481 4.550157 6.181600 4.770561 2.436343 23 C 5.075363 5.073680 2.792551 5.194213 6.529100 24 C 4.940782 5.521595 7.020512 5.352431 3.585841 25 C 5.612393 3.475025 4.082592 6.531207 6.171633 26 C 6.159980 6.701189 8.326039 6.588379 4.722534 27 C 5.225215 5.707807 7.007965 5.441372 4.126024 28 C 7.353711 7.814521 9.423602 7.673778 5.972427 29 C 6.586576 6.977987 8.276339 6.709217 5.510733 30 C 7.537883 7.935866 9.402860 7.727167 6.302620 31 C 8.918586 9.259397 10.704543 9.041159 7.719751 32 H 1.093397 2.820920 2.634703 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624188 34 H 2.746185 1.089004 2.863492 4.224627 3.071150 35 H 2.167379 4.190735 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780129 3.754693 39 H 3.753468 3.880682 2.130288 3.631874 4.938107 40 H 5.161220 5.067868 3.424289 5.643446 6.474513 41 H 5.624897 5.706657 3.422489 5.391199 7.023715 42 H 4.987569 2.864246 3.752455 6.271976 5.568181 43 H 4.950374 5.420823 7.181148 5.813849 3.495997 44 H 6.467616 4.458131 4.880599 7.254555 7.021233 45 H 6.338687 6.919260 8.607017 6.861781 4.846120 46 H 4.581837 5.060472 6.146654 4.726459 3.725669 47 H 8.289201 8.740410 10.414997 8.629813 6.866148 48 H 7.053621 7.377393 8.512026 7.063600 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510824 4.147650 6.837629 4.230604 4.780741 22 C 6.655099 7.280236 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634958 1.385979 1.384979 24 C 7.899979 7.769317 1.475714 9.253537 9.142172 25 C 4.683051 4.173630 7.310925 5.294677 4.836376 26 C 9.123622 9.133867 2.510062 10.488927 10.501124 27 C 8.072789 7.528453 2.483908 9.379337 8.906633 28 C 10.312726 10.122473 3.780505 11.670744 11.502617 29 C 9.391462 8.693899 3.763538 10.679803 10.060446 30 C 10.434110 9.927455 4.269714 11.758908 11.304749 31 C 11.781785 11.146799 5.704917 13.091575 12.513640 32 H 2.751930 3.850048 4.310124 3.981667 4.820219 33 H 4.138133 4.472476 3.618178 5.461287 5.724488 34 H 2.923809 4.160702 4.696628 4.203030 5.158408 35 H 4.565795 3.833892 4.109527 5.587743 4.990376 36 H 3.377833 3.005272 5.356390 4.164637 3.854501 37 H 4.558878 4.630804 4.321853 5.527151 5.584724 38 H 3.997525 2.873332 4.912432 5.045684 4.187602 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411913 4.633993 7.088818 4.058812 5.147533 43 H 7.572318 8.317316 2.212293 8.917385 9.574534 44 H 5.567541 4.712705 8.037159 6.062611 5.266645 45 H 9.261734 9.535065 2.740363 10.627618 10.875141 46 H 7.295606 6.557486 2.672965 8.560008 7.927325 47 H 11.252221 11.157560 4.654904 12.617888 12.535417 48 H 9.716682 8.764537 4.630725 10.951190 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793603 8.843799 0.000000 24 C 7.841145 2.537994 9.783002 0.000000 25 C 2.091132 7.715553 5.337629 8.014532 0.000000 26 C 8.966715 3.031831 11.090277 1.400496 9.217607 27 C 7.909709 3.763460 9.720918 1.400251 7.721245 28 C 9.996836 4.411924 12.188686 2.421671 10.036209 29 C 9.057190 4.946490 10.951189 2.421944 8.676097 30 C 10.038568 5.208144 12.127063 2.794187 9.791636 31 C 11.270388 6.619396 13.398726 4.229412 10.871974 32 H 4.832632 4.221261 4.845967 5.693921 5.970425 33 H 3.239210 3.840986 6.110759 4.615226 3.884415 34 H 2.644660 4.517353 5.147150 5.954870 4.136157 35 H 6.343084 4.880195 5.736290 4.917810 6.513312 36 H 6.020101 5.791850 4.338276 6.412944 6.495575 37 H 6.910558 4.657289 5.956010 5.393506 7.551896 38 H 3.705130 5.655937 5.087989 5.587569 3.185208 39 H 4.597523 7.261053 3.369265 7.389150 4.185238 40 H 4.720482 8.515664 2.161347 9.973194 6.024619 41 H 5.585718 9.420156 2.144185 9.811624 5.310976 42 H 1.080328 6.933983 4.875596 8.211518 3.150495 43 H 7.625569 1.079879 9.813998 2.942754 8.520068 44 H 3.135364 8.552919 5.900872 8.604924 1.080400 45 H 9.182642 2.744859 11.344056 2.162149 9.658307 46 H 7.219990 4.025243 8.806459 2.146489 6.912450 47 H 10.897026 5.075216 13.184309 3.404368 10.998756 48 H 9.324501 5.884778 11.092364 3.404938 8.705405 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755557 4.825429 6.829808 6.063819 6.962693 34 H 7.021082 6.359830 8.228130 7.669774 8.514601 35 H 6.211737 4.761050 7.162929 5.941581 7.047781 36 H 7.669644 6.422042 8.738486 7.660634 8.735780 37 H 6.492812 5.654207 7.607134 6.900846 7.786323 38 H 6.947023 5.176132 7.788333 6.252197 7.487614 39 H 8.782177 6.970312 9.663042 8.043105 9.335712 40 H 11.150584 10.206550 12.381129 11.534267 12.557973 41 H 11.193360 9.448701 12.122118 10.523912 11.818882 42 H 9.268768 8.446153 10.381126 9.651295 10.555599 43 H 2.929749 4.299357 4.258229 5.300111 5.283169 44 H 9.811714 8.161124 10.523017 8.996836 10.151577 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276969 3.312126 0.000000 34 H 9.878842 2.593861 1.778320 0.000000 35 H 8.297129 3.058463 4.282400 4.730457 0.000000 36 H 10.023429 2.492837 4.743555 4.531045 1.775912 37 H 9.105236 2.474573 4.897821 4.856648 1.774434 38 H 8.654483 4.034882 2.571810 3.478963 3.480641 39 H 10.486100 4.305572 4.508525 4.617697 3.518815 40 H 13.917345 4.512081 6.141394 4.678336 6.463617 41 H 12.964229 5.796018 6.571731 6.158335 5.545982 42 H 11.835687 4.756165 3.632461 2.540782 6.741890 43 H 6.623139 5.156666 4.671482 5.291635 5.938296 44 H 11.136706 6.907495 4.774629 5.187816 7.120299 45 H 4.583693 6.828603 6.010732 7.074234 6.644194 46 H 4.597578 5.588900 4.280243 5.824807 3.959099 47 H 2.675653 8.947843 7.744586 9.086283 8.163128 48 H 2.675796 8.059320 6.514427 8.172830 6.186760 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149893 4.689424 2.394779 0.000000 40 H 4.973066 6.181348 6.023025 4.948314 0.000000 41 H 4.518772 6.285531 4.734762 2.494155 4.297952 42 H 6.246232 7.042837 4.522377 5.255228 4.317003 43 H 6.830497 5.623960 6.644419 8.318926 9.355299 44 H 7.183232 8.308083 3.709121 4.560052 6.823430 45 H 7.949839 6.655678 7.499254 9.293989 11.201524 46 H 5.630086 5.099264 4.217443 5.943335 9.439514 47 H 9.706605 8.493286 8.834672 10.723933 13.291028 48 H 7.930795 7.348367 6.307410 8.008314 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043175 0.000000 43 H 10.463364 7.604948 0.000000 44 H 5.541733 4.166382 9.360415 0.000000 45 H 11.636936 9.362762 2.295586 10.334124 0.000000 46 H 8.425461 7.825671 4.765781 7.322310 4.294798 47 H 13.175191 11.234725 4.715165 11.495786 2.454999 48 H 10.459443 10.012216 6.316043 8.902921 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272841993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851640995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. 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 3.66D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000510 -0.000003376 -0.000002257 2 9 0.000000354 -0.000002201 -0.000000402 3 9 -0.000000317 0.000001920 0.000000418 4 8 -0.000000241 0.000001608 0.000000609 5 7 0.000000242 -0.000000903 0.000003065 6 7 0.000000082 -0.000000399 -0.000001560 7 7 -0.000000056 0.000000517 0.000004070 8 7 0.000000221 -0.000000713 0.000005471 9 7 -0.000000366 0.000001880 -0.000000492 10 6 -0.000000055 0.000000183 0.000000205 11 6 0.000000051 -0.000000407 -0.000001732 12 6 0.000000238 -0.000001230 0.000001472 13 6 -0.000000114 0.000000659 0.000000166 14 6 -0.000000259 0.000001118 -0.000003002 15 6 0.000000126 -0.000001174 -0.000001754 16 6 0.000000098 -0.000000556 -0.000000009 17 6 -0.000000368 0.000002328 0.000000584 18 6 0.000000221 -0.000001494 -0.000001725 19 6 0.000000059 -0.000000161 0.000000033 20 6 -0.000000468 0.000002766 0.000000627 21 6 0.000000420 -0.000001629 0.000004094 22 6 0.000000514 -0.000003131 -0.000002122 23 6 -0.000000258 0.000001543 0.000000314 24 6 0.000000099 -0.000000763 -0.000001477 25 6 0.000000020 0.000000569 0.000005405 26 6 0.000000252 -0.000001728 -0.000001963 27 6 -0.000000162 0.000000909 -0.000000785 28 6 0.000000133 -0.000001073 -0.000001633 29 6 -0.000000368 0.000001574 -0.000000532 30 6 -0.000000168 0.000000599 -0.000000953 31 6 -0.000000116 0.000001348 -0.000000761 32 1 0.000000190 -0.000001349 -0.000002120 33 1 0.000000265 -0.000001439 0.000001574 34 1 0.000000446 -0.000002498 0.000001039 35 1 -0.000000405 0.000002114 -0.000002653 36 1 -0.000000345 0.000001692 -0.000002973 37 1 -0.000000202 0.000000685 -0.000004317 38 1 -0.000000272 0.000001759 0.000001851 39 1 -0.000000558 0.000003266 0.000000750 40 1 0.000000182 -0.000001145 -0.000000205 41 1 -0.000000679 0.000004080 0.000000887 42 1 0.000000528 -0.000002783 0.000003645 43 1 0.000000694 -0.000004240 -0.000002241 44 1 -0.000000149 0.000001585 0.000006367 45 1 0.000000459 -0.000003009 -0.000002521 46 1 -0.000000271 0.000001623 -0.000000420 47 1 0.000000273 -0.000001793 -0.000002062 48 1 -0.000000481 0.000002869 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.18D-11 DEPred=-7.50D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.76110562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79352 0.20648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.243735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702616 2.596027 2 9 0 -3.549742 -0.996940 1.767322 3 9 0 -6.992065 -0.956243 -1.398043 4 8 0 -0.814856 0.235612 -1.266420 5 7 0 -2.118004 2.018920 0.700424 6 7 0 1.555448 -1.053179 0.250006 7 7 0 -1.848176 2.725561 -0.421913 8 7 0 -3.657568 3.572035 0.624003 9 7 0 8.632070 0.992238 -1.669902 10 6 0 -1.513919 -0.222733 -0.135136 11 6 0 -0.878887 -1.581456 0.288209 12 6 0 -1.366043 0.817227 1.003277 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818766 -2.562044 -0.887494 15 6 0 0.489170 -1.409248 0.897562 16 6 0 -3.943089 -0.804528 0.487826 17 6 0 -3.470891 -0.248754 -1.767167 18 6 0 2.658564 -0.984789 1.075104 19 6 0 -5.286273 -0.986595 0.208973 20 6 0 -4.810128 -0.420899 -2.100111 21 6 0 -3.202423 2.529626 1.300676 22 6 0 2.416981 -1.301261 2.383378 23 6 0 -5.695602 -0.786906 -1.100040 24 6 0 3.953521 -0.574081 0.498792 25 6 0 -2.798471 3.644449 -0.421772 26 6 0 5.151760 -0.726297 1.207625 27 6 0 3.989674 -0.017041 -0.785381 28 6 0 6.357024 -0.323094 0.655860 29 6 0 5.189580 0.387661 -1.348645 30 6 0 6.378889 0.237055 -0.626877 31 6 0 7.624972 0.654433 -1.203890 32 1 0 -1.530680 -1.998297 1.060820 33 1 0 -0.311727 1.081040 1.105879 34 1 0 -1.733458 0.429159 1.952139 35 1 0 -0.159696 -2.178700 -1.667192 36 1 0 -1.814749 -2.714474 -1.309968 37 1 0 -0.436466 -3.527453 -0.547872 38 1 0 -1.011853 1.182609 -1.366714 39 1 0 -2.757869 0.030855 -2.532847 40 1 0 -5.983275 -1.271834 0.986466 41 1 0 -5.164106 -0.275467 -3.113364 42 1 0 -3.611554 2.120401 2.212955 43 1 0 3.101840 -1.308129 3.218279 44 1 0 -2.866369 4.390515 -1.200258 45 1 0 5.152423 -1.174103 2.195110 46 1 0 3.063257 0.096639 -1.335596 47 1 0 7.280162 -0.445718 1.210627 48 1 0 5.209132 0.820634 -2.342302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754644 4.676620 0.000000 4 O 4.600375 4.266424 6.292516 0.000000 5 N 5.073535 3.504790 6.083719 2.957508 0.000000 6 N 2.560130 5.326197 8.705484 3.094975 4.809877 7 N 5.960925 4.641669 6.400634 2.825028 1.353436 8 N 7.158792 4.711087 5.976023 4.773513 2.188211 9 N 9.348244 12.812801 15.747511 9.485763 11.056066 10 C 3.851187 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108520 6.372228 2.392219 3.829887 12 C 3.662976 2.939984 6.368960 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920983 4.117745 6.399131 2.823204 5.019435 15 C 1.745161 4.152022 7.838616 3.014775 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368678 17 C 6.250859 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246789 9.962526 4.363114 5.654931 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587292 21 C 5.942293 3.574221 5.813412 4.189625 1.340555 22 C 1.715644 6.006157 10.146346 5.111534 5.867028 23 C 7.497147 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621479 11.115300 5.148689 6.605129 25 C 7.097825 5.186428 6.301247 4.033401 2.089188 26 C 4.705953 8.723683 12.422354 6.530443 7.787357 27 C 4.968843 8.019931 11.038843 4.835157 6.607305 28 C 6.079920 9.991668 13.521006 7.446018 8.792788 29 C 6.287150 9.380944 12.255652 6.006923 7.762761 30 C 6.759634 10.287499 13.446229 7.222117 8.782593 31 C 8.190716 11.680298 14.706793 8.450445 10.020669 32 H 2.775466 2.361879 6.079360 3.304361 4.075889 33 H 3.335170 3.903876 7.419371 2.568208 2.075246 34 H 3.345017 2.316636 6.387175 3.352672 2.059612 35 H 4.387738 4.968386 6.946086 2.533527 5.201979 36 H 4.787812 3.928083 5.468431 3.115235 5.151568 37 H 3.827764 4.632074 7.092940 3.849695 5.928580 38 H 5.213096 4.584049 6.351269 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328317 3.849139 40 H 6.948559 2.570483 2.608283 5.836133 5.084408 41 H 8.352197 5.191126 2.597541 4.752723 5.393322 42 H 5.821943 3.149639 5.825195 4.845617 2.128084 43 H 2.452566 6.815106 11.105007 6.151112 6.682486 44 H 8.044073 6.188554 6.756354 4.634253 3.130033 45 H 4.439709 8.714475 12.666760 7.041158 8.080135 46 H 4.897777 7.386188 10.110488 3.881219 5.889483 47 H 6.780733 10.858203 14.517653 8.492896 9.729350 48 H 7.108160 9.844311 12.366007 6.147211 8.023776 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979113 2.254852 0.000000 9 N 7.612382 10.695674 12.765287 0.000000 10 C 3.202966 2.981007 4.424001 10.333091 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549781 2.430094 3.603318 10.350787 1.548989 13 C 4.651898 3.361869 4.203081 11.779298 1.536036 14 C 3.034382 5.406960 6.926063 10.127358 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546890 16 C 5.509292 4.204499 4.387980 12.884828 2.574380 17 C 5.475415 3.645472 4.511206 12.166806 2.548321 18 C 1.379249 6.026480 7.801388 6.864872 4.410785 19 C 6.842168 5.098885 4.858605 14.183308 3.864265 20 C 6.814938 4.635700 4.969176 13.523118 3.842576 21 C 6.047953 2.199929 1.323503 12.298094 3.533847 22 C 2.314100 6.502039 7.984019 7.766373 4.791463 23 C 7.380464 5.253567 5.111387 14.448954 4.328487 24 C 2.458086 6.737583 8.668024 5.389379 5.515271 25 C 6.440156 1.321899 1.355336 11.800395 4.085012 26 C 3.735953 7.973069 9.819396 4.831778 6.818201 27 C 2.840962 6.460222 8.564353 4.832479 5.545690 28 C 4.873692 8.819365 10.745469 3.509287 7.911226 29 C 4.223578 7.473594 9.607476 3.509909 6.839743 30 C 5.069438 8.597631 10.649754 2.595193 7.921466 31 C 6.470616 9.728391 11.796156 1.159968 9.242889 32 H 3.327890 4.961264 5.978551 10.939910 2.140846 33 H 2.962052 2.720161 4.199037 9.365060 2.164534 34 H 3.988921 3.304957 3.917118 10.994563 2.197698 35 H 2.807876 5.334178 7.110249 9.346122 2.829651 36 H 4.068372 5.512144 6.830550 11.090775 2.771192 37 H 3.275113 6.411628 7.883624 10.194356 3.500348 38 H 3.768762 1.993184 4.083150 9.650565 1.934901 39 H 5.246342 3.541895 4.828573 11.462968 2.713068 40 H 7.577766 5.921296 5.385477 15.026331 4.725859 41 H 7.554436 5.219719 5.571430 13.929290 4.711315 42 H 6.373593 3.227732 2.152703 12.894017 3.924777 43 H 3.356631 7.350123 8.731315 7.731070 5.807643 44 H 7.161672 2.101098 2.150310 11.999290 4.923988 45 H 4.091000 8.429981 10.129666 5.633763 7.125677 46 H 2.471782 5.645194 7.815875 5.650268 4.742747 47 H 5.836450 9.800446 11.667064 3.491822 8.899251 48 H 4.855990 7.557925 9.746155 3.492574 7.152595 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839500 4.492047 17 C 3.566392 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410202 5.889779 4.293175 2.217647 19 C 4.448054 4.387811 2.448925 4.862396 5.831683 20 C 4.744009 4.798509 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456226 6.032828 5.413417 22 C 3.915481 4.550159 6.181600 4.770559 2.436343 23 C 5.075360 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521595 7.020513 5.352431 3.585841 25 C 5.612394 3.475025 4.082592 6.531209 6.171635 26 C 6.159978 6.701193 8.326041 6.588374 4.722533 27 C 5.225216 5.707803 7.007966 5.441376 4.126024 28 C 7.353711 7.814525 9.423605 7.673774 5.972426 29 C 6.586578 6.977984 8.276340 6.709220 5.510734 30 C 7.537883 7.935866 9.402862 7.727167 6.302620 31 C 8.918586 9.259398 10.704546 9.041158 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071148 35 H 2.167379 4.190735 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780128 3.754696 39 H 3.753462 3.880687 2.130288 3.631864 4.938104 40 H 5.161221 5.067868 3.424289 5.643450 6.474514 41 H 5.624892 5.706662 3.422490 5.391189 7.023711 42 H 4.987571 2.864245 3.752465 6.271981 5.568179 43 H 4.950375 5.420826 7.181149 5.813848 3.495998 44 H 6.467617 4.458131 4.880597 7.254556 7.021236 45 H 6.338684 6.919268 8.607019 6.861773 4.846118 46 H 4.581840 5.060462 6.146654 4.726468 3.725671 47 H 8.289200 8.740417 10.415000 8.629807 6.866147 48 H 7.053624 7.377387 8.512028 7.063606 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147666 6.837628 4.230610 4.780760 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899980 7.769318 1.475714 9.253538 9.142172 25 C 4.683046 4.173640 7.310931 5.294673 4.836387 26 C 9.123624 9.133868 2.510061 10.488927 10.501124 27 C 8.072790 7.528454 2.483908 9.379337 8.906634 28 C 10.312728 10.122475 3.780505 11.670746 11.502618 29 C 9.391463 8.693902 3.763538 10.679805 10.060448 30 C 10.434111 9.927458 4.269714 11.758909 11.304751 31 C 11.781787 11.146802 5.704917 13.091577 12.513643 32 H 2.751931 3.850043 4.310124 3.981666 4.820213 33 H 4.138133 4.472478 3.618180 5.461287 5.724491 34 H 2.923810 4.160706 4.696626 4.203032 5.158413 35 H 4.565799 3.833888 4.109526 5.587746 4.990371 36 H 3.377838 3.005263 5.356390 4.164639 3.854491 37 H 4.558881 4.630797 4.321852 5.527151 5.584715 38 H 3.997522 2.873331 4.912439 5.045681 4.187601 39 H 3.350684 1.082981 6.586850 3.865955 2.145485 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411919 4.634011 7.088814 4.058824 5.147555 43 H 7.572319 8.317316 2.212293 8.917385 9.574533 44 H 5.567533 4.712712 8.037167 6.062605 5.266654 45 H 9.261736 9.535064 2.740363 10.627618 10.875140 46 H 7.295606 6.557487 2.672965 8.560008 7.927327 47 H 11.252224 11.157561 4.654904 12.617889 12.535418 48 H 9.716683 8.764540 4.630725 10.951192 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793617 8.843798 0.000000 24 C 7.841145 2.537993 9.783002 0.000000 25 C 2.091132 7.715559 5.337633 8.014539 0.000000 26 C 8.966720 3.031831 11.090277 1.400496 9.217621 27 C 7.909703 3.763459 9.720919 1.400251 7.721246 28 C 9.996841 4.411924 12.188687 2.421671 10.036223 29 C 9.057186 4.946489 10.951191 2.421943 8.676100 30 C 10.038569 5.208144 12.127064 2.794186 9.791646 31 C 11.270389 6.619396 13.398729 4.229412 10.871985 32 H 4.832633 4.221261 4.845963 5.693921 5.970424 33 H 3.239208 3.840991 6.110761 4.615227 3.884415 34 H 2.644659 4.517352 5.147154 5.954867 4.136157 35 H 6.343088 4.880193 5.736288 4.917809 6.513315 36 H 6.020106 5.791849 4.338271 6.412943 6.495575 37 H 6.910561 4.657287 5.956005 5.393506 7.551897 38 H 3.705134 5.655944 5.087987 5.587577 3.185212 39 H 4.597541 7.261052 3.369265 7.389150 4.185253 40 H 4.720484 8.515664 2.161347 9.973195 6.024612 41 H 5.585740 9.420154 2.144185 9.811624 5.310992 42 H 1.080328 6.933978 4.875616 8.211514 3.150495 43 H 7.625569 1.079879 9.813997 2.942753 8.520075 44 H 3.135364 8.552927 5.900873 8.604934 1.080400 45 H 9.182650 2.744860 11.344055 2.162149 9.658324 46 H 7.219979 4.025241 8.806461 2.146489 6.912444 47 H 10.897034 5.075216 13.184310 3.404368 10.998774 48 H 9.324494 5.884776 11.092367 3.404938 8.705405 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148833 8.073796 7.527297 8.390852 33 H 5.755564 4.825423 6.829814 6.063814 6.962693 34 H 7.021084 6.359824 8.228130 7.669768 8.514599 35 H 6.211732 4.761054 7.162924 5.941585 7.047781 36 H 7.669640 6.422046 8.738482 7.660637 8.735779 37 H 6.492805 5.654213 7.607128 6.900851 7.786323 38 H 6.947033 5.176136 7.788344 6.252202 7.487623 39 H 8.782178 6.970314 9.663044 8.043108 9.335715 40 H 11.150585 10.206550 12.381131 11.534268 12.557974 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268768 8.446144 10.381126 9.651287 10.555595 43 H 2.929749 4.299355 4.258228 5.300109 5.283168 44 H 9.811731 8.161128 10.523035 8.996842 10.151591 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276969 3.312128 0.000000 34 H 9.878840 2.593861 1.778320 0.000000 35 H 8.297129 3.058463 4.282399 4.730456 0.000000 36 H 10.023429 2.492838 4.743555 4.531046 1.775912 37 H 9.105236 2.474573 4.897822 4.856647 1.774434 38 H 8.654492 4.034882 2.571811 3.478963 3.480641 39 H 10.486103 4.305566 4.508528 4.617701 3.518806 40 H 13.917347 4.512082 6.141395 4.678338 6.463620 41 H 12.964232 5.796011 6.571735 6.158341 5.545974 42 H 11.835684 4.756167 3.632457 2.540781 6.741894 43 H 6.623137 5.156666 4.671488 5.291634 5.938295 44 H 11.136721 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828600 6.010743 7.074238 6.644186 46 H 4.597578 5.588902 4.280230 5.824796 3.959110 47 H 2.675653 8.947842 7.744594 9.086286 8.163121 48 H 2.675797 8.059322 6.514419 8.172823 6.186767 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815212 0.000000 39 H 3.149879 4.689413 2.394781 0.000000 40 H 4.973070 6.181351 6.023022 4.948314 0.000000 41 H 4.518759 6.285519 4.734763 2.494155 4.297952 42 H 6.246239 7.042841 4.522381 5.255247 4.317012 43 H 6.830496 5.623958 6.644427 8.318926 9.355299 44 H 7.183231 8.308084 3.709124 4.560066 6.823420 45 H 7.949831 6.655666 7.499266 9.293989 11.201524 46 H 5.630094 5.099276 4.217443 5.943336 9.439515 47 H 9.706599 8.493277 8.834684 10.723935 13.291030 48 H 7.930801 7.348375 6.307412 8.008318 11.862929 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463363 7.604943 0.000000 44 H 5.541747 4.166382 9.360424 0.000000 45 H 11.636933 9.362765 2.295589 10.334144 0.000000 46 H 8.425463 7.825659 4.765778 7.322306 4.294798 47 H 13.175192 11.234727 4.715166 11.495808 2.454999 48 H 10.459447 10.012206 6.316041 8.902923 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627300 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 3103.0269384486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848183634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2383 721. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000533 -0.000003382 -0.000002232 2 9 0.000000370 -0.000002214 -0.000000374 3 9 -0.000000357 0.000001964 0.000000415 4 8 -0.000000231 0.000001628 0.000000578 5 7 0.000000159 -0.000000892 0.000003269 6 7 0.000000011 -0.000000385 -0.000001581 7 7 0.000000051 0.000000629 0.000004035 8 7 0.000000259 -0.000000773 0.000005494 9 7 -0.000000278 0.000001903 -0.000000521 10 6 -0.000000067 0.000000198 0.000000176 11 6 0.000000005 -0.000000343 -0.000001731 12 6 0.000000285 -0.000001335 0.000001424 13 6 -0.000000115 0.000000619 0.000000259 14 6 -0.000000243 0.000001140 -0.000002979 15 6 0.000000217 -0.000001229 -0.000001821 16 6 0.000000137 -0.000000562 -0.000000089 17 6 -0.000000401 0.000002318 0.000000526 18 6 0.000000206 -0.000001498 -0.000001752 19 6 -0.000000029 -0.000000186 -0.000000045 20 6 -0.000000460 0.000002812 0.000000632 21 6 0.000000325 -0.000001655 0.000003992 22 6 0.000000475 -0.000003141 -0.000002045 23 6 -0.000000209 0.000001491 0.000000402 24 6 0.000000084 -0.000000777 -0.000001514 25 6 -0.000000036 0.000000601 0.000005372 26 6 0.000000288 -0.000001681 -0.000001937 27 6 -0.000000150 0.000000843 -0.000000781 28 6 0.000000146 -0.000000955 -0.000001831 29 6 -0.000000126 0.000001534 -0.000000466 30 6 -0.000000037 0.000000625 -0.000000994 31 6 -0.000000486 0.000001254 -0.000000617 32 1 0.000000195 -0.000001377 -0.000002100 33 1 0.000000297 -0.000001458 0.000001565 34 1 0.000000443 -0.000002490 0.000001054 35 1 -0.000000415 0.000002107 -0.000002640 36 1 -0.000000341 0.000001691 -0.000002962 37 1 -0.000000193 0.000000680 -0.000004314 38 1 -0.000000259 0.000001731 0.000001856 39 1 -0.000000539 0.000003321 0.000000779 40 1 0.000000205 -0.000001151 -0.000000205 41 1 -0.000000683 0.000004114 0.000000902 42 1 0.000000538 -0.000002782 0.000003593 43 1 0.000000669 -0.000004219 -0.000002235 44 1 -0.000000142 0.000001588 0.000006378 45 1 0.000000453 -0.000002951 -0.000002495 46 1 -0.000000300 0.000001577 -0.000000445 47 1 0.000000236 -0.000001738 -0.000002036 48 1 -0.000000491 0.000002804 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001754 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 0.000000058 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -6.82D-12 DEPred=-7.24D-12 R= 9.42D-01 Trust test= 9.42D-01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.19569894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64656 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00001 0.00001 -2.84254 D6 -0.75684 -0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00001 0.00001 1.35652 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D13 1.97290 -0.00000 0.00000 -0.00001 -0.00001 1.97289 D14 -2.22411 -0.00000 0.00000 -0.00001 -0.00001 -2.22412 D15 -0.16081 -0.00000 0.00000 -0.00001 -0.00001 -0.16082 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 0.00000 0.00000 -0.00000 -0.00000 -3.02891 D19 0.11912 -0.00000 0.00000 0.00000 0.00000 0.11912 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 -0.00001 -0.00001 -0.92017 D31 1.25127 -0.00000 0.00000 -0.00001 -0.00001 1.25126 D32 -2.98623 -0.00000 0.00000 -0.00001 -0.00001 -2.98624 D33 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D34 -0.81951 -0.00000 0.00000 -0.00001 -0.00001 -0.81951 D35 1.22618 -0.00000 0.00000 -0.00001 -0.00001 1.22618 D36 1.17584 0.00000 0.00000 -0.00001 -0.00001 1.17584 D37 -2.93592 0.00000 0.00000 -0.00001 -0.00001 -2.93592 D38 -0.89023 -0.00000 0.00000 -0.00001 -0.00001 -0.89023 D39 1.23060 0.00000 0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 -0.00000 -0.00000 -2.99784 D43 1.20121 -0.00000 0.00000 -0.00000 -0.00000 1.20121 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97184 0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 0.00000 0.00000 -0.00000 -0.00000 1.20419 D48 -3.07064 -0.00000 0.00000 -0.00001 -0.00001 -3.07065 D49 0.06470 -0.00000 0.00000 -0.00001 -0.00001 0.06469 D50 1.14976 -0.00000 0.00000 -0.00001 -0.00001 1.14975 D51 -1.99808 -0.00000 0.00000 -0.00001 -0.00001 -1.99809 D52 -0.96892 0.00000 0.00000 -0.00001 -0.00001 -0.96893 D53 2.16642 -0.00000 0.00000 -0.00001 -0.00001 2.16641 D54 1.11855 -0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98377 -0.00000 0.00000 -0.00001 -0.00001 -0.98378 D56 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07159 D57 -1.07227 0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 -0.00000 -3.12404 D61 1.05684 -0.00000 0.00000 -0.00000 -0.00000 1.05683 D62 -1.03097 -0.00000 0.00000 -0.00000 -0.00000 -1.03098 D63 1.93014 -0.00000 0.00000 -0.00001 -0.00001 1.93013 D64 -1.22183 -0.00000 0.00000 -0.00001 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-3.14080 D83 3.13448 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00000 -0.00000 -3.12331 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92654 -0.00000 0.00000 -0.00007 -0.00007 -2.92661 D90 0.21670 -0.00000 0.00000 -0.00007 -0.00007 0.21663 D91 0.22978 -0.00000 0.00000 -0.00007 -0.00007 0.22971 D92 -2.91017 -0.00000 0.00000 -0.00007 -0.00007 -2.91024 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11907 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12343 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.742509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702608 2.596026 2 9 0 -3.549747 -0.996977 1.767308 3 9 0 -6.992060 -0.956232 -1.398068 4 8 0 -0.814852 0.235629 -1.266404 5 7 0 -2.118012 2.018914 0.700451 6 7 0 1.555450 -1.053181 0.250003 7 7 0 -1.848171 2.725571 -0.421872 8 7 0 -3.657579 3.572027 0.624031 9 7 0 8.632073 0.992206 -1.669927 10 6 0 -1.513920 -0.222729 -0.135129 11 6 0 -0.878886 -1.581455 0.288206 12 6 0 -1.366053 0.817218 1.003296 13 6 0 -2.998718 -0.432967 -0.467666 14 6 0 -0.818763 -2.562034 -0.887505 15 6 0 0.489171 -1.409248 0.897559 16 6 0 -3.943090 -0.804545 0.487814 17 6 0 -3.470886 -0.248728 -1.767168 18 6 0 2.658565 -0.984785 1.075103 19 6 0 -5.286273 -0.986611 0.208952 20 6 0 -4.810121 -0.420869 -2.100119 21 6 0 -3.202442 2.529608 1.300695 22 6 0 2.416979 -1.301250 2.383378 23 6 0 -5.695598 -0.786898 -1.100057 24 6 0 3.953523 -0.574082 0.498788 25 6 0 -2.798469 3.644457 -0.421732 26 6 0 5.151753 -0.726214 1.207654 27 6 0 3.989687 -0.017131 -0.785424 28 6 0 6.357017 -0.323019 0.655884 29 6 0 5.189592 0.387563 -1.348693 30 6 0 6.378891 0.237039 -0.626892 31 6 0 7.624974 0.654409 -1.203912 32 1 0 -1.530677 -1.998304 1.060813 33 1 0 -0.311738 1.081031 1.105908 34 1 0 -1.733473 0.429140 1.952152 35 1 0 -0.159697 -2.178680 -1.667203 36 1 0 -1.814746 -2.714466 -1.309977 37 1 0 -0.436456 -3.527443 -0.547891 38 1 0 -1.011845 1.182629 -1.366686 39 1 0 -2.757863 0.030899 -2.532840 40 1 0 -5.983276 -1.271865 0.986439 41 1 0 -5.164097 -0.275418 -3.113370 42 1 0 -3.611585 2.120368 2.212962 43 1 0 3.101835 -1.308117 3.218281 44 1 0 -2.866358 4.390535 -1.200207 45 1 0 5.152410 -1.173945 2.195173 46 1 0 3.063277 0.096487 -1.335664 47 1 0 7.280146 -0.445578 1.210679 48 1 0 5.209152 0.820466 -2.342380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754649 4.676621 0.000000 4 O 4.600363 4.266424 6.292517 0.000000 5 N 5.073518 3.504803 6.083718 2.957507 0.000000 6 N 2.560130 5.326201 8.705485 3.094973 4.809885 7 N 5.960903 4.641685 6.400643 2.825030 1.353436 8 N 7.158778 4.711105 5.976017 4.773509 2.188211 9 N 9.348248 12.812813 15.747504 9.485760 11.056092 10 C 3.851179 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108514 6.372231 2.392218 3.829887 12 C 3.662960 2.939990 6.368958 2.406991 1.449562 13 C 5.014514 2.369989 4.133550 2.419561 2.855147 14 C 3.920989 4.117731 6.399131 2.823207 5.019435 15 C 1.745161 4.152022 7.838619 3.014770 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368685 17 C 6.250858 3.613670 3.610466 2.745884 3.614085 18 C 2.534431 6.246794 9.962528 4.363106 5.654932 19 C 6.542099 2.333260 2.343747 4.864581 4.394613 20 C 7.399414 4.108215 2.353794 4.133793 4.587285 21 C 5.942282 3.574235 5.813399 4.189620 1.340555 22 C 1.715644 6.006159 10.146349 5.111521 5.867016 23 C 7.497150 3.587561 1.341007 4.989480 4.890146 24 C 3.981742 7.621486 11.115300 5.148683 6.605137 25 C 7.097805 5.186447 6.301252 4.033399 2.089188 26 C 4.705954 8.723682 12.422355 6.530428 7.787327 27 C 4.968846 8.019950 11.038841 4.835166 6.607366 28 C 6.079922 9.991669 13.521004 7.446005 8.792767 29 C 6.287154 9.380963 12.255647 6.006930 7.762820 30 C 6.759637 10.287510 13.446225 7.222114 8.782613 31 C 8.190720 11.680309 14.706786 8.450441 10.020691 32 H 2.775467 2.361870 6.079368 3.304361 4.075887 33 H 3.335146 3.903879 7.419369 2.568208 2.075246 34 H 3.345006 2.316642 6.387172 3.352672 2.059613 35 H 4.387746 4.968372 6.946078 2.533527 5.201978 36 H 4.787816 3.928062 5.468430 3.115245 5.151570 37 H 3.827775 4.632061 7.092946 3.849696 5.928580 38 H 5.213077 4.584054 6.351274 0.972456 2.489184 39 H 6.457836 4.491646 4.493391 2.328318 3.849128 40 H 6.948562 2.570483 2.608283 5.836133 5.084416 41 H 8.352200 5.191126 2.597541 4.752723 5.393312 42 H 5.821938 3.149646 5.825171 4.845610 2.128084 43 H 2.452563 6.815107 11.105009 6.151098 6.682470 44 H 8.044052 6.188575 6.756366 4.634253 3.130034 45 H 4.439709 8.714467 12.666765 7.041139 8.080073 46 H 4.897782 7.386217 10.110486 3.881243 5.889589 47 H 6.780733 10.858198 14.517651 8.492879 9.729308 48 H 7.108164 9.844336 12.366000 6.147226 8.023866 6 7 8 9 10 6 N 0.000000 7 N 5.129817 0.000000 8 N 6.979120 2.254852 0.000000 9 N 7.612380 10.695687 12.765315 0.000000 10 C 3.202969 2.981010 4.423999 10.333095 0.000000 11 C 2.491290 4.471488 5.864494 10.045713 1.558402 12 C 3.549792 2.430093 3.603318 10.350810 1.548989 13 C 4.651899 3.361878 4.203080 11.779298 1.536036 14 C 3.034378 5.406964 6.926061 10.127344 2.553754 15 C 1.297330 4.929584 6.487176 8.869376 2.546890 16 C 5.509294 4.204514 4.387989 12.884832 2.574380 17 C 5.475415 3.645474 4.511192 12.166799 2.548321 18 C 1.379250 6.026471 7.801389 6.864873 4.410785 19 C 6.842170 5.098900 4.858612 14.183309 3.864265 20 C 6.814939 4.635704 4.969162 13.523108 3.842575 21 C 6.047963 2.199929 1.323503 12.298128 3.533844 22 C 2.314100 6.502017 7.984008 7.766378 4.791456 23 C 7.380465 5.253577 5.111383 14.448949 4.328487 24 C 2.458085 6.737580 8.668032 5.389380 5.515273 25 C 6.440158 1.321899 1.355337 11.800412 4.085013 26 C 3.735960 7.973024 9.819360 4.831777 6.818194 27 C 2.840953 6.460276 8.564420 4.832480 5.545705 28 C 4.873697 8.819329 10.745442 3.509287 7.911221 29 C 4.223572 7.473647 9.607543 3.509909 6.839757 30 C 5.069438 8.597638 10.649774 2.595193 7.921471 31 C 6.470615 9.728401 11.796181 1.159968 9.242893 32 H 3.327890 4.961265 5.978551 10.939908 2.140846 33 H 2.962064 2.720157 4.199038 9.365090 2.164534 34 H 3.988935 3.304957 3.917120 10.994592 2.197698 35 H 2.807874 5.334180 7.110244 9.346109 2.829650 36 H 4.068370 5.512155 6.830550 11.090763 2.771194 37 H 3.275103 6.411631 7.883623 10.194332 3.500348 38 H 3.768757 1.993185 4.083147 9.650563 1.934902 39 H 5.246343 3.541890 4.828552 11.462957 2.713068 40 H 7.577767 5.921312 5.385490 15.026335 4.725859 41 H 7.554436 5.219718 5.571408 13.929275 4.711314 42 H 6.373607 3.227731 2.152703 12.894058 3.924771 43 H 3.356631 7.350097 8.731301 7.731080 5.807635 44 H 7.161671 2.101098 2.150310 11.999300 4.923991 45 H 4.091014 8.429905 10.129593 5.633761 7.125664 46 H 2.471765 5.645301 7.815990 5.650268 4.742776 47 H 5.836456 9.800387 11.667010 3.491822 8.899240 48 H 4.855979 7.558014 9.746261 3.492575 7.152616 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167456 3.088196 1.393861 3.839491 4.492048 17 C 3.566396 3.638960 1.394845 3.627526 4.912191 18 C 3.672708 4.410207 5.889779 4.293175 2.217648 19 C 4.448053 4.387813 2.448926 4.862388 5.831685 20 C 4.744014 4.798505 2.438489 4.688919 6.168101 21 C 4.829584 2.528448 3.456220 6.032823 5.413420 22 C 3.915480 4.550150 6.181597 4.770563 2.436343 23 C 5.075363 5.073681 2.792552 5.194209 6.529101 24 C 4.940781 5.521606 7.020513 5.352427 3.585841 25 C 5.612394 3.475025 4.082597 6.531210 6.171632 26 C 6.159986 6.701175 8.326036 6.588397 4.722538 27 C 5.225207 5.707855 7.007974 5.441336 4.126019 28 C 7.353716 7.814515 9.423600 7.673790 5.972430 29 C 6.586569 6.978033 8.276346 6.709183 5.510729 30 C 7.537881 7.935886 9.402863 7.727156 6.302620 31 C 8.918584 9.259419 10.704545 9.041145 7.719751 32 H 1.093397 2.820917 2.634705 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183622 2.624187 34 H 2.746184 1.089004 2.863493 4.224626 3.071153 35 H 2.167379 4.190736 3.542096 1.090530 2.755187 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726327 38 H 3.224361 2.424006 2.714048 3.780131 3.754688 39 H 3.753470 3.880682 2.130288 3.631878 4.938106 40 H 5.161219 5.067870 3.424289 5.643439 6.474515 41 H 5.624898 5.706656 3.422490 5.391198 7.023714 42 H 4.987567 2.864246 3.752451 6.271972 5.568184 43 H 4.950373 5.420815 7.181145 5.813852 3.495997 44 H 6.467618 4.458131 4.880606 7.254560 7.021231 45 H 6.338700 6.919225 8.607012 6.861822 4.846130 46 H 4.581822 5.060549 6.146669 4.726396 3.725661 47 H 8.289209 8.740390 10.414992 8.629837 6.866152 48 H 7.053609 7.377457 8.512037 7.063548 6.143863 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796356 0.000000 19 C 1.383854 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147649 6.837635 4.230608 4.780741 22 C 6.655100 7.280232 1.367515 8.010444 8.550310 23 C 2.364938 2.384115 8.634959 1.385979 1.384980 24 C 7.899983 7.769315 1.475714 9.253540 9.142169 25 C 4.683060 4.173635 7.310924 5.294688 4.836384 26 C 9.123622 9.133863 2.510063 10.488927 10.501121 27 C 8.072800 7.528453 2.483908 9.379344 8.906630 28 C 10.312726 10.122468 3.780506 11.670745 11.502613 29 C 9.391473 8.693898 3.763538 10.679810 10.060441 30 C 10.434115 9.927452 4.269715 11.758912 11.304744 31 C 11.781791 11.146794 5.704918 13.091578 12.513633 32 H 2.751931 3.850052 4.310125 3.981669 4.820222 33 H 4.138134 4.472476 3.618182 5.461288 5.724488 34 H 2.923811 4.160702 4.696636 4.203032 5.158408 35 H 4.565787 3.833886 4.109529 5.587733 4.990367 36 H 3.377824 3.005276 5.356390 4.164628 3.854501 37 H 4.558875 4.630807 4.321848 5.527148 5.584726 38 H 3.997528 2.873334 4.912426 5.045688 4.187605 39 H 3.350683 1.082981 6.586847 3.865955 2.145485 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411912 4.633988 7.088827 4.058811 5.147528 43 H 7.572319 8.317311 2.212294 8.917386 9.574531 44 H 5.567551 4.712713 8.037156 6.062624 5.266656 45 H 9.261731 9.535062 2.740366 10.627618 10.875141 46 H 7.295623 6.557489 2.672965 8.560019 7.927323 47 H 11.252219 11.157554 4.654905 12.617886 12.535412 48 H 9.716696 8.764536 4.630725 10.951199 10.098784 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793605 8.843799 0.000000 24 C 7.841159 2.537995 9.783002 0.000000 25 C 2.091132 7.715540 5.337639 8.014538 0.000000 26 C 8.966694 3.031828 11.090276 1.400497 9.217575 27 C 7.909771 3.763466 9.720919 1.400251 7.721305 28 C 9.996825 4.411924 12.188685 2.421672 10.036186 29 C 9.057254 4.946496 10.951189 2.421944 8.676159 30 C 10.038596 5.208148 12.127061 2.794188 9.791656 31 C 11.270420 6.619401 13.398723 4.229413 10.871999 32 H 4.832631 4.221262 4.845970 5.693921 5.970426 33 H 3.239210 3.840975 6.110760 4.615240 3.884413 34 H 2.644661 4.517351 5.147151 5.954884 4.136158 35 H 6.343082 4.880199 5.736280 4.917808 6.513313 36 H 6.020101 5.791852 4.338270 6.412941 6.495582 37 H 6.910558 4.657291 5.956009 5.393495 7.551898 38 H 3.705130 5.655923 5.087993 5.587567 3.185210 39 H 4.597519 7.261048 3.369264 7.389146 4.185239 40 H 4.720487 8.515667 2.161347 9.973198 6.024630 41 H 5.585716 9.420153 2.144186 9.811619 5.310982 42 H 1.080328 6.933981 4.875593 8.211535 3.150495 43 H 7.625561 1.079879 9.813997 2.942758 8.520051 44 H 3.135364 8.552903 5.900885 8.604927 1.080400 45 H 9.182589 2.744852 11.344057 2.162149 9.658244 46 H 7.220090 4.025251 8.806462 2.146489 6.912556 47 H 10.896994 5.075214 13.184306 3.404368 10.998710 48 H 9.324594 5.884785 11.092364 3.404938 8.705504 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426135 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804017 6.148826 8.073801 7.527290 8.390851 33 H 5.755538 4.825489 6.829800 6.063876 6.962718 34 H 7.021072 6.359877 8.228127 7.669820 8.514624 35 H 6.211760 4.761010 7.162944 5.941544 7.047771 36 H 7.669663 6.422010 8.738498 7.660603 8.735770 37 H 6.492834 5.654153 7.607146 6.900794 7.786303 38 H 6.947003 5.176158 7.788317 6.252222 7.487618 39 H 8.782172 6.970308 9.663035 8.043100 9.335706 40 H 11.150585 10.206559 12.381131 11.534276 12.557978 41 H 11.193356 9.448693 12.122112 10.523901 11.818873 42 H 9.268752 8.446215 10.381120 9.651358 10.555629 43 H 2.929743 4.299370 4.258228 5.300124 5.283178 44 H 9.811678 8.161183 10.522989 8.996898 10.151594 45 H 1.084277 3.402073 2.131799 3.872812 3.385142 46 H 3.392202 1.083470 3.871817 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872758 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276997 3.312122 0.000000 34 H 9.878867 2.593856 1.778320 0.000000 35 H 8.297117 3.058463 4.282403 4.730457 0.000000 36 H 10.023417 2.492836 4.743557 4.531042 1.775912 37 H 9.105213 2.474574 4.897820 4.856646 1.774433 38 H 8.654488 4.034882 2.571807 3.478962 3.480641 39 H 10.486092 4.305577 4.508524 4.617697 3.518812 40 H 13.917351 4.512082 6.141396 4.678338 6.463606 41 H 12.964218 5.796022 6.571731 6.158335 5.545974 42 H 11.835722 4.756162 3.632462 2.540783 6.741886 43 H 6.623148 5.156665 4.671470 5.291630 5.938302 44 H 11.136728 6.907497 4.774627 5.187817 7.120301 45 H 4.583692 6.828616 6.010685 7.074202 6.644240 46 H 4.597577 5.588889 4.280342 5.824878 3.959024 47 H 2.675654 8.947851 7.744560 9.086267 8.163156 48 H 2.675796 8.059310 6.514507 8.172893 6.186702 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979349 4.815213 0.000000 39 H 3.149903 4.689429 2.394781 0.000000 40 H 4.973054 6.181344 6.023028 4.948314 0.000000 41 H 4.518775 6.285534 4.734765 2.494154 4.297952 42 H 6.246226 7.042835 4.522376 5.255222 4.317004 43 H 6.830499 5.623963 6.644404 8.318920 9.355302 44 H 7.183243 8.308087 3.709123 4.560056 6.823443 45 H 7.949878 6.655733 7.499222 9.293986 11.201524 46 H 5.630030 5.099175 4.217498 5.943333 9.439528 47 H 9.706628 8.493315 8.834647 10.723926 13.291027 48 H 7.930747 7.348291 6.307451 8.008309 11.862939 41 42 43 44 45 41 H 0.000000 42 H 6.043169 0.000000 43 H 10.463360 7.604944 0.000000 44 H 5.541743 4.166383 9.360396 0.000000 45 H 11.636937 9.362714 2.295563 10.334055 0.000000 46 H 8.425452 7.825767 4.765797 7.322416 4.294798 47 H 13.175186 11.234698 4.715159 11.495734 2.454997 48 H 10.459430 10.012306 6.316059 8.903022 4.956842 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627299 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 3103.0268103027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846902244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1513 417. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000003343 -0.000002401 2 9 0.000000316 -0.000002206 -0.000000416 3 9 -0.000000250 0.000001911 0.000000454 4 8 -0.000000254 0.000001588 0.000000620 5 7 0.000000115 -0.000001034 0.000003086 6 7 0.000000150 -0.000000539 -0.000001508 7 7 0.000000122 0.000000498 0.000003777 8 7 0.000000117 -0.000001103 0.000005349 9 7 -0.000000497 0.000001908 -0.000000479 10 6 0.000000010 0.000000129 0.000000255 11 6 0.000000117 -0.000000539 -0.000001728 12 6 0.000000185 -0.000001155 0.000001427 13 6 -0.000000119 0.000000749 -0.000000217 14 6 -0.000000273 0.000001033 -0.000003163 15 6 0.000000086 -0.000001041 -0.000001528 16 6 -0.000000062 -0.000000596 0.000000226 17 6 -0.000000284 0.000002394 0.000000736 18 6 -0.000000103 -0.000001458 -0.000001861 19 6 0.000000238 -0.000000136 0.000000168 20 6 -0.000000556 0.000002710 0.000000671 21 6 0.000000518 -0.000001351 0.000004208 22 6 0.000000660 -0.000003134 -0.000001904 23 6 -0.000000307 0.000001607 0.000000122 24 6 0.000000320 -0.000000778 -0.000001360 25 6 0.000000011 0.000000713 0.000005765 26 6 0.000000401 -0.000001729 -0.000001952 27 6 -0.000000192 0.000001081 -0.000001084 28 6 -0.000000034 -0.000001158 -0.000001476 29 6 -0.000000383 0.000001514 -0.000000414 30 6 -0.000000183 0.000000730 -0.000001165 31 6 0.000000023 0.000001261 -0.000000727 32 1 0.000000267 -0.000001346 -0.000002120 33 1 0.000000267 -0.000001415 0.000001596 34 1 0.000000404 -0.000002465 0.000000999 35 1 -0.000000418 0.000002113 -0.000002607 36 1 -0.000000334 0.000001702 -0.000002966 37 1 -0.000000230 0.000000696 -0.000004322 38 1 -0.000000315 0.000001788 0.000001835 39 1 -0.000000520 0.000003240 0.000000749 40 1 0.000000157 -0.000001162 -0.000000212 41 1 -0.000000708 0.000004073 0.000000867 42 1 0.000000510 -0.000002685 0.000003635 43 1 0.000000752 -0.000004247 -0.000002293 44 1 -0.000000132 0.000001544 0.000006341 45 1 0.000000428 -0.000003047 -0.000002510 46 1 -0.000000258 0.000001598 -0.000000400 47 1 0.000000310 -0.000001795 -0.000002043 48 1 -0.000000495 0.000002886 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000074 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.77D-11 DEPred=-3.74D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.48545116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47739 0.52261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64656 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.965292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702608 2.596029 2 9 0 -3.549744 -0.996964 1.767314 3 9 0 -6.992063 -0.956234 -1.398056 4 8 0 -0.814854 0.235621 -1.266410 5 7 0 -2.118010 2.018916 0.700438 6 7 0 1.555450 -1.053180 0.250005 7 7 0 -1.848173 2.725566 -0.421891 8 7 0 -3.657579 3.572026 0.624012 9 7 0 8.632073 0.992220 -1.669916 10 6 0 -1.513920 -0.222731 -0.135131 11 6 0 -0.878886 -1.581456 0.288209 12 6 0 -1.366050 0.817223 1.003288 13 6 0 -2.998719 -0.432969 -0.467664 14 6 0 -0.818763 -2.562039 -0.887498 15 6 0 0.489171 -1.409247 0.897562 16 6 0 -3.943089 -0.804538 0.487820 17 6 0 -3.470888 -0.248738 -1.767166 18 6 0 2.658565 -0.984786 1.075104 19 6 0 -5.286272 -0.986604 0.208962 20 6 0 -4.810124 -0.420880 -2.100114 21 6 0 -3.202437 2.529614 1.300682 22 6 0 2.416981 -1.301252 2.383379 23 6 0 -5.695599 -0.786900 -1.100049 24 6 0 3.953523 -0.574082 0.498790 25 6 0 -2.798472 3.644451 -0.421754 26 6 0 5.151758 -0.726258 1.207638 27 6 0 3.989682 -0.017085 -0.785403 28 6 0 6.357022 -0.323059 0.655870 29 6 0 5.189587 0.387611 -1.348669 30 6 0 6.378891 0.237045 -0.626886 31 6 0 7.624974 0.654419 -1.203902 32 1 0 -1.530677 -1.998301 1.060818 33 1 0 -0.311734 1.081036 1.105897 34 1 0 -1.733468 0.429149 1.952146 35 1 0 -0.159695 -2.178690 -1.667196 36 1 0 -1.814747 -2.714469 -1.309972 37 1 0 -0.436461 -3.527448 -0.547880 38 1 0 -1.011848 1.182620 -1.366698 39 1 0 -2.757865 0.030882 -2.532842 40 1 0 -5.983276 -1.271852 0.986451 41 1 0 -5.164101 -0.275435 -3.113366 42 1 0 -3.611576 2.120381 2.212955 43 1 0 3.101839 -1.308118 3.218281 44 1 0 -2.866365 4.390523 -1.200234 45 1 0 5.152418 -1.174027 2.195140 46 1 0 3.063268 0.096564 -1.335630 47 1 0 7.280155 -0.445652 1.210651 48 1 0 5.209143 0.820550 -2.342341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754648 4.676621 0.000000 4 O 4.600367 4.266424 6.292516 0.000000 5 N 5.073525 3.504800 6.083715 2.957507 0.000000 6 N 2.560130 5.326199 8.705485 3.094974 4.809883 7 N 5.960911 4.641680 6.400636 2.825029 1.353436 8 N 7.158784 4.711097 5.976009 4.773509 2.188211 9 N 9.348246 12.812809 15.747507 9.485761 11.056082 10 C 3.851182 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108516 6.372231 2.392218 3.829888 12 C 3.662966 2.939988 6.368957 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920988 4.117735 6.399133 2.823206 5.019435 15 C 1.745161 4.152022 7.838618 3.014772 4.311445 16 C 5.233942 1.352351 3.588283 3.734316 3.368682 17 C 6.250859 3.613670 3.610466 2.745884 3.614085 18 C 2.534431 6.246792 9.962527 4.363109 5.654933 19 C 6.542098 2.333259 2.343746 4.864580 4.394609 20 C 7.399414 4.108215 2.353794 4.133793 4.587285 21 C 5.942287 3.574229 5.813397 4.189621 1.340555 22 C 1.715644 6.006159 10.146349 5.111526 5.867022 23 C 7.497150 3.587561 1.341007 4.989479 4.890144 24 C 3.981742 7.621483 11.115301 5.148686 6.605135 25 C 7.097813 5.186440 6.301243 4.033399 2.089188 26 C 4.705953 8.723684 12.422355 6.530435 7.787346 27 C 4.968844 8.019942 11.038843 4.835161 6.607338 28 C 6.079921 9.991670 13.521005 7.446011 8.792781 29 C 6.287152 9.380955 12.255650 6.006927 7.762794 30 C 6.759635 10.287506 13.446227 7.222116 8.782607 31 C 8.190718 11.680305 14.706790 8.450443 10.020684 32 H 2.775467 2.361873 6.079366 3.304361 4.075888 33 H 3.335156 3.903878 7.419369 2.568208 2.075246 34 H 3.345011 2.316640 6.387171 3.352672 2.059612 35 H 4.387742 4.968377 6.946084 2.533527 5.201979 36 H 4.787816 3.928069 5.468432 3.115239 5.151568 37 H 3.827772 4.632063 7.092944 3.849696 5.928580 38 H 5.213084 4.584052 6.351271 0.972456 2.489184 39 H 6.457836 4.491646 4.493391 2.328317 3.849129 40 H 6.948562 2.570483 2.608283 5.836133 5.084411 41 H 8.352200 5.191126 2.597541 4.752723 5.393313 42 H 5.821942 3.149643 5.825173 4.845612 2.128084 43 H 2.452565 6.815107 11.105010 6.151103 6.682478 44 H 8.044060 6.188567 6.756354 4.634251 3.130033 45 H 4.439709 8.714472 12.666764 7.041148 8.080107 46 H 4.897780 7.386204 10.110488 3.881231 5.889538 47 H 6.780733 10.858202 14.517653 8.492887 9.729333 48 H 7.108162 9.844325 12.366004 6.147219 8.023824 6 7 8 9 10 6 N 0.000000 7 N 5.129817 0.000000 8 N 6.979118 2.254852 0.000000 9 N 7.612381 10.695682 12.765307 0.000000 10 C 3.202968 2.981009 4.423998 10.333094 0.000000 11 C 2.491290 4.471487 5.864493 10.045715 1.558402 12 C 3.549789 2.430094 3.603318 10.350802 1.548989 13 C 4.651899 3.361874 4.203076 11.779299 1.536036 14 C 3.034379 5.406962 6.926059 10.127350 2.553754 15 C 1.297330 4.929586 6.487176 8.869376 2.546890 16 C 5.509293 4.204508 4.387982 12.884831 2.574380 17 C 5.475416 3.645470 4.511189 12.166802 2.548321 18 C 1.379250 6.026475 7.801391 6.864873 4.410785 19 C 6.842169 5.098893 4.858602 14.183309 3.864265 20 C 6.814939 4.635699 4.969157 13.523112 3.842576 21 C 6.047961 2.199929 1.323503 12.298116 3.533844 22 C 2.314100 6.502027 7.984015 7.766375 4.791459 23 C 7.380465 5.253571 5.111375 14.448951 4.328487 24 C 2.458086 6.737582 8.668032 5.389379 5.515273 25 C 6.440158 1.321899 1.355336 11.800407 4.085012 26 C 3.735956 7.973048 9.819383 4.831778 6.818198 27 C 2.840958 6.460250 8.564390 4.832479 5.545698 28 C 4.873694 8.819349 10.745462 3.509287 7.911224 29 C 4.223576 7.473622 9.607514 3.509909 6.839751 30 C 5.069438 8.597636 10.649769 2.595193 7.921470 31 C 6.470616 9.728398 11.796174 1.159968 9.242892 32 H 3.327890 4.961265 5.978549 10.939909 2.140846 33 H 2.962061 2.720158 4.199038 9.365079 2.164534 34 H 3.988931 3.304957 3.917119 10.994581 2.197698 35 H 2.807873 5.334180 7.110244 9.346114 2.829651 36 H 4.068370 5.512149 6.830545 11.090768 2.771192 37 H 3.275107 6.411629 7.883620 10.194344 3.500348 38 H 3.768760 1.993184 4.083146 9.650564 1.934902 39 H 5.246343 3.541889 4.828552 11.462962 2.713068 40 H 7.577767 5.921305 5.385479 15.026334 4.725859 41 H 7.554437 5.219715 5.571406 13.929282 4.711315 42 H 6.373604 3.227732 2.152703 12.894044 3.924773 43 H 3.356631 7.350108 8.731310 7.731074 5.807639 44 H 7.161672 2.101098 2.150310 11.999297 4.923988 45 H 4.091006 8.429944 10.129635 5.633763 7.125671 46 H 2.471774 5.645248 7.815934 5.650268 4.742763 47 H 5.836453 9.800418 11.667044 3.491822 8.899246 48 H 4.855985 7.557971 9.746211 3.492574 7.152607 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839495 4.492048 17 C 3.566396 3.638960 1.394844 3.627525 4.912191 18 C 3.672707 4.410206 5.889779 4.293174 2.217647 19 C 4.448054 4.387811 2.448925 4.862392 5.831685 20 C 4.744013 4.798505 2.438489 4.688919 6.168101 21 C 4.829584 2.528447 3.456219 6.032823 5.413419 22 C 3.915481 4.550155 6.181599 4.770562 2.436343 23 C 5.075363 5.073681 2.792551 5.194211 6.529100 24 C 4.940782 5.521603 7.020514 5.352428 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171633 26 C 6.159982 6.701187 8.326039 6.588385 4.722535 27 C 5.225212 5.707832 7.007971 5.441356 4.126022 28 C 7.353713 7.814524 9.423603 7.673781 5.972428 29 C 6.586574 6.978011 8.276344 6.709201 5.510732 30 C 7.537882 7.935880 9.402863 7.727161 6.302620 31 C 8.918585 9.259412 10.704546 9.041151 7.719751 32 H 1.093397 2.820919 2.634704 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183622 2.624188 34 H 2.746185 1.089004 2.863493 4.224627 3.071152 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245626 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424006 2.714046 3.780130 3.754691 39 H 3.753468 3.880682 2.130288 3.631874 4.938106 40 H 5.161220 5.067868 3.424289 5.643443 6.474515 41 H 5.624897 5.706657 3.422490 5.391197 7.023714 42 H 4.987568 2.864246 3.752454 6.271974 5.568183 43 H 4.950374 5.420821 7.181148 5.813851 3.495997 44 H 6.467616 4.458131 4.880599 7.254556 7.021232 45 H 6.338691 6.919249 8.607016 6.861796 4.846123 46 H 4.581832 5.060508 6.146662 4.726432 3.725667 47 H 8.289204 8.740407 10.414997 8.629821 6.866149 48 H 7.053617 7.377425 8.512033 7.063577 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796356 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147650 6.837634 4.230604 4.780741 22 C 6.655101 7.280234 1.367515 8.010444 8.550311 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899982 7.769317 1.475714 9.253540 9.142171 25 C 4.683052 4.173631 7.310928 5.294678 4.836378 26 C 9.123624 9.133866 2.510062 10.488928 10.501123 27 C 8.072796 7.528454 2.483908 9.379341 8.906632 28 C 10.312728 10.122472 3.780505 11.670746 11.502616 29 C 9.391469 8.693900 3.763538 10.679808 10.060445 30 C 10.434114 9.927455 4.269715 11.758911 11.304748 31 C 11.781790 11.146798 5.704917 13.091579 12.513638 32 H 2.751931 3.850050 4.310124 3.981669 4.820220 33 H 4.138133 4.472476 3.618183 5.461287 5.724488 34 H 2.923810 4.160703 4.696634 4.203031 5.158409 35 H 4.565792 3.833889 4.109526 5.587740 4.990372 36 H 3.377829 3.005272 5.356390 4.164633 3.854499 37 H 4.558877 4.630804 4.321851 5.527149 5.584723 38 H 3.997525 2.873332 4.912431 5.045685 4.187602 39 H 3.350683 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411912 4.633992 7.088825 4.058811 5.147532 43 H 7.572320 8.317314 2.212294 8.917387 9.574533 44 H 5.567542 4.712706 8.037161 6.062612 5.266647 45 H 9.261734 9.535063 2.740364 10.627619 10.875141 46 H 7.295615 6.557488 2.672965 8.560014 7.927326 47 H 11.252222 11.157558 4.654904 12.617889 12.535415 48 H 9.716691 8.764538 4.630725 10.951196 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793603 8.843800 0.000000 24 C 7.841156 2.537994 9.783003 0.000000 25 C 2.091132 7.715549 5.337631 8.014540 0.000000 26 C 8.966713 3.031829 11.090278 1.400497 9.217601 27 C 7.909741 3.763462 9.720920 1.400251 7.721277 28 C 9.996839 4.411923 12.188687 2.421671 10.036209 29 C 9.057224 4.946492 10.951190 2.421944 8.676132 30 C 10.038588 5.208146 12.127063 2.794187 9.791654 31 C 11.270410 6.619398 13.398726 4.229412 10.871995 32 H 4.832631 4.221262 4.845969 5.693921 5.970424 33 H 3.239210 3.840983 6.110760 4.615237 3.884414 34 H 2.644660 4.517353 5.147150 5.954879 4.136157 35 H 6.343083 4.880196 5.736286 4.917807 6.513313 36 H 6.020100 5.791851 4.338272 6.412941 6.495576 37 H 6.910558 4.657291 5.956008 5.393500 7.551896 38 H 3.705130 5.655932 5.087990 5.587571 3.185209 39 H 4.597522 7.261050 3.369264 7.389148 4.185239 40 H 4.720481 8.515667 2.161347 9.973197 6.024620 41 H 5.585718 9.420155 2.144185 9.811622 5.310977 42 H 1.080328 6.933983 4.875595 8.211530 3.150495 43 H 7.625567 1.079879 9.813998 2.942755 8.520062 44 H 3.135364 8.552914 5.900873 8.604932 1.080400 45 H 9.182626 2.744856 11.344056 2.162149 9.658287 46 H 7.220037 4.025246 8.806462 2.146489 6.912501 47 H 10.897021 5.075215 13.184309 3.404368 10.998746 48 H 9.324548 5.884780 11.092366 3.404938 8.705456 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804013 6.148830 8.073798 7.527294 8.390851 33 H 5.755555 4.825460 6.829811 6.063849 6.962710 34 H 7.021082 6.359854 8.228133 7.669798 8.514616 35 H 6.211744 4.761031 7.162932 5.941563 7.047774 36 H 7.669650 6.422027 8.738488 7.660619 8.735774 37 H 6.492819 5.654184 7.607137 6.900823 7.786313 38 H 6.947018 5.176147 7.788331 6.252212 7.487620 39 H 8.782175 6.970311 9.663039 8.043104 9.335710 40 H 11.150586 10.206556 12.381132 11.534273 12.557977 41 H 11.193358 9.448698 12.122115 10.523908 11.818878 42 H 9.268767 8.446184 10.381130 9.651328 10.555619 43 H 2.929746 4.299362 4.258228 5.300115 5.283172 44 H 9.811707 8.161156 10.523015 8.996872 10.151595 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276987 3.312125 0.000000 34 H 9.878858 2.593859 1.778320 0.000000 35 H 8.297121 3.058463 4.282402 4.730457 0.000000 36 H 10.023422 2.492837 4.743556 4.531044 1.775912 37 H 9.105224 2.474573 4.897822 4.856647 1.774433 38 H 8.654490 4.034882 2.571809 3.478962 3.480642 39 H 10.486097 4.305574 4.508525 4.617697 3.518812 40 H 13.917350 4.512083 6.141395 4.678337 6.463613 41 H 12.964225 5.796020 6.571731 6.158335 5.545978 42 H 11.835710 4.756164 3.632461 2.540782 6.741889 43 H 6.623142 5.156666 4.671478 5.291634 5.938298 44 H 11.136727 6.907495 4.774629 5.187816 7.120300 45 H 4.583692 6.828607 6.010717 7.074224 6.644210 46 H 4.597577 5.588896 4.280290 5.824841 3.959066 47 H 2.675653 8.947846 7.744581 9.086281 8.163136 48 H 2.675796 8.059317 6.514467 8.172862 6.186734 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979342 4.815212 0.000000 39 H 3.149894 4.689424 2.394780 0.000000 40 H 4.973061 6.181346 6.023026 4.948314 0.000000 41 H 4.518771 6.285530 4.734763 2.494155 4.297952 42 H 6.246229 7.042836 4.522377 5.255227 4.317002 43 H 6.830499 5.623963 6.644413 8.318922 9.355303 44 H 7.183234 8.308084 3.709122 4.560053 6.823431 45 H 7.949852 6.655698 7.499243 9.293987 11.201525 46 H 5.630062 5.099227 4.217470 5.943334 9.439522 47 H 9.706612 8.493295 8.834665 10.723930 13.291030 48 H 7.930773 7.348334 6.307432 8.008314 11.862935 41 42 43 44 45 41 H 0.000000 42 H 6.043174 0.000000 43 H 10.463362 7.604948 0.000000 44 H 5.541735 4.166382 9.360408 0.000000 45 H 11.636935 9.362747 2.295576 10.334102 0.000000 46 H 8.425457 7.825716 4.765787 7.322361 4.294798 47 H 13.175189 11.234721 4.715162 11.495774 2.454998 48 H 10.459438 10.012261 6.316049 8.902974 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627300 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 3103.0269796438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848595505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1653 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000548 -0.000003357 -0.000002258 2 9 0.000000362 -0.000002195 -0.000000373 3 9 -0.000000297 0.000001930 0.000000430 4 8 -0.000000252 0.000001604 0.000000630 5 7 0.000000192 -0.000000877 0.000003047 6 7 0.000000061 -0.000000390 -0.000001629 7 7 -0.000000075 0.000000554 0.000004056 8 7 0.000000183 -0.000000714 0.000005514 9 7 -0.000000298 0.000001902 -0.000000524 10 6 -0.000000030 0.000000199 0.000000174 11 6 0.000000030 -0.000000398 -0.000001754 12 6 0.000000256 -0.000001278 0.000001483 13 6 -0.000000100 0.000000661 0.000000182 14 6 -0.000000252 0.000001121 -0.000003012 15 6 0.000000081 -0.000001200 -0.000001726 16 6 0.000000090 -0.000000552 -0.000000035 17 6 -0.000000376 0.000002331 0.000000579 18 6 0.000000268 -0.000001490 -0.000001679 19 6 0.000000045 -0.000000162 0.000000019 20 6 -0.000000468 0.000002766 0.000000628 21 6 0.000000432 -0.000001635 0.000004128 22 6 0.000000486 -0.000003145 -0.000002069 23 6 -0.000000283 0.000001521 0.000000333 24 6 0.000000113 -0.000000760 -0.000001474 25 6 0.000000095 0.000000529 0.000005354 26 6 0.000000262 -0.000001736 -0.000001946 27 6 -0.000000175 0.000000909 -0.000000792 28 6 0.000000131 -0.000001015 -0.000001736 29 6 -0.000000219 0.000001555 -0.000000481 30 6 -0.000000045 0.000000652 -0.000001039 31 6 -0.000000392 0.000001254 -0.000000633 32 1 0.000000201 -0.000001355 -0.000002112 33 1 0.000000277 -0.000001440 0.000001580 34 1 0.000000443 -0.000002492 0.000001033 35 1 -0.000000410 0.000002109 -0.000002645 36 1 -0.000000337 0.000001693 -0.000002964 37 1 -0.000000200 0.000000679 -0.000004316 38 1 -0.000000279 0.000001744 0.000001845 39 1 -0.000000551 0.000003279 0.000000749 40 1 0.000000186 -0.000001149 -0.000000208 41 1 -0.000000680 0.000004084 0.000000886 42 1 0.000000526 -0.000002773 0.000003628 43 1 0.000000680 -0.000004235 -0.000002268 44 1 -0.000000157 0.000001591 0.000006370 45 1 0.000000452 -0.000002972 -0.000002510 46 1 -0.000000289 0.000001587 -0.000000444 47 1 0.000000256 -0.000001757 -0.000002036 48 1 -0.000000493 0.000002822 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000018 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.36D-12 DEPred=-2.97D-11 R=-4.60D-02 Trust test=-4.60D-02 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.03496716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 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0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.967374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702605 2.596026 2 9 0 -3.549745 -0.996959 1.767314 3 9 0 -6.992061 -0.956243 -1.398059 4 8 0 -0.814855 0.235628 -1.266411 5 7 0 -2.118014 2.018917 0.700443 6 7 0 1.555451 -1.053178 0.250003 7 7 0 -1.848184 2.725568 -0.421887 8 7 0 -3.657582 3.572029 0.624029 9 7 0 8.632078 0.992207 -1.669917 10 6 0 -1.513921 -0.222727 -0.135132 11 6 0 -0.878885 -1.581452 0.288205 12 6 0 -1.366051 0.817224 1.003289 13 6 0 -2.998719 -0.432967 -0.467666 14 6 0 -0.818761 -2.562032 -0.887505 15 6 0 0.489171 -1.409244 0.897559 16 6 0 -3.943090 -0.804536 0.487819 17 6 0 -3.470888 -0.248740 -1.767169 18 6 0 2.658566 -0.984784 1.075103 19 6 0 -5.286272 -0.986605 0.208960 20 6 0 -4.810124 -0.420885 -2.100117 21 6 0 -3.202436 2.529615 1.300695 22 6 0 2.416980 -1.301250 2.383378 23 6 0 -5.695599 -0.786905 -1.100052 24 6 0 3.953524 -0.574082 0.498789 25 6 0 -2.798482 3.644454 -0.421742 26 6 0 5.151757 -0.726246 1.207645 27 6 0 3.989686 -0.017100 -0.785409 28 6 0 6.357022 -0.323050 0.655877 29 6 0 5.189593 0.387593 -1.348676 30 6 0 6.378895 0.237039 -0.626886 31 6 0 7.624979 0.654409 -1.203902 32 1 0 -1.530677 -1.998300 1.060813 33 1 0 -0.311736 1.081039 1.105896 34 1 0 -1.733467 0.429148 1.952147 35 1 0 -0.159692 -2.178681 -1.667201 36 1 0 -1.814744 -2.714463 -1.309979 37 1 0 -0.436457 -3.527442 -0.547889 38 1 0 -1.011854 1.182626 -1.366698 39 1 0 -2.757866 0.030879 -2.532844 40 1 0 -5.983276 -1.271853 0.986450 41 1 0 -5.164100 -0.275444 -3.113369 42 1 0 -3.611570 2.120381 2.212970 43 1 0 3.101837 -1.308117 3.218280 44 1 0 -2.866379 4.390526 -1.200222 45 1 0 5.152414 -1.174003 2.195152 46 1 0 3.063275 0.096540 -1.335642 47 1 0 7.280153 -0.445633 1.210663 48 1 0 5.209151 0.820520 -2.342353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600367 4.266424 6.292516 0.000000 5 N 5.073522 3.504793 6.083718 2.957508 0.000000 6 N 2.560130 5.326201 8.705485 3.094977 4.809886 7 N 5.960911 4.641672 6.400634 2.825029 1.353436 8 N 7.158779 4.711091 5.976022 4.773513 2.188211 9 N 9.348246 12.812812 15.747511 9.485767 11.056094 10 C 3.851181 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108519 6.372228 2.392218 3.829887 12 C 3.662964 2.939985 6.368960 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920989 4.117741 6.399130 2.823205 5.019435 15 C 1.745161 4.152024 7.838617 3.014773 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368679 17 C 6.250856 3.613670 3.610466 2.745884 3.614090 18 C 2.534431 6.246794 9.962527 4.363112 5.654936 19 C 6.542096 2.333259 2.343746 4.864580 4.394608 20 C 7.399411 4.108216 2.353794 4.133793 4.587290 21 C 5.942281 3.574224 5.813410 4.189625 1.340555 22 C 1.715644 6.006158 10.146347 5.111527 5.867022 23 C 7.497147 3.587561 1.341007 4.989480 4.890147 24 C 3.981742 7.621485 11.115302 5.148690 6.605141 25 C 7.097811 5.186431 6.301247 4.033402 2.089188 26 C 4.705953 8.723684 12.422355 6.530437 7.787345 27 C 4.968845 8.019947 11.038846 4.835169 6.607354 28 C 6.079921 9.991671 13.521006 7.446015 8.792783 29 C 6.287152 9.380960 12.255653 6.006934 7.762810 30 C 6.759636 10.287509 13.446230 7.222121 8.782616 31 C 8.190718 11.680308 14.706793 8.450449 10.020694 32 H 2.775467 2.361878 6.079363 3.304361 4.075888 33 H 3.335155 3.903877 7.419371 2.568207 2.075246 34 H 3.345006 2.316638 6.387175 3.352672 2.059612 35 H 4.387743 4.968382 6.946082 2.533527 5.201980 36 H 4.787817 3.928076 5.468429 3.115238 5.151568 37 H 3.827774 4.632070 7.092940 3.849695 5.928580 38 H 5.213085 4.584050 6.351270 0.972456 2.489186 39 H 6.457834 4.491646 4.493391 2.328318 3.849136 40 H 6.948560 2.570483 2.608283 5.836133 5.084409 41 H 8.352197 5.191126 2.597541 4.752723 5.393320 42 H 5.821933 3.149641 5.825192 4.845616 2.128084 43 H 2.452564 6.815106 11.105007 6.151104 6.682477 44 H 8.044059 6.188558 6.756355 4.634254 3.130033 45 H 4.439708 8.714469 12.666763 7.041149 8.080100 46 H 4.897781 7.386211 10.110491 3.881241 5.889561 47 H 6.780732 10.858201 14.517654 8.492890 9.729331 48 H 7.108163 9.844331 12.366009 6.147228 8.023847 6 7 8 9 10 6 N 0.000000 7 N 5.129823 0.000000 8 N 6.979122 2.254852 0.000000 9 N 7.612381 10.695700 12.765320 0.000000 10 C 3.202970 2.981007 4.424001 10.333098 0.000000 11 C 2.491290 4.471487 5.864495 10.045714 1.558402 12 C 3.549791 2.430094 3.603318 10.350808 1.548989 13 C 4.651900 3.361870 4.203082 11.779303 1.536036 14 C 3.034378 5.406961 6.926063 10.127346 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546890 16 C 5.509295 4.204501 4.387983 12.884834 2.574380 17 C 5.475416 3.645471 4.511204 12.166807 2.548321 18 C 1.379250 6.026482 7.801393 6.864873 4.410787 19 C 6.842170 5.098887 4.858607 14.183312 3.864265 20 C 6.814939 4.635699 4.969174 13.523117 3.842576 21 C 6.047963 2.199929 1.323503 12.298125 3.533847 22 C 2.314100 6.502030 7.984012 7.766375 4.791459 23 C 7.380465 5.253568 5.111387 14.448955 4.328487 24 C 2.458086 6.737593 8.668037 5.389379 5.515275 25 C 6.440164 1.321899 1.355337 11.800426 4.085013 26 C 3.735958 7.973052 9.819380 4.831777 6.818199 27 C 2.840957 6.460271 8.564407 4.832479 5.545704 28 C 4.873695 8.819357 10.745461 3.509287 7.911226 29 C 4.223575 7.473645 9.607533 3.509908 6.839757 30 C 5.069438 8.597652 10.649780 2.595193 7.921473 31 C 6.470615 9.728415 11.796186 1.159968 9.242896 32 H 3.327890 4.961264 5.978551 10.939908 2.140846 33 H 2.962064 2.720160 4.199037 9.365086 2.164534 34 H 3.988930 3.304957 3.917118 10.994585 2.197698 35 H 2.807872 5.334180 7.110249 9.346110 2.829651 36 H 4.068369 5.512147 6.830550 11.090764 2.771192 37 H 3.275105 6.411629 7.883624 10.194337 3.500348 38 H 3.768765 1.993185 4.083151 9.650576 1.934901 39 H 5.246343 3.541893 4.828570 11.462967 2.713068 40 H 7.577768 5.921298 5.385480 15.026337 4.725859 41 H 7.554436 5.219717 5.571427 13.929286 4.711314 42 H 6.373603 3.227732 2.152703 12.894049 3.924777 43 H 3.356631 7.350112 8.731306 7.731075 5.807639 44 H 7.161679 2.101098 2.150310 11.999321 4.923989 45 H 4.091008 8.429942 10.129624 5.633762 7.125670 46 H 2.471772 5.645278 7.815961 5.650268 4.742771 47 H 5.836454 9.800422 11.667039 3.491822 8.899246 48 H 4.855984 7.558001 9.746240 3.492574 7.152614 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839497 4.492048 17 C 3.566393 3.638963 1.394844 3.627521 4.912190 18 C 3.672707 4.410207 5.889780 4.293174 2.217648 19 C 4.448054 4.387812 2.448925 4.862393 5.831684 20 C 4.744010 4.798508 2.438489 4.688914 6.168099 21 C 4.829586 2.528447 3.456226 6.032827 5.413418 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075361 5.073683 2.792551 5.194208 6.529099 24 C 4.940782 5.521606 7.020516 5.352426 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159983 6.701185 8.326040 6.588387 4.722536 27 C 5.225211 5.707842 7.007975 5.441348 4.126022 28 C 7.353714 7.814523 9.423604 7.673782 5.972428 29 C 6.586573 6.978022 8.276349 6.709194 5.510731 30 C 7.537882 7.935885 9.402867 7.727158 6.302620 31 C 8.918585 9.259418 10.704550 9.041147 7.719751 32 H 1.093397 2.820919 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071150 35 H 2.167379 4.190736 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780129 3.754694 39 H 3.753465 3.880686 2.130288 3.631867 4.938104 40 H 5.161221 5.067868 3.424289 5.643446 6.474515 41 H 5.624894 5.706660 3.422490 5.391190 7.023711 42 H 4.987570 2.864245 3.752463 6.271979 5.568181 43 H 4.950374 5.420820 7.181147 5.813851 3.495997 44 H 6.467617 4.458131 4.880599 7.254558 7.021235 45 H 6.338694 6.919242 8.607015 6.861803 4.846125 46 H 4.581830 5.060525 6.146669 4.726419 3.725666 47 H 8.289205 8.740404 10.414997 8.629824 6.866150 48 H 7.053616 7.377440 8.512040 7.063566 6.143866 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796357 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510827 4.147664 6.837634 4.230610 4.780757 22 C 6.655100 7.280233 1.367515 8.010443 8.550310 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899984 7.769318 1.475714 9.253541 9.142172 25 C 4.683048 4.173639 7.310934 5.294676 4.836385 26 C 9.123624 9.133867 2.510062 10.488928 10.501124 27 C 8.072800 7.528458 2.483908 9.379345 8.906635 28 C 10.312729 10.122474 3.780505 11.670747 11.502618 29 C 9.391474 8.693905 3.763538 10.679813 10.060449 30 C 10.434117 9.927459 4.269715 11.758914 11.304751 31 C 11.781793 11.146802 5.704917 13.091582 12.513642 32 H 2.751932 3.850046 4.310124 3.981668 4.820216 33 H 4.138133 4.472477 3.618185 5.461287 5.724490 34 H 2.923811 4.160706 4.696633 4.203033 5.158412 35 H 4.565795 3.833886 4.109526 5.587741 4.990368 36 H 3.377833 3.005266 5.356389 4.164634 3.854493 37 H 4.558879 4.630799 4.321849 5.527149 5.584717 38 H 3.997523 2.873331 4.912437 5.045683 4.187601 39 H 3.350683 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411919 4.634008 7.088822 4.058823 5.147551 43 H 7.572319 8.317313 2.212294 8.917385 9.574531 44 H 5.567536 4.712712 8.037169 6.062608 5.266653 45 H 9.261733 9.535063 2.740364 10.627618 10.875141 46 H 7.295622 6.557493 2.672965 8.560020 7.927330 47 H 11.252222 11.157559 4.654904 12.617889 12.535417 48 H 9.716697 8.764544 4.630725 10.951202 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886623 0.000000 23 C 4.793616 8.843798 0.000000 24 C 7.841158 2.537995 9.783004 0.000000 25 C 2.091132 7.715551 5.337634 8.014550 0.000000 26 C 8.966707 3.031828 11.090278 1.400497 9.217603 27 C 7.909755 3.763464 9.720923 1.400251 7.721299 28 C 9.996836 4.411923 12.188688 2.421672 10.036214 29 C 9.057239 4.946493 10.951194 2.421944 8.676156 30 C 10.038595 5.208146 12.127066 2.794187 9.791670 31 C 11.270418 6.619398 13.398730 4.229412 10.872013 32 H 4.832633 4.221262 4.845966 5.693921 5.970424 33 H 3.239208 3.840983 6.110761 4.615241 3.884414 34 H 2.644659 4.517349 5.147154 5.954879 4.136157 35 H 6.343087 4.880196 5.736284 4.917805 6.513315 36 H 6.020105 5.791851 4.338269 6.412940 6.495577 37 H 6.910560 4.657291 5.956005 5.393497 7.551898 38 H 3.705134 5.655936 5.087988 5.587580 3.185212 39 H 4.597537 7.261049 3.369264 7.389150 4.185250 40 H 4.720485 8.515666 2.161347 9.973199 6.024615 41 H 5.585736 9.420153 2.144185 9.811623 5.310989 42 H 1.080328 6.933975 4.875613 8.211528 3.150495 43 H 7.625561 1.079879 9.813997 2.942756 8.520064 44 H 3.135364 8.552917 5.900874 8.604944 1.080400 45 H 9.182612 2.744854 11.344056 2.162149 9.658282 46 H 7.220060 4.025248 8.806466 2.146489 6.912531 47 H 10.897013 5.075214 13.184309 3.404368 10.998747 48 H 9.324571 5.884782 11.092371 3.404938 8.705489 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804014 6.148829 8.073799 7.527293 8.390851 33 H 5.755552 4.825472 6.829811 6.063861 6.962715 34 H 7.021077 6.359861 8.228130 7.669805 8.514618 35 H 6.211747 4.761022 7.162934 5.941555 7.047771 36 H 7.669652 6.422021 8.738490 7.660612 8.735771 37 H 6.492822 5.654172 7.607137 6.900812 7.786307 38 H 6.947023 5.176161 7.788337 6.252227 7.487631 39 H 8.782176 6.970315 9.663042 8.043109 9.335714 40 H 11.150586 10.206560 12.381133 11.534278 12.557980 41 H 11.193359 9.448701 12.122117 10.523912 11.818882 42 H 9.268757 8.446194 10.381123 9.651339 10.555621 43 H 2.929744 4.299364 4.258227 5.300118 5.283173 44 H 9.811712 8.161181 10.523024 8.996900 10.151614 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276993 3.312126 0.000000 34 H 9.878861 2.593859 1.778320 0.000000 35 H 8.297117 3.058463 4.282402 4.730457 0.000000 36 H 10.023418 2.492837 4.743556 4.531044 1.775912 37 H 9.105217 2.474573 4.897822 4.856647 1.774433 38 H 8.654501 4.034882 2.571810 3.478963 3.480642 39 H 10.486102 4.305570 4.508527 4.617700 3.518806 40 H 13.917353 4.512083 6.141395 4.678339 6.463615 41 H 12.964229 5.796015 6.571734 6.158340 5.545972 42 H 11.835714 4.756166 3.632458 2.540781 6.741893 43 H 6.623143 5.156666 4.671479 5.291630 5.938298 44 H 11.136749 6.907494 4.774629 5.187816 7.120303 45 H 4.583692 6.828609 6.010710 7.074214 6.644218 46 H 4.597577 5.588895 4.280309 5.824853 3.959051 47 H 2.675653 8.947846 7.744578 9.086275 8.163140 48 H 2.675796 8.059315 6.514483 8.172873 6.186721 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149885 4.689417 2.394781 0.000000 40 H 4.973064 6.181348 6.023023 4.948314 0.000000 41 H 4.518762 6.285522 4.734762 2.494155 4.297952 42 H 6.246236 7.042839 4.522381 5.255243 4.317012 43 H 6.830498 5.623963 6.644417 8.318922 9.355301 44 H 7.183234 8.308085 3.709125 4.560064 6.823424 45 H 7.949859 6.655707 7.499245 9.293988 11.201523 46 H 5.630050 5.099209 4.217490 5.943339 9.439528 47 H 9.706615 8.493299 8.834670 10.723933 13.291029 48 H 7.930763 7.348318 6.307450 8.008319 11.862941 41 42 43 44 45 41 H 0.000000 42 H 6.043196 0.000000 43 H 10.463360 7.604938 0.000000 44 H 5.541745 4.166383 9.360412 0.000000 45 H 11.636936 9.362730 2.295571 10.334099 0.000000 46 H 8.425460 7.825735 4.765791 7.322394 4.294798 47 H 13.175191 11.234709 4.715160 11.495779 2.454998 48 H 10.459443 10.012279 6.316052 8.903011 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627299 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 3103.0266070327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844869579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3449 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 766. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000482 -0.000003385 -0.000002263 2 9 0.000000353 -0.000002210 -0.000000387 3 9 -0.000000336 0.000001953 0.000000423 4 8 -0.000000228 0.000001607 0.000000580 5 7 0.000000199 -0.000000937 0.000003246 6 7 0.000000075 -0.000000427 -0.000001528 7 7 0.000000061 0.000000604 0.000003986 8 7 0.000000248 -0.000000873 0.000005429 9 7 -0.000000457 0.000001874 -0.000000451 10 6 -0.000000052 0.000000177 0.000000197 11 6 0.000000049 -0.000000395 -0.000001715 12 6 0.000000266 -0.000001284 0.000001414 13 6 -0.000000119 0.000000651 0.000000146 14 6 -0.000000249 0.000001120 -0.000003015 15 6 0.000000213 -0.000001173 -0.000001761 16 6 0.000000087 -0.000000572 0.000000012 17 6 -0.000000384 0.000002324 0.000000557 18 6 0.000000129 -0.000001485 -0.000001813 19 6 0.000000026 -0.000000167 0.000000006 20 6 -0.000000483 0.000002783 0.000000647 21 6 0.000000332 -0.000001563 0.000004009 22 6 0.000000519 -0.000003126 -0.000002060 23 6 -0.000000221 0.000001526 0.000000328 24 6 0.000000146 -0.000000783 -0.000001484 25 6 -0.000000056 0.000000653 0.000005475 26 6 0.000000254 -0.000001738 -0.000001980 27 6 -0.000000181 0.000000921 -0.000000782 28 6 0.000000086 -0.000001155 -0.000001585 29 6 -0.000000419 0.000001614 -0.000000513 30 6 -0.000000225 0.000000593 -0.000000945 31 6 0.000000106 0.000001411 -0.000000869 32 1 0.000000211 -0.000001376 -0.000002100 33 1 0.000000297 -0.000001454 0.000001569 34 1 0.000000429 -0.000002489 0.000001049 35 1 -0.000000415 0.000002106 -0.000002630 36 1 -0.000000345 0.000001692 -0.000002963 37 1 -0.000000202 0.000000686 -0.000004312 38 1 -0.000000275 0.000001758 0.000001853 39 1 -0.000000528 0.000003292 0.000000773 40 1 0.000000194 -0.000001145 -0.000000201 41 1 -0.000000686 0.000004097 0.000000900 42 1 0.000000533 -0.000002760 0.000003611 43 1 0.000000698 -0.000004222 -0.000002236 44 1 -0.000000143 0.000001569 0.000006370 45 1 0.000000467 -0.000003050 -0.000002546 46 1 -0.000000277 0.000001659 -0.000000397 47 1 0.000000302 -0.000001824 -0.000002077 48 1 -0.000000479 0.000002922 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000089 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.55D-11 DEPred=-1.97D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.15567285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07994 0.92006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 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-2.99784 D43 1.20121 0.00000 -0.00000 0.00000 -0.00000 1.20121 D44 -0.90594 -0.00000 -0.00000 0.00000 -0.00000 -0.90594 D45 -0.88771 -0.00000 -0.00000 0.00000 -0.00000 -0.88771 D46 -2.97184 0.00000 -0.00000 0.00000 -0.00000 -2.97184 D47 1.20420 -0.00000 -0.00000 0.00000 -0.00000 1.20420 D48 -3.07064 0.00000 -0.00000 0.00000 -0.00000 -3.07064 D49 0.06470 -0.00000 -0.00000 0.00000 -0.00000 0.06470 D50 1.14976 0.00000 -0.00000 0.00000 -0.00000 1.14976 D51 -1.99809 0.00000 -0.00000 0.00000 -0.00000 -1.99809 D52 -0.96892 -0.00000 -0.00000 0.00000 -0.00000 -0.96892 D53 2.16642 -0.00000 -0.00000 0.00000 -0.00000 2.16642 D54 1.11855 0.00000 -0.00000 0.00000 0.00000 1.11855 D55 -0.98377 0.00000 -0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 0.00000 -0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 -0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 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0.00000 -0.00000 0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92658 0.00000 0.00001 0.00000 0.00001 -2.92657 D90 0.21665 0.00000 0.00001 0.00000 0.00001 0.21667 D91 0.22974 0.00000 0.00001 0.00000 0.00001 0.22975 D92 -2.91022 0.00000 0.00001 0.00000 0.00001 -2.91020 D93 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 -0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 0.00000 0.00000 -0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 0.00000 -0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 -0.00000 0.00000 0.02416 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.271926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702606 2.596027 2 9 0 -3.549744 -0.996957 1.767315 3 9 0 -6.992063 -0.956241 -1.398054 4 8 0 -0.814855 0.235624 -1.266412 5 7 0 -2.118012 2.018917 0.700438 6 7 0 1.555451 -1.053178 0.250004 7 7 0 -1.848181 2.725566 -0.421893 8 7 0 -3.657581 3.572028 0.624020 9 7 0 8.632076 0.992214 -1.669914 10 6 0 -1.513920 -0.222729 -0.135133 11 6 0 -0.878885 -1.581453 0.288206 12 6 0 -1.366050 0.817225 1.003286 13 6 0 -2.998719 -0.432968 -0.467665 14 6 0 -0.818762 -2.562035 -0.887501 15 6 0 0.489171 -1.409245 0.897560 16 6 0 -3.943089 -0.804535 0.487821 17 6 0 -3.470888 -0.248742 -1.767168 18 6 0 2.658566 -0.984785 1.075103 19 6 0 -5.286272 -0.986603 0.208963 20 6 0 -4.810125 -0.420886 -2.100115 21 6 0 -3.202435 2.529616 1.300688 22 6 0 2.416981 -1.301251 2.383378 23 6 0 -5.695599 -0.786904 -1.100048 24 6 0 3.953524 -0.574082 0.498790 25 6 0 -2.798479 3.644451 -0.421751 26 6 0 5.151758 -0.726260 1.207639 27 6 0 3.989684 -0.017085 -0.785402 28 6 0 6.357023 -0.323063 0.655872 29 6 0 5.189590 0.387610 -1.348668 30 6 0 6.378893 0.237042 -0.626884 31 6 0 7.624977 0.654414 -1.203900 32 1 0 -1.530677 -1.998299 1.060815 33 1 0 -0.311734 1.081039 1.105893 34 1 0 -1.733466 0.429151 1.952145 35 1 0 -0.159693 -2.178686 -1.667198 36 1 0 -1.814745 -2.714465 -1.309976 37 1 0 -0.436459 -3.527445 -0.547884 38 1 0 -1.011853 1.182622 -1.366701 39 1 0 -2.757866 0.030876 -2.532844 40 1 0 -5.983275 -1.271850 0.986453 41 1 0 -5.164102 -0.275446 -3.113367 42 1 0 -3.611570 2.120384 2.212963 43 1 0 3.101838 -1.308118 3.218280 44 1 0 -2.866376 4.390522 -1.200232 45 1 0 5.152417 -1.174030 2.195140 46 1 0 3.063271 0.096566 -1.335630 47 1 0 7.280156 -0.445657 1.210653 48 1 0 5.209147 0.820549 -2.342340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600368 4.266424 6.292516 0.000000 5 N 5.073524 3.504794 6.083717 2.957508 0.000000 6 N 2.560130 5.326200 8.705485 3.094977 4.809885 7 N 5.960913 4.641673 6.400634 2.825029 1.353436 8 N 7.158782 4.711091 5.976016 4.773512 2.188211 9 N 9.348246 12.812810 15.747511 9.485766 11.056088 10 C 3.851182 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108518 6.372229 2.392219 3.829888 12 C 3.662966 2.939986 6.368959 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855145 14 C 3.920988 4.117741 6.399131 2.823205 5.019435 15 C 1.745161 4.152023 7.838617 3.014773 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368679 17 C 6.250857 3.613670 3.610466 2.745884 3.614088 18 C 2.534431 6.246792 9.962527 4.363112 5.654935 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587288 21 C 5.942284 3.574224 5.813405 4.189623 1.340555 22 C 1.715644 6.006158 10.146347 5.111528 5.867023 23 C 7.497147 3.587561 1.341007 4.989479 4.890145 24 C 3.981742 7.621484 11.115302 5.148689 6.605139 25 C 7.097814 5.186432 6.301244 4.033401 2.089188 26 C 4.705953 8.723684 12.422355 6.530439 7.787349 27 C 4.968845 8.019943 11.038845 4.835166 6.607342 28 C 6.079921 9.991670 13.521006 7.446015 8.792785 29 C 6.287152 9.380956 12.255653 6.006932 7.762799 30 C 6.759635 10.287507 13.446230 7.222120 8.782612 31 C 8.190717 11.680306 14.706793 8.450448 10.020689 32 H 2.775467 2.361877 6.079363 3.304361 4.075888 33 H 3.335157 3.903877 7.419370 2.568208 2.075246 34 H 3.345008 2.316638 6.387174 3.352672 2.059612 35 H 4.387742 4.968382 6.946084 2.533527 5.201980 36 H 4.787816 3.928076 5.468430 3.115238 5.151568 37 H 3.827773 4.632069 7.092941 3.849695 5.928580 38 H 5.213086 4.584050 6.351270 0.972456 2.489185 39 H 6.457835 4.491646 4.493391 2.328318 3.849135 40 H 6.948559 2.570483 2.608283 5.836133 5.084409 41 H 8.352198 5.191126 2.597541 4.752723 5.393318 42 H 5.821936 3.149641 5.825186 4.845615 2.128084 43 H 2.452565 6.815106 11.105008 6.151105 6.682479 44 H 8.044062 6.188559 6.756352 4.634253 3.130033 45 H 4.439708 8.714471 12.666762 7.041151 8.080110 46 H 4.897780 7.386205 10.110491 3.881235 5.889541 47 H 6.780732 10.858202 14.517654 8.492891 9.729337 48 H 7.108162 9.844327 12.366008 6.147224 8.023829 6 7 8 9 10 6 N 0.000000 7 N 5.129821 0.000000 8 N 6.979120 2.254852 0.000000 9 N 7.612381 10.695693 12.765314 0.000000 10 C 3.202970 2.981008 4.424000 10.333096 0.000000 11 C 2.491290 4.471487 5.864494 10.045715 1.558402 12 C 3.549790 2.430094 3.603318 10.350804 1.548989 13 C 4.651900 3.361871 4.203079 11.779302 1.536036 14 C 3.034378 5.406961 6.926061 10.127349 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546890 16 C 5.509294 4.204502 4.387981 12.884833 2.574380 17 C 5.475416 3.645470 4.511199 12.166807 2.548321 18 C 1.379250 6.026481 7.801393 6.864872 4.410787 19 C 6.842170 5.098887 4.858603 14.183311 3.864265 20 C 6.814940 4.635699 4.969168 13.523117 3.842576 21 C 6.047961 2.199929 1.323503 12.298120 3.533846 22 C 2.314100 6.502031 7.984015 7.766374 4.791460 23 C 7.380465 5.253568 5.111382 14.448955 4.328487 24 C 2.458086 6.737590 8.668035 5.389379 5.515275 25 C 6.440162 1.321899 1.355337 11.800418 4.085012 26 C 3.735956 7.973057 9.819386 4.831777 6.818200 27 C 2.840959 6.460258 8.564395 4.832479 5.545701 28 C 4.873694 8.819359 10.745466 3.509287 7.911226 29 C 4.223576 7.473632 9.607520 3.509908 6.839754 30 C 5.069438 8.597647 10.649775 2.595193 7.921472 31 C 6.470615 9.728409 11.796181 1.159968 9.242894 32 H 3.327890 4.961264 5.978550 10.939909 2.140846 33 H 2.962062 2.720160 4.199037 9.365081 2.164534 34 H 3.988929 3.304957 3.917118 10.994581 2.197698 35 H 2.807872 5.334179 7.110247 9.346112 2.829651 36 H 4.068369 5.512146 6.830548 11.090766 2.771192 37 H 3.275107 6.411629 7.883622 10.194342 3.500348 38 H 3.768764 1.993185 4.083149 9.650573 1.934901 39 H 5.246343 3.541892 4.828564 11.462967 2.713068 40 H 7.577768 5.921299 5.385477 15.026336 4.725859 41 H 7.554437 5.219716 5.571420 13.929287 4.711315 42 H 6.373602 3.227732 2.152703 12.894044 3.924776 43 H 3.356631 7.350113 8.731309 7.731074 5.807639 44 H 7.161677 2.101098 2.150310 11.999313 4.923988 45 H 4.091006 8.429952 10.129637 5.633763 7.125672 46 H 2.471775 5.645256 7.815939 5.650268 4.742765 47 H 5.836453 9.800429 11.667048 3.491822 8.899248 48 H 4.855986 7.557981 9.746219 3.492574 7.152609 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910755 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839497 4.492048 17 C 3.566393 3.638962 1.394844 3.627522 4.912190 18 C 3.672707 4.410207 5.889780 4.293174 2.217647 19 C 4.448054 4.387811 2.448925 4.862394 5.831684 20 C 4.744011 4.798507 2.438489 4.688916 6.168099 21 C 4.829586 2.528447 3.456223 6.032826 5.413418 22 C 3.915481 4.550155 6.181599 4.770562 2.436343 23 C 5.075362 5.073682 2.792551 5.194210 6.529099 24 C 4.940782 5.521604 7.020515 5.352427 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159982 6.701188 8.326040 6.588383 4.722535 27 C 5.225213 5.707833 7.007973 5.441355 4.126023 28 C 7.353713 7.814525 9.423605 7.673779 5.972428 29 C 6.586574 6.978013 8.276347 6.709201 5.510732 30 C 7.537882 7.935881 9.402866 7.727160 6.302620 31 C 8.918585 9.259414 10.704549 9.041150 7.719751 32 H 1.093397 2.820920 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624189 34 H 2.746185 1.089004 2.863494 4.224627 3.071150 35 H 2.167379 4.190736 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705999 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780129 3.754694 39 H 3.753465 3.880685 2.130288 3.631868 4.938104 40 H 5.161221 5.067868 3.424289 5.643446 6.474515 41 H 5.624894 5.706659 3.422490 5.391192 7.023712 42 H 4.987570 2.864246 3.752460 6.271978 5.568181 43 H 4.950374 5.420821 7.181147 5.813850 3.495997 44 H 6.467617 4.458131 4.880598 7.254556 7.021235 45 H 6.338691 6.919250 8.607016 6.861794 4.846123 46 H 4.581832 5.060510 6.146665 4.726432 3.725667 47 H 8.289204 8.740409 10.414998 8.629819 6.866149 48 H 7.053618 7.377427 8.512037 7.063577 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796357 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510824 4.147660 6.837634 4.230607 4.780752 22 C 6.655100 7.280234 1.367515 8.010443 8.550310 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899983 7.769319 1.475714 9.253540 9.142172 25 C 4.683048 4.173636 7.310933 5.294674 4.836382 26 C 9.123624 9.133867 2.510062 10.488928 10.501124 27 C 8.072798 7.528457 2.483908 9.379344 8.906635 28 C 10.312729 10.122474 3.780505 11.670747 11.502618 29 C 9.391471 8.693904 3.763538 10.679811 10.060449 30 C 10.434116 9.927459 4.269715 11.758913 11.304752 31 C 11.781792 11.146802 5.704917 13.091581 12.513642 32 H 2.751932 3.850047 4.310124 3.981668 4.820217 33 H 4.138133 4.472477 3.618185 5.461287 5.724490 34 H 2.923810 4.160705 4.696632 4.203032 5.158411 35 H 4.565795 3.833888 4.109525 5.587742 4.990370 36 H 3.377833 3.005267 5.356389 4.164635 3.854494 37 H 4.558879 4.630800 4.321850 5.527150 5.584718 38 H 3.997523 2.873331 4.912436 5.045683 4.187601 39 H 3.350684 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411916 4.634003 7.088822 4.058819 5.147546 43 H 7.572319 8.317314 2.212294 8.917385 9.574532 44 H 5.567536 4.712709 8.037168 6.062607 5.266650 45 H 9.261734 9.535064 2.740364 10.627618 10.875141 46 H 7.295618 6.557492 2.672965 8.560017 7.927329 47 H 11.252223 11.157560 4.654904 12.617889 12.535417 48 H 9.716694 8.764543 4.630725 10.951199 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793611 8.843798 0.000000 24 C 7.841157 2.537994 9.783004 0.000000 25 C 2.091132 7.715552 5.337631 8.014547 0.000000 26 C 8.966713 3.031829 11.090278 1.400497 9.217609 27 C 7.909743 3.763462 9.720922 1.400251 7.721285 28 C 9.996840 4.411923 12.188688 2.421671 10.036218 29 C 9.057227 4.946492 10.951194 2.421944 8.676142 30 C 10.038590 5.208145 12.127066 2.794187 9.791664 31 C 11.270413 6.619397 13.398729 4.229412 10.872007 32 H 4.832632 4.221262 4.845966 5.693921 5.970424 33 H 3.239209 3.840985 6.110761 4.615239 3.884415 34 H 2.644659 4.517351 5.147153 5.954878 4.136157 35 H 6.343086 4.880195 5.736286 4.917806 6.513314 36 H 6.020103 5.791851 4.338271 6.412940 6.495575 37 H 6.910559 4.657291 5.956006 5.393499 7.551897 38 H 3.705133 5.655937 5.087988 5.587578 3.185211 39 H 4.597533 7.261050 3.369264 7.389150 4.185247 40 H 4.720483 8.515666 2.161347 9.973198 6.024615 41 H 5.585731 9.420154 2.144185 9.811624 5.310985 42 H 1.080328 6.933978 4.875607 8.211527 3.150495 43 H 7.625564 1.079879 9.813997 2.942755 8.520066 44 H 3.135364 8.552918 5.900872 8.604941 1.080400 45 H 9.182625 2.744856 11.344056 2.162149 9.658294 46 H 7.220040 4.025246 8.806465 2.146489 6.912509 47 H 10.897022 5.075215 13.184310 3.404368 10.998755 48 H 9.324552 5.884780 11.092371 3.404938 8.705467 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148830 8.073798 7.527295 8.390851 33 H 5.755557 4.825461 6.829813 6.063850 6.962711 34 H 7.021081 6.359853 8.228132 7.669797 8.514615 35 H 6.211742 4.761030 7.162931 5.941562 7.047773 36 H 7.669649 6.422027 8.738487 7.660619 8.735772 37 H 6.492817 5.654183 7.607134 6.900822 7.786311 38 H 6.947025 5.176154 7.788339 6.252220 7.487629 39 H 8.782177 6.970314 9.663042 8.043108 9.335715 40 H 11.150586 10.206557 12.381132 11.534276 12.557979 41 H 11.193359 9.448701 12.122118 10.523913 11.818882 42 H 9.268764 8.446184 10.381128 9.651328 10.555618 43 H 2.929746 4.299362 4.258227 5.300115 5.283171 44 H 9.811717 8.161167 10.523027 8.996885 10.151608 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276989 3.312126 0.000000 34 H 9.878857 2.593860 1.778320 0.000000 35 H 8.297119 3.058463 4.282401 4.730457 0.000000 36 H 10.023420 2.492838 4.743556 4.531045 1.775912 37 H 9.105222 2.474573 4.897822 4.856647 1.774433 38 H 8.654498 4.034882 2.571810 3.478963 3.480642 39 H 10.486102 4.305570 4.508527 4.617700 3.518808 40 H 13.917352 4.512083 6.141395 4.678338 6.463616 41 H 12.964230 5.796016 6.571733 6.158339 5.545975 42 H 11.835709 4.756166 3.632459 2.540781 6.741892 43 H 6.623141 5.156666 4.671481 5.291632 5.938297 44 H 11.136742 6.907494 4.774630 5.187816 7.120302 45 H 4.583692 6.828606 6.010720 7.074222 6.644209 46 H 4.597577 5.588897 4.280290 5.824840 3.959066 47 H 2.675653 8.947845 7.744584 9.086280 8.163134 48 H 2.675796 8.059317 6.514468 8.172861 6.186733 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149886 4.689418 2.394780 0.000000 40 H 4.973065 6.181348 6.023023 4.948314 0.000000 41 H 4.518764 6.285523 4.734762 2.494155 4.297952 42 H 6.246235 7.042839 4.522380 5.255239 4.317008 43 H 6.830498 5.623963 6.644418 8.318923 9.355301 44 H 7.183232 8.308084 3.709123 4.560060 6.823424 45 H 7.949851 6.655696 7.499250 9.293988 11.201524 46 H 5.630062 5.099226 4.217477 5.943338 9.439525 47 H 9.706610 8.493293 8.834673 10.723933 13.291030 48 H 7.930773 7.348333 6.307440 8.008319 11.862938 41 42 43 44 45 41 H 0.000000 42 H 6.043190 0.000000 43 H 10.463361 7.604942 0.000000 44 H 5.541740 4.166382 9.360413 0.000000 45 H 11.636936 9.362743 2.295576 10.334111 0.000000 46 H 8.425461 7.825717 4.765787 7.322370 4.294798 47 H 13.175191 11.234718 4.715162 11.495787 2.454998 48 H 10.459444 10.012262 6.316049 8.902988 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627299 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 3103.0267743326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846542482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2511 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000501 -0.000003377 -0.000002230 2 9 0.000000358 -0.000002200 -0.000000375 3 9 -0.000000332 0.000001931 0.000000414 4 8 -0.000000228 0.000001612 0.000000593 5 7 0.000000214 -0.000000935 0.000003220 6 7 0.000000019 -0.000000414 -0.000001539 7 7 -0.000000028 0.000000536 0.000003995 8 7 0.000000319 -0.000000751 0.000005485 9 7 -0.000000361 0.000001866 -0.000000486 10 6 -0.000000052 0.000000195 0.000000176 11 6 0.000000039 -0.000000385 -0.000001712 12 6 0.000000271 -0.000001300 0.000001437 13 6 -0.000000128 0.000000652 0.000000219 14 6 -0.000000247 0.000001134 -0.000002988 15 6 0.000000241 -0.000001178 -0.000001825 16 6 0.000000105 -0.000000553 -0.000000054 17 6 -0.000000392 0.000002318 0.000000545 18 6 0.000000166 -0.000001477 -0.000001783 19 6 0.000000016 -0.000000171 -0.000000004 20 6 -0.000000459 0.000002779 0.000000634 21 6 0.000000334 -0.000001583 0.000004007 22 6 0.000000494 -0.000003143 -0.000002074 23 6 -0.000000234 0.000001518 0.000000358 24 6 0.000000094 -0.000000767 -0.000001496 25 6 -0.000000071 0.000000641 0.000005421 26 6 0.000000284 -0.000001665 -0.000001931 27 6 -0.000000158 0.000000852 -0.000000809 28 6 0.000000116 -0.000001014 -0.000001680 29 6 -0.000000296 0.000001523 -0.000000521 30 6 -0.000000138 0.000000593 -0.000000960 31 6 -0.000000171 0.000001358 -0.000000758 32 1 0.000000195 -0.000001368 -0.000002108 33 1 0.000000292 -0.000001449 0.000001569 34 1 0.000000440 -0.000002494 0.000001051 35 1 -0.000000412 0.000002109 -0.000002641 36 1 -0.000000347 0.000001689 -0.000002966 37 1 -0.000000198 0.000000685 -0.000004314 38 1 -0.000000273 0.000001746 0.000001852 39 1 -0.000000541 0.000003290 0.000000768 40 1 0.000000195 -0.000001145 -0.000000203 41 1 -0.000000679 0.000004084 0.000000897 42 1 0.000000550 -0.000002774 0.000003620 43 1 0.000000693 -0.000004228 -0.000002225 44 1 -0.000000145 0.000001572 0.000006376 45 1 0.000000454 -0.000002965 -0.000002502 46 1 -0.000000280 0.000001586 -0.000000430 47 1 0.000000261 -0.000001751 -0.000002044 48 1 -0.000000481 0.000002821 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 Search for a local minimum. Step number 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= -4.96D-11 DEPred=-2.27D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.20949756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73970 0.26030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 0.00000 1.89223 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.682978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702603 2.596028 2 9 0 -3.549746 -0.996958 1.767314 3 9 0 -6.992061 -0.956241 -1.398059 4 8 0 -0.814855 0.235625 -1.266410 5 7 0 -2.118013 2.018917 0.700441 6 7 0 1.555451 -1.053179 0.250004 7 7 0 -1.848181 2.725567 -0.421889 8 7 0 -3.657582 3.572028 0.624023 9 7 0 8.632076 0.992210 -1.669917 10 6 0 -1.513920 -0.222729 -0.135131 11 6 0 -0.878885 -1.581453 0.288207 12 6 0 -1.366051 0.817224 1.003288 13 6 0 -2.998719 -0.432968 -0.467665 14 6 0 -0.818761 -2.562035 -0.887501 15 6 0 0.489171 -1.409245 0.897561 16 6 0 -3.943090 -0.804536 0.487819 17 6 0 -3.470887 -0.248741 -1.767168 18 6 0 2.658566 -0.984784 1.075103 19 6 0 -5.286273 -0.986604 0.208960 20 6 0 -4.810123 -0.420886 -2.100117 21 6 0 -3.202437 2.529615 1.300690 22 6 0 2.416981 -1.301248 2.383379 23 6 0 -5.695599 -0.786904 -1.100052 24 6 0 3.953524 -0.574081 0.498789 25 6 0 -2.798480 3.644452 -0.421747 26 6 0 5.151758 -0.726255 1.207640 27 6 0 3.989684 -0.017090 -0.785405 28 6 0 6.357023 -0.323059 0.655872 29 6 0 5.189590 0.387604 -1.348672 30 6 0 6.378894 0.237040 -0.626886 31 6 0 7.624978 0.654412 -1.203903 32 1 0 -1.530677 -1.998300 1.060816 33 1 0 -0.311736 1.081039 1.105896 34 1 0 -1.733467 0.429149 1.952147 35 1 0 -0.159693 -2.178685 -1.667198 36 1 0 -1.814745 -2.714465 -1.309975 37 1 0 -0.436458 -3.527444 -0.547884 38 1 0 -1.011852 1.182623 -1.366698 39 1 0 -2.757864 0.030877 -2.532844 40 1 0 -5.983276 -1.271851 0.986450 41 1 0 -5.164099 -0.275444 -3.113369 42 1 0 -3.611572 2.120382 2.212965 43 1 0 3.101838 -1.308114 3.218281 44 1 0 -2.866376 4.390524 -1.200227 45 1 0 5.152417 -1.174020 2.195144 46 1 0 3.063271 0.096558 -1.335634 47 1 0 7.280155 -0.445650 1.210654 48 1 0 5.209148 0.820539 -2.342345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600367 4.266425 6.292516 0.000000 5 N 5.073522 3.504794 6.083717 2.957508 0.000000 6 N 2.560130 5.326202 8.705485 3.094976 4.809886 7 N 5.960910 4.641673 6.400634 2.825029 1.353436 8 N 7.158780 4.711091 5.976018 4.773512 2.188211 9 N 9.348246 12.812812 15.747509 9.485765 11.056091 10 C 3.851180 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108519 6.372229 2.392219 3.829888 12 C 3.662964 2.939986 6.368959 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920989 4.117741 6.399131 2.823206 5.019435 15 C 1.745161 4.152024 7.838617 3.014772 4.311445 16 C 5.233942 1.352351 3.588283 3.734316 3.368679 17 C 6.250857 3.613670 3.610466 2.745884 3.614089 18 C 2.534431 6.246794 9.962527 4.363110 5.654935 19 C 6.542098 2.333259 2.343746 4.864580 4.394608 20 C 7.399412 4.108216 2.353794 4.133793 4.587289 21 C 5.942282 3.574224 5.813406 4.189623 1.340555 22 C 1.715644 6.006160 10.146348 5.111526 5.867022 23 C 7.497148 3.587561 1.341007 4.989479 4.890146 24 C 3.981742 7.621486 11.115301 5.148688 6.605139 25 C 7.097811 5.186432 6.301245 4.033401 2.089188 26 C 4.705953 8.723685 12.422355 6.530437 7.787348 27 C 4.968845 8.019946 11.038844 4.835165 6.607346 28 C 6.079921 9.991672 13.521006 7.446014 8.792785 29 C 6.287152 9.380959 12.255652 6.006931 7.762803 30 C 6.759635 10.287509 13.446229 7.222119 8.782614 31 C 8.190718 11.680308 14.706792 8.450447 10.020692 32 H 2.775467 2.361878 6.079365 3.304361 4.075888 33 H 3.335154 3.903877 7.419370 2.568207 2.075246 34 H 3.345007 2.316638 6.387174 3.352672 2.059612 35 H 4.387743 4.968382 6.946083 2.533527 5.201980 36 H 4.787817 3.928075 5.468429 3.115239 5.151568 37 H 3.827774 4.632070 7.092941 3.849696 5.928580 38 H 5.213084 4.584050 6.351270 0.972456 2.489185 39 H 6.457834 4.491646 4.493391 2.328317 3.849135 40 H 6.948561 2.570483 2.608283 5.836133 5.084409 41 H 8.352197 5.191126 2.597541 4.752723 5.393318 42 H 5.821935 3.149640 5.825187 4.845615 2.128084 43 H 2.452565 6.815108 11.105008 6.151103 6.682477 44 H 8.044059 6.188559 6.756354 4.634253 3.130033 45 H 4.439708 8.714472 12.666763 7.041149 8.080107 46 H 4.897780 7.386208 10.110490 3.881236 5.889548 47 H 6.780732 10.858203 14.517653 8.492889 9.729336 48 H 7.108163 9.844329 12.366007 6.147224 8.023836 6 7 8 9 10 6 N 0.000000 7 N 5.129822 0.000000 8 N 6.979121 2.254852 0.000000 9 N 7.612381 10.695696 12.765317 0.000000 10 C 3.202970 2.981008 4.424000 10.333097 0.000000 11 C 2.491290 4.471487 5.864494 10.045715 1.558402 12 C 3.549791 2.430094 3.603318 10.350807 1.548989 13 C 4.651900 3.361871 4.203080 11.779302 1.536036 14 C 3.034378 5.406962 6.926062 10.127348 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546890 16 C 5.509295 4.204503 4.387981 12.884834 2.574380 17 C 5.475415 3.645471 4.511200 12.166805 2.548321 18 C 1.379250 6.026480 7.801392 6.864873 4.410786 19 C 6.842170 5.098888 4.858604 14.183311 3.864265 20 C 6.814939 4.635700 4.969170 13.523115 3.842576 21 C 6.047963 2.199929 1.323503 12.298123 3.533846 22 C 2.314100 6.502029 7.984013 7.766375 4.791459 23 C 7.380465 5.253568 5.111383 14.448954 4.328487 24 C 2.458086 6.737590 8.668036 5.389379 5.515275 25 C 6.440163 1.321899 1.355336 11.800421 4.085013 26 C 3.735957 7.973054 9.819385 4.831778 6.818199 27 C 2.840958 6.460262 8.564399 4.832479 5.545702 28 C 4.873694 8.819357 10.745465 3.509287 7.911226 29 C 4.223576 7.473635 9.607525 3.509908 6.839755 30 C 5.069438 8.597648 10.649777 2.595193 7.921472 31 C 6.470616 9.728411 11.796183 1.159968 9.242895 32 H 3.327890 4.961264 5.978550 10.939909 2.140847 33 H 2.962064 2.720160 4.199037 9.365084 2.164534 34 H 3.988931 3.304957 3.917118 10.994584 2.197698 35 H 2.807872 5.334180 7.110247 9.346111 2.829651 36 H 4.068369 5.512147 6.830549 11.090765 2.771192 37 H 3.275105 6.411629 7.883623 10.194339 3.500348 38 H 3.768764 1.993185 4.083150 9.650573 1.934901 39 H 5.246342 3.541893 4.828566 11.462964 2.713068 40 H 7.577768 5.921299 5.385478 15.026337 4.725859 41 H 7.554436 5.219717 5.571422 13.929284 4.711314 42 H 6.373604 3.227732 2.152703 12.894048 3.924776 43 H 3.356631 7.350110 8.731307 7.731074 5.807638 44 H 7.161678 2.101098 2.150310 11.999315 4.923989 45 H 4.091007 8.429948 10.129633 5.633763 7.125671 46 H 2.471774 5.645262 7.815946 5.650268 4.742767 47 H 5.836453 9.800426 11.667046 3.491822 8.899247 48 H 4.855985 7.557987 9.746226 3.492574 7.152611 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839497 4.492049 17 C 3.566393 3.638962 1.394844 3.627521 4.912190 18 C 3.672707 4.410207 5.889780 4.293174 2.217647 19 C 4.448055 4.387812 2.448925 4.862393 5.831685 20 C 4.744011 4.798507 2.438489 4.688915 6.168099 21 C 4.829586 2.528447 3.456224 6.032826 5.413419 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075362 5.073682 2.792551 5.194209 6.529099 24 C 4.940782 5.521606 7.020515 5.352427 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159982 6.701188 8.326040 6.588384 4.722535 27 C 5.225212 5.707837 7.007973 5.441353 4.126022 28 C 7.353713 7.814526 9.423604 7.673779 5.972428 29 C 6.586574 6.978017 8.276347 6.709198 5.510732 30 C 7.537882 7.935884 9.402866 7.727159 6.302620 31 C 8.918585 9.259416 10.704549 9.041149 7.719751 32 H 1.093397 2.820919 2.634704 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863494 4.224627 3.071151 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780129 3.754693 39 H 3.753465 3.880685 2.130288 3.631868 4.938103 40 H 5.161221 5.067868 3.424289 5.643446 6.474516 41 H 5.624894 5.706660 3.422490 5.391191 7.023712 42 H 4.987570 2.864246 3.752461 6.271978 5.568182 43 H 4.950374 5.420820 7.181147 5.813851 3.495997 44 H 6.467617 4.458131 4.880599 7.254557 7.021234 45 H 6.338692 6.919248 8.607016 6.861796 4.846123 46 H 4.581832 5.060515 6.146666 4.726428 3.725667 47 H 8.289204 8.740408 10.414998 8.629820 6.866149 48 H 7.053617 7.377432 8.512037 7.063573 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796356 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147660 6.837634 4.230608 4.780753 22 C 6.655101 7.280233 1.367515 8.010444 8.550310 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899984 7.769317 1.475714 9.253541 9.142171 25 C 4.683048 4.173637 7.310932 5.294675 4.836384 26 C 9.123625 9.133866 2.510062 10.488929 10.501123 27 C 8.072799 7.528456 2.483908 9.379344 8.906634 28 C 10.312729 10.122473 3.780505 11.670748 11.502617 29 C 9.391472 8.693903 3.763538 10.679811 10.060447 30 C 10.434117 9.927457 4.269715 11.758914 11.304750 31 C 11.781793 11.146801 5.704917 13.091581 12.513640 32 H 2.751933 3.850047 4.310124 3.981669 4.820218 33 H 4.138133 4.472477 3.618185 5.461287 5.724490 34 H 2.923810 4.160705 4.696633 4.203032 5.158412 35 H 4.565794 3.833886 4.109525 5.587741 4.990368 36 H 3.377832 3.005267 5.356389 4.164634 3.854494 37 H 4.558879 4.630799 4.321849 5.527150 5.584718 38 H 3.997523 2.873331 4.912435 5.045683 4.187601 39 H 3.350684 1.082981 6.586848 3.865955 2.145485 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411917 4.634004 7.088823 4.058819 5.147547 43 H 7.572320 8.317313 2.212294 8.917386 9.574532 44 H 5.567537 4.712711 8.037167 6.062608 5.266652 45 H 9.261734 9.535063 2.740364 10.627619 10.875140 46 H 7.295619 6.557490 2.672965 8.560017 7.927328 47 H 11.252223 11.157559 4.654904 12.617889 12.535416 48 H 9.716695 8.764542 4.630725 10.951199 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793612 8.843799 0.000000 24 C 7.841158 2.537994 9.783003 0.000000 25 C 2.091132 7.715550 5.337632 8.014547 0.000000 26 C 8.966712 3.031829 11.090278 1.400497 9.217606 27 C 7.909748 3.763463 9.720922 1.400251 7.721289 28 C 9.996840 4.411923 12.188687 2.421671 10.036216 29 C 9.057232 4.946492 10.951193 2.421944 8.676146 30 C 10.038593 5.208146 12.127065 2.794187 9.791666 31 C 11.270416 6.619398 13.398729 4.229412 10.872009 32 H 4.832632 4.221262 4.845967 5.693920 5.970424 33 H 3.239209 3.840982 6.110761 4.615240 3.884415 34 H 2.644659 4.517351 5.147153 5.954880 4.136157 35 H 6.343086 4.880196 5.736285 4.917805 6.513315 36 H 6.020103 5.791851 4.338270 6.412940 6.495577 37 H 6.910560 4.657291 5.956006 5.393498 7.551897 38 H 3.705133 5.655934 5.087988 5.587577 3.185211 39 H 4.597534 7.261048 3.369264 7.389148 4.185248 40 H 4.720483 8.515667 2.161347 9.973199 6.024615 41 H 5.585732 9.420153 2.144185 9.811622 5.310986 42 H 1.080328 6.933977 4.875608 8.211529 3.150495 43 H 7.625562 1.079879 9.813997 2.942755 8.520062 44 H 3.135364 8.552916 5.900873 8.604941 1.080400 45 H 9.182622 2.744855 11.344056 2.162149 9.658289 46 H 7.220047 4.025247 8.806464 2.146489 6.912515 47 H 10.897020 5.075214 13.184309 3.404368 10.998752 48 H 9.324559 5.884781 11.092369 3.404938 8.705474 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804013 6.148830 8.073798 7.527294 8.390851 33 H 5.755556 4.825466 6.829813 6.063855 6.962714 34 H 7.021081 6.359857 8.228133 7.669802 8.514618 35 H 6.211743 4.761027 7.162931 5.941559 7.047772 36 H 7.669650 6.422025 8.738487 7.660616 8.735771 37 H 6.492818 5.654179 7.607135 6.900818 7.786309 38 H 6.947023 5.176155 7.788337 6.252221 7.487628 39 H 8.782175 6.970312 9.663040 8.043106 9.335712 40 H 11.150587 10.206558 12.381133 11.534276 12.557980 41 H 11.193358 9.448699 12.122116 10.523910 11.818880 42 H 9.268763 8.446189 10.381128 9.651333 10.555621 43 H 2.929745 4.299362 4.258227 5.300116 5.283172 44 H 9.811714 8.161170 10.523025 8.996888 10.151609 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276992 3.312126 0.000000 34 H 9.878860 2.593859 1.778320 0.000000 35 H 8.297118 3.058463 4.282402 4.730457 0.000000 36 H 10.023419 2.492837 4.743556 4.531044 1.775912 37 H 9.105220 2.474573 4.897822 4.856647 1.774433 38 H 8.654498 4.034882 2.571810 3.478963 3.480642 39 H 10.486100 4.305571 4.508526 4.617700 3.518807 40 H 13.917353 4.512084 6.141395 4.678338 6.463615 41 H 12.964227 5.796017 6.571733 6.158339 5.545973 42 H 11.835713 4.756166 3.632459 2.540781 6.741892 43 H 6.623142 5.156666 4.671478 5.291631 5.938298 44 H 11.136743 6.907495 4.774629 5.187816 7.120302 45 H 4.583692 6.828607 6.010716 7.074221 6.644211 46 H 4.597577 5.588896 4.280297 5.824845 3.959061 47 H 2.675653 8.947845 7.744583 9.086280 8.163136 48 H 2.675796 8.059317 6.514474 8.172867 6.186729 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815212 0.000000 39 H 3.149887 4.689418 2.394780 0.000000 40 H 4.973063 6.181349 6.023023 4.948314 0.000000 41 H 4.518764 6.285523 4.734762 2.494155 4.297952 42 H 6.246234 7.042839 4.522380 5.255240 4.317009 43 H 6.830499 5.623964 6.644415 8.318921 9.355303 44 H 7.183234 8.308085 3.709124 4.560062 6.823424 45 H 7.949853 6.655699 7.499247 9.293987 11.201525 46 H 5.630058 5.099220 4.217480 5.943336 9.439526 47 H 9.706611 8.493294 8.834671 10.723931 13.291031 48 H 7.930769 7.348327 6.307442 8.008317 11.862939 41 42 43 44 45 41 H 0.000000 42 H 6.043191 0.000000 43 H 10.463361 7.604941 0.000000 44 H 5.541742 4.166382 9.360410 0.000000 45 H 11.636934 9.362740 2.295575 10.334106 0.000000 46 H 8.425459 7.825724 4.765788 7.322377 4.294798 47 H 13.175189 11.234717 4.715161 11.495783 2.454998 48 H 10.459441 10.012269 6.316050 8.902994 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627299 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 3103.0267301058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846100231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000527 -0.000003404 -0.000002259 2 9 0.000000374 -0.000002198 -0.000000375 3 9 -0.000000326 0.000001934 0.000000433 4 8 -0.000000246 0.000001602 0.000000603 5 7 0.000000196 -0.000000909 0.000003181 6 7 -0.000000002 -0.000000367 -0.000001553 7 7 -0.000000007 0.000000533 0.000003972 8 7 0.000000286 -0.000000761 0.000005492 9 7 -0.000000272 0.000001936 -0.000000519 10 6 -0.000000046 0.000000194 0.000000180 11 6 0.000000036 -0.000000377 -0.000001720 12 6 0.000000275 -0.000001291 0.000001460 13 6 -0.000000110 0.000000650 0.000000208 14 6 -0.000000254 0.000001129 -0.000002994 15 6 0.000000193 -0.000001164 -0.000001803 16 6 0.000000090 -0.000000552 -0.000000062 17 6 -0.000000376 0.000002310 0.000000562 18 6 0.000000172 -0.000001514 -0.000001761 19 6 0.000000032 -0.000000157 0.000000012 20 6 -0.000000467 0.000002775 0.000000631 21 6 0.000000378 -0.000001558 0.000004081 22 6 0.000000514 -0.000003157 -0.000002040 23 6 -0.000000249 0.000001531 0.000000349 24 6 0.000000115 -0.000000768 -0.000001483 25 6 -0.000000071 0.000000575 0.000005396 26 6 0.000000325 -0.000001781 -0.000001962 27 6 -0.000000153 0.000000966 -0.000000808 28 6 0.000000158 -0.000001020 -0.000001847 29 6 -0.000000165 0.000001611 -0.000000425 30 6 -0.000000029 0.000000651 -0.000001018 31 6 -0.000000514 0.000001204 -0.000000598 32 1 0.000000192 -0.000001355 -0.000002118 33 1 0.000000275 -0.000001436 0.000001569 34 1 0.000000445 -0.000002485 0.000001041 35 1 -0.000000410 0.000002106 -0.000002644 36 1 -0.000000342 0.000001691 -0.000002967 37 1 -0.000000201 0.000000680 -0.000004313 38 1 -0.000000274 0.000001739 0.000001852 39 1 -0.000000554 0.000003271 0.000000755 40 1 0.000000191 -0.000001139 -0.000000203 41 1 -0.000000683 0.000004082 0.000000890 42 1 0.000000551 -0.000002771 0.000003626 43 1 0.000000690 -0.000004238 -0.000002240 44 1 -0.000000146 0.000001568 0.000006361 45 1 0.000000454 -0.000003034 -0.000002525 46 1 -0.000000305 0.000001636 -0.000000416 47 1 0.000000242 -0.000001814 -0.000002066 48 1 -0.000000506 0.000002877 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000090 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 3.37D-11 DEPred=-2.68D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 8.51D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.07633790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29122 0.70878 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 3.29788 0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.003790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702606 2.596026 2 9 0 -3.549744 -0.996951 1.767316 3 9 0 -6.992063 -0.956243 -1.398053 4 8 0 -0.814856 0.235624 -1.266414 5 7 0 -2.118012 2.018917 0.700438 6 7 0 1.555451 -1.053178 0.250003 7 7 0 -1.848186 2.725565 -0.421896 8 7 0 -3.657579 3.572031 0.624026 9 7 0 8.632077 0.992214 -1.669911 10 6 0 -1.513920 -0.222729 -0.135134 11 6 0 -0.878885 -1.581453 0.288205 12 6 0 -1.366049 0.817225 1.003285 13 6 0 -2.998720 -0.432968 -0.467665 14 6 0 -0.818761 -2.562035 -0.887504 15 6 0 0.489171 -1.409245 0.897559 16 6 0 -3.943090 -0.804533 0.487821 17 6 0 -3.470889 -0.248745 -1.767168 18 6 0 2.658565 -0.984785 1.075103 19 6 0 -5.286273 -0.986601 0.208964 20 6 0 -4.810125 -0.420890 -2.100115 21 6 0 -3.202431 2.529619 1.300693 22 6 0 2.416980 -1.301251 2.383378 23 6 0 -5.695600 -0.786906 -1.100048 24 6 0 3.953524 -0.574082 0.498790 25 6 0 -2.798483 3.644451 -0.421750 26 6 0 5.151758 -0.726259 1.207640 27 6 0 3.989684 -0.017085 -0.785402 28 6 0 6.357023 -0.323062 0.655873 29 6 0 5.189591 0.387610 -1.348668 30 6 0 6.378894 0.237042 -0.626883 31 6 0 7.624978 0.654414 -1.203898 32 1 0 -1.530677 -1.998300 1.060813 33 1 0 -0.311733 1.081040 1.105889 34 1 0 -1.733463 0.429151 1.952144 35 1 0 -0.159692 -2.178685 -1.667200 36 1 0 -1.814744 -2.714465 -1.309979 37 1 0 -0.436459 -3.527444 -0.547887 38 1 0 -1.011856 1.182621 -1.366704 39 1 0 -2.757867 0.030871 -2.532846 40 1 0 -5.983275 -1.271846 0.986455 41 1 0 -5.164102 -0.275452 -3.113368 42 1 0 -3.611562 2.120388 2.212970 43 1 0 3.101837 -1.308118 3.218280 44 1 0 -2.866383 4.390522 -1.200231 45 1 0 5.152416 -1.174029 2.195142 46 1 0 3.063272 0.096565 -1.335631 47 1 0 7.280155 -0.445656 1.210655 48 1 0 5.209148 0.820548 -2.342340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600369 4.266424 6.292516 0.000000 5 N 5.073523 3.504790 6.083718 2.957509 0.000000 6 N 2.560130 5.326201 8.705485 3.094978 4.809884 7 N 5.960914 4.641668 6.400630 2.825029 1.353436 8 N 7.158780 4.711087 5.976023 4.773515 2.188211 9 N 9.348246 12.812809 15.747513 9.485768 11.056088 10 C 3.851181 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372228 2.392219 3.829887 12 C 3.662965 2.939984 6.368960 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855145 14 C 3.920988 4.117745 6.399131 2.823204 5.019435 15 C 1.745161 4.152024 7.838616 3.014774 4.311445 16 C 5.233940 1.352351 3.588283 3.734316 3.368677 17 C 6.250856 3.613670 3.610466 2.745884 3.614090 18 C 2.534431 6.246792 9.962527 4.363113 5.654935 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399410 4.108216 2.353794 4.133793 4.587290 21 C 5.942281 3.574221 5.813413 4.189626 1.340555 22 C 1.715644 6.006157 10.146346 5.111529 5.867023 23 C 7.497146 3.587561 1.341007 4.989479 4.890146 24 C 3.981742 7.621484 11.115302 5.148691 6.605138 25 C 7.097814 5.186427 6.301244 4.033402 2.089188 26 C 4.705953 8.723683 12.422355 6.530440 7.787349 27 C 4.968845 8.019944 11.038847 4.835167 6.607343 28 C 6.079921 9.991670 13.521007 7.446017 8.792785 29 C 6.287152 9.380956 12.255655 6.006933 7.762799 30 C 6.759635 10.287506 13.446231 7.222122 8.782612 31 C 8.190717 11.680306 14.706795 8.450450 10.020689 32 H 2.775466 2.361880 6.079362 3.304361 4.075888 33 H 3.335158 3.903876 7.419371 2.568207 2.075246 34 H 3.345006 2.316637 6.387176 3.352672 2.059612 35 H 4.387742 4.968385 6.946085 2.533527 5.201980 36 H 4.787816 3.928081 5.468430 3.115236 5.151568 37 H 3.827773 4.632074 7.092941 3.849695 5.928580 38 H 5.213088 4.584048 6.351268 0.972456 2.489186 39 H 6.457834 4.491646 4.493391 2.328318 3.849138 40 H 6.948558 2.570483 2.608283 5.836133 5.084407 41 H 8.352196 5.191126 2.597541 4.752723 5.393321 42 H 5.821932 3.149640 5.825198 4.845618 2.128084 43 H 2.452565 6.815105 11.105006 6.151106 6.682478 44 H 8.044062 6.188553 6.756350 4.634254 3.130033 45 H 4.439708 8.714470 12.666762 7.041152 8.080109 46 H 4.897780 7.386206 10.110492 3.881237 5.889542 47 H 6.780732 10.858201 14.517654 8.492893 9.729336 48 H 7.108163 9.844327 12.366011 6.147225 8.023831 6 7 8 9 10 6 N 0.000000 7 N 5.129823 0.000000 8 N 6.979120 2.254852 0.000000 9 N 7.612381 10.695698 12.765314 0.000000 10 C 3.202970 2.981007 4.424002 10.333097 0.000000 11 C 2.491290 4.471486 5.864495 10.045715 1.558402 12 C 3.549789 2.430094 3.603318 10.350803 1.548989 13 C 4.651900 3.361868 4.203082 11.779303 1.536036 14 C 3.034378 5.406960 6.926064 10.127349 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546890 16 C 5.509295 4.204497 4.387981 12.884833 2.574380 17 C 5.475416 3.645469 4.511207 12.166809 2.548321 18 C 1.379250 6.026483 7.801391 6.864872 4.410787 19 C 6.842170 5.098882 4.858605 14.183312 3.864265 20 C 6.814939 4.635697 4.969177 13.523119 3.842576 21 C 6.047960 2.199929 1.323503 12.298118 3.533848 22 C 2.314100 6.502034 7.984012 7.766374 4.791460 23 C 7.380465 5.253564 5.111388 14.448957 4.328487 24 C 2.458086 6.737593 8.668034 5.389379 5.515275 25 C 6.440164 1.321899 1.355336 11.800422 4.085013 26 C 3.735956 7.973060 9.819384 4.831777 6.818200 27 C 2.840959 6.460263 8.564395 4.832479 5.545701 28 C 4.873694 8.819363 10.745464 3.509287 7.911227 29 C 4.223576 7.473636 9.607521 3.509908 6.839754 30 C 5.069438 8.597651 10.649775 2.595193 7.921472 31 C 6.470616 9.728413 11.796181 1.159968 9.242895 32 H 3.327890 4.961263 5.978551 10.939909 2.140846 33 H 2.962061 2.720161 4.199037 9.365079 2.164534 34 H 3.988927 3.304957 3.917118 10.994578 2.197698 35 H 2.807872 5.334179 7.110250 9.346112 2.829651 36 H 4.068369 5.512144 6.830551 11.090766 2.771192 37 H 3.275106 6.411628 7.883624 10.194341 3.500348 38 H 3.768767 1.993185 4.083152 9.650577 1.934901 39 H 5.246343 3.541893 4.828574 11.462969 2.713068 40 H 7.577768 5.921293 5.385477 15.026336 4.725859 41 H 7.554437 5.219715 5.571431 13.929290 4.711314 42 H 6.373600 3.227732 2.152703 12.894039 3.924779 43 H 3.356631 7.350116 8.731306 7.731073 5.807639 44 H 7.161680 2.101098 2.150310 11.999320 4.923989 45 H 4.091006 8.429955 10.129634 5.633762 7.125672 46 H 2.471775 5.645260 7.815941 5.650268 4.742766 47 H 5.836453 9.800432 11.667046 3.491822 8.899248 48 H 4.855986 7.557986 9.746221 3.492574 7.152610 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839500 4.492048 17 C 3.566392 3.638963 1.394844 3.627520 4.912190 18 C 3.672707 4.410205 5.889780 4.293174 2.217647 19 C 4.448055 4.387811 2.448925 4.862395 5.831684 20 C 4.744010 4.798509 2.438489 4.688914 6.168098 21 C 4.829587 2.528447 3.456228 6.032829 5.413418 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075361 5.073683 2.792551 5.194210 6.529099 24 C 4.940782 5.521603 7.020516 5.352427 3.585841 25 C 5.612394 3.475025 4.082591 6.531209 6.171636 26 C 6.159982 6.701187 8.326040 6.588383 4.722535 27 C 5.225213 5.707832 7.007974 5.441355 4.126023 28 C 7.353713 7.814524 9.423605 7.673779 5.972428 29 C 6.586574 6.978012 8.276348 6.709200 5.510732 30 C 7.537882 7.935880 9.402867 7.727160 6.302620 31 C 8.918586 9.259413 10.704550 9.041150 7.719751 32 H 1.093397 2.820920 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071148 35 H 2.167379 4.190735 3.542102 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780128 3.754696 39 H 3.753463 3.880686 2.130288 3.631865 4.938103 40 H 5.161222 5.067868 3.424289 5.643449 6.474515 41 H 5.624893 5.706661 3.422490 5.391189 7.023711 42 H 4.987572 2.864246 3.752467 6.271982 5.568179 43 H 4.950374 5.420820 7.181147 5.813850 3.495997 44 H 6.467617 4.458131 4.880596 7.254557 7.021236 45 H 6.338691 6.919248 8.607016 6.861794 4.846123 46 H 4.581833 5.060509 6.146666 4.726431 3.725667 47 H 8.289204 8.740407 10.414998 8.629819 6.866149 48 H 7.053618 7.377427 8.512039 7.063576 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796357 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510826 4.147667 6.837631 4.230611 4.780761 22 C 6.655099 7.280234 1.367515 8.010442 8.550310 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899983 7.769319 1.475714 9.253540 9.142173 25 C 4.683044 4.173639 7.310935 5.294671 4.836385 26 C 9.123624 9.133868 2.510062 10.488928 10.501124 27 C 8.072798 7.528458 2.483908 9.379344 8.906637 28 C 10.312729 10.122475 3.780505 11.670747 11.502619 29 C 9.391472 8.693906 3.763538 10.679812 10.060451 30 C 10.434117 9.927460 4.269715 11.758914 11.304753 31 C 11.781792 11.146804 5.704917 13.091581 12.513644 32 H 2.751933 3.850045 4.310124 3.981668 4.820215 33 H 4.138133 4.472478 3.618183 5.461287 5.724491 34 H 2.923811 4.160707 4.696629 4.203033 5.158413 35 H 4.565798 3.833887 4.109525 5.587744 4.990370 36 H 3.377836 3.005264 5.356389 4.164638 3.854492 37 H 4.558881 4.630797 4.321850 5.527151 5.584716 38 H 3.997521 2.873330 4.912439 5.045681 4.187600 39 H 3.350684 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411922 4.634013 7.088817 4.058827 5.147558 43 H 7.572318 8.317313 2.212294 8.917384 9.574531 44 H 5.567532 4.712710 8.037171 6.062602 5.266651 45 H 9.261733 9.535064 2.740364 10.627617 10.875141 46 H 7.295619 6.557493 2.672965 8.560018 7.927331 47 H 11.252223 11.157561 4.654904 12.617889 12.535418 48 H 9.716695 8.764545 4.630725 10.951201 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793618 8.843797 0.000000 24 C 7.841154 2.537994 9.783004 0.000000 25 C 2.091132 7.715553 5.337631 8.014550 0.000000 26 C 8.966709 3.031829 11.090278 1.400497 9.217610 27 C 7.909742 3.763462 9.720924 1.400251 7.721289 28 C 9.996837 4.411923 12.188688 2.421671 10.036220 29 C 9.057226 4.946492 10.951195 2.421944 8.676146 30 C 10.038588 5.208145 12.127067 2.794187 9.791668 31 C 11.270411 6.619397 13.398731 4.229412 10.872011 32 H 4.832634 4.221261 4.845965 5.693920 5.970424 33 H 3.239208 3.840984 6.110761 4.615237 3.884415 34 H 2.644659 4.517348 5.147155 5.954875 4.136157 35 H 6.343089 4.880195 5.736287 4.917805 6.513315 36 H 6.020107 5.791851 4.338271 6.412940 6.495576 37 H 6.910562 4.657291 5.956005 5.393499 7.551897 38 H 3.705135 5.655939 5.087986 5.587582 3.185213 39 H 4.597542 7.261049 3.369264 7.389151 4.185252 40 H 4.720484 8.515665 2.161347 9.973198 6.024610 41 H 5.585741 9.420153 2.144185 9.811624 5.310989 42 H 1.080328 6.933972 4.875619 8.211523 3.150494 43 H 7.625560 1.079879 9.813996 2.942755 8.520066 44 H 3.135364 8.552920 5.900869 8.604945 1.080400 45 H 9.182620 2.744855 11.344055 2.162149 9.658295 46 H 7.220040 4.025246 8.806466 2.146489 6.912513 47 H 10.897017 5.075214 13.184310 3.404368 10.998757 48 H 9.324552 5.884780 11.092373 3.404938 8.705472 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148830 8.073798 7.527295 8.390851 33 H 5.755555 4.825459 6.829811 6.063849 6.962709 34 H 7.021077 6.359851 8.228129 7.669795 8.514612 35 H 6.211742 4.761030 7.162931 5.941562 7.047773 36 H 7.669649 6.422027 8.738487 7.660618 8.735772 37 H 6.492817 5.654182 7.607134 6.900821 7.786310 38 H 6.947029 5.176158 7.788342 6.252224 7.487632 39 H 8.782178 6.970316 9.663044 8.043111 9.335717 40 H 11.150585 10.206558 12.381132 11.534276 12.557979 41 H 11.193360 9.448703 12.122119 10.523915 11.818884 42 H 9.268757 8.446181 10.381121 9.651325 10.555613 43 H 2.929745 4.299362 4.258227 5.300115 5.283171 44 H 9.811721 8.161172 10.523032 8.996891 10.151614 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276987 3.312128 0.000000 34 H 9.878854 2.593860 1.778320 0.000000 35 H 8.297119 3.058463 4.282400 4.730456 0.000000 36 H 10.023420 2.492838 4.743555 4.531045 1.775912 37 H 9.105221 2.474573 4.897822 4.856647 1.774433 38 H 8.654502 4.034882 2.571811 3.478964 3.480641 39 H 10.486104 4.305568 4.508527 4.617701 3.518806 40 H 13.917352 4.512083 6.141395 4.678339 6.463619 41 H 12.964232 5.796013 6.571734 6.158341 5.545973 42 H 11.835704 4.756168 3.632457 2.540781 6.741895 43 H 6.623141 5.156666 4.671481 5.291628 5.938297 44 H 11.136748 6.907494 4.774630 5.187816 7.120303 45 H 4.583692 6.828606 6.010718 7.074218 6.644209 46 H 4.597577 5.588897 4.280288 5.824838 3.959065 47 H 2.675653 8.947845 7.744582 9.086276 8.163135 48 H 2.675796 8.059318 6.514466 8.172860 6.186732 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815212 0.000000 39 H 3.149881 4.689414 2.394780 0.000000 40 H 4.973069 6.181351 6.023021 4.948314 0.000000 41 H 4.518760 6.285520 4.734761 2.494155 4.297952 42 H 6.246240 7.042842 4.522383 5.255249 4.317014 43 H 6.830498 5.623963 6.644421 8.318922 9.355299 44 H 7.183232 8.308084 3.709125 4.560065 6.823417 45 H 7.949851 6.655696 7.499253 9.293989 11.201523 46 H 5.630061 5.099225 4.217481 5.943340 9.439526 47 H 9.706610 8.493293 8.834677 10.723934 13.291029 48 H 7.930772 7.348332 6.307444 8.008322 11.862940 41 42 43 44 45 41 H 0.000000 42 H 6.043203 0.000000 43 H 10.463361 7.604934 0.000000 44 H 5.541743 4.166382 9.360416 0.000000 45 H 11.636935 9.362735 2.295575 10.334114 0.000000 46 H 8.425463 7.825716 4.765787 7.322376 4.294798 47 H 13.175192 11.234711 4.715161 11.495791 2.454998 48 H 10.459447 10.012260 6.316049 8.902995 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627299 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 3103.0266986735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845785961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2815 2625. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000524 -0.000003369 -0.000002227 2 9 0.000000362 -0.000002217 -0.000000385 3 9 -0.000000339 0.000001938 0.000000410 4 8 -0.000000252 0.000001609 0.000000582 5 7 0.000000207 -0.000000855 0.000003216 6 7 0.000000061 -0.000000420 -0.000001561 7 7 0.000000039 0.000000620 0.000004037 8 7 0.000000221 -0.000000783 0.000005468 9 7 -0.000000399 0.000001854 -0.000000481 10 6 -0.000000055 0.000000186 0.000000174 11 6 0.000000029 -0.000000376 -0.000001723 12 6 0.000000250 -0.000001293 0.000001436 13 6 -0.000000101 0.000000632 0.000000238 14 6 -0.000000253 0.000001132 -0.000002986 15 6 0.000000172 -0.000001194 -0.000001808 16 6 0.000000122 -0.000000557 -0.000000051 17 6 -0.000000401 0.000002324 0.000000532 18 6 0.000000234 -0.000001474 -0.000001745 19 6 -0.000000002 -0.000000180 -0.000000017 20 6 -0.000000460 0.000002791 0.000000630 21 6 0.000000311 -0.000001665 0.000004020 22 6 0.000000500 -0.000003127 -0.000002092 23 6 -0.000000225 0.000001518 0.000000380 24 6 0.000000105 -0.000000772 -0.000001486 25 6 0.000000018 0.000000591 0.000005402 26 6 0.000000214 -0.000001703 -0.000001956 27 6 -0.000000175 0.000000851 -0.000000733 28 6 0.000000123 -0.000001081 -0.000001607 29 6 -0.000000367 0.000001573 -0.000000570 30 6 -0.000000201 0.000000575 -0.000000934 31 6 -0.000000005 0.000001415 -0.000000826 32 1 0.000000191 -0.000001365 -0.000002105 33 1 0.000000281 -0.000001445 0.000001565 34 1 0.000000443 -0.000002494 0.000001052 35 1 -0.000000414 0.000002107 -0.000002642 36 1 -0.000000349 0.000001690 -0.000002966 37 1 -0.000000198 0.000000679 -0.000004311 38 1 -0.000000258 0.000001749 0.000001859 39 1 -0.000000541 0.000003297 0.000000767 40 1 0.000000199 -0.000001150 -0.000000203 41 1 -0.000000682 0.000004096 0.000000899 42 1 0.000000534 -0.000002787 0.000003615 43 1 0.000000673 -0.000004225 -0.000002243 44 1 -0.000000137 0.000001589 0.000006374 45 1 0.000000465 -0.000002976 -0.000002527 46 1 -0.000000278 0.000001611 -0.000000431 47 1 0.000000284 -0.000001772 -0.000002054 48 1 -0.000000472 0.000002852 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001755 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 0.000000035 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 2.64D-11 DEPred=-8.00D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.23556494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75684 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00001 0.00001 1.35652 D8 3.03735 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00993 D10 -1.02818 -0.00000 0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D13 1.97290 -0.00000 0.00000 -0.00002 -0.00002 1.97289 D14 -2.22410 -0.00000 0.00000 -0.00002 -0.00002 -2.22412 D15 -0.16081 -0.00000 0.00000 -0.00002 -0.00002 -0.16083 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 -0.00000 0.00000 -0.00001 -0.00001 -0.92017 D31 1.25126 -0.00000 0.00000 -0.00001 -0.00001 1.25126 D32 -2.98623 -0.00000 0.00000 -0.00001 -0.00001 -2.98624 D33 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D34 -0.81951 -0.00000 0.00000 -0.00001 -0.00001 -0.81951 D35 1.22618 -0.00000 0.00000 -0.00001 -0.00001 1.22618 D36 1.17584 -0.00000 0.00000 -0.00000 -0.00000 1.17584 D37 -2.93592 -0.00000 0.00000 -0.00001 -0.00001 -2.93592 D38 -0.89023 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D39 1.23061 -0.00000 0.00000 -0.00000 -0.00000 1.23060 D40 -0.85353 -0.00000 0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 0.00000 0.00000 -0.00000 -0.00000 -2.99784 D43 1.20122 -0.00000 0.00000 -0.00000 -0.00000 1.20121 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 -0.00000 0.00000 -0.00000 -0.00000 -0.88771 D46 -2.97184 -0.00000 0.00000 -0.00000 -0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 -0.00000 -0.00000 1.20419 D48 -3.07064 -0.00000 0.00000 -0.00000 -0.00000 -3.07064 D49 0.06470 -0.00000 0.00000 -0.00001 -0.00001 0.06470 D50 1.14976 -0.00000 0.00000 -0.00000 -0.00000 1.14975 D51 -1.99808 -0.00000 0.00000 -0.00001 -0.00001 -1.99809 D52 -0.96892 -0.00000 0.00000 -0.00000 -0.00000 -0.96893 D53 2.16642 -0.00000 0.00000 -0.00001 -0.00001 2.16641 D54 1.11855 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 0.00000 0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00000 -0.00000 -3.12403 D61 1.05684 -0.00000 0.00000 -0.00000 -0.00000 1.05684 D62 -1.03097 -0.00000 0.00000 -0.00000 -0.00000 -1.03097 D63 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 D64 -1.22184 -0.00000 0.00000 -0.00000 -0.00000 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-3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92657 0.00000 0.00000 0.00001 0.00001 -2.92656 D90 0.21666 0.00000 0.00000 0.00001 0.00001 0.21667 D91 0.22975 0.00000 0.00000 0.00001 0.00001 0.22976 D92 -2.91020 -0.00000 0.00000 0.00001 0.00001 -2.91020 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02416 -0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.355606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702597 2.596032 2 9 0 -3.549748 -0.996965 1.767313 3 9 0 -6.992059 -0.956242 -1.398064 4 8 0 -0.814853 0.235627 -1.266405 5 7 0 -2.118015 2.018918 0.700443 6 7 0 1.555451 -1.053178 0.250006 7 7 0 -1.848174 2.725571 -0.421884 8 7 0 -3.657591 3.572022 0.624010 9 7 0 8.632076 0.992205 -1.669924 10 6 0 -1.513920 -0.222728 -0.135127 11 6 0 -0.878885 -1.581452 0.288213 12 6 0 -1.366054 0.817225 1.003293 13 6 0 -2.998718 -0.432969 -0.467664 14 6 0 -0.818762 -2.562035 -0.887494 15 6 0 0.489172 -1.409242 0.897565 16 6 0 -3.943090 -0.804540 0.487818 17 6 0 -3.470885 -0.248738 -1.767167 18 6 0 2.658567 -0.984782 1.075105 19 6 0 -5.286272 -0.986608 0.208957 20 6 0 -4.810120 -0.420882 -2.100118 21 6 0 -3.202449 2.529610 1.300680 22 6 0 2.416983 -1.301243 2.383381 23 6 0 -5.695597 -0.786905 -1.100055 24 6 0 3.953525 -0.574081 0.498789 25 6 0 -2.798477 3.644452 -0.421750 26 6 0 5.151761 -0.726265 1.207634 27 6 0 3.989683 -0.017081 -0.785402 28 6 0 6.357025 -0.323070 0.655864 29 6 0 5.189589 0.387613 -1.348670 30 6 0 6.378894 0.237038 -0.626890 31 6 0 7.624978 0.654408 -1.203908 32 1 0 -1.530675 -1.998298 1.060822 33 1 0 -0.311740 1.081040 1.105904 34 1 0 -1.733474 0.429151 1.952150 35 1 0 -0.159694 -2.178685 -1.667193 36 1 0 -1.814745 -2.714466 -1.309967 37 1 0 -0.436457 -3.527443 -0.547877 38 1 0 -1.011847 1.182625 -1.366691 39 1 0 -2.757861 0.030884 -2.532840 40 1 0 -5.983276 -1.271859 0.986445 41 1 0 -5.164095 -0.275438 -3.113370 42 1 0 -3.611592 2.120374 2.212949 43 1 0 3.101841 -1.308106 3.218283 44 1 0 -2.866368 4.390526 -1.200230 45 1 0 5.152421 -1.174037 2.195134 46 1 0 3.063268 0.096575 -1.335627 47 1 0 7.280159 -0.445669 1.210642 48 1 0 5.209144 0.820554 -2.342341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754650 4.676621 0.000000 4 O 4.600364 4.266425 6.292516 0.000000 5 N 5.073522 3.504800 6.083717 2.957507 0.000000 6 N 2.560130 5.326203 8.705485 3.094974 4.809888 7 N 5.960906 4.641682 6.400643 2.825030 1.353436 8 N 7.158783 4.711095 5.976005 4.773506 2.188211 9 N 9.348246 12.812815 15.747506 9.485764 11.056095 10 C 3.851180 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108516 6.372230 2.392219 3.829888 12 C 3.662964 2.939988 6.368958 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920989 4.117734 6.399129 2.823207 5.019435 15 C 1.745161 4.152025 7.838619 3.014770 4.311446 16 C 5.233944 1.352351 3.588283 3.734316 3.368683 17 C 6.250858 3.613670 3.610466 2.745884 3.614086 18 C 2.534431 6.246797 9.962528 4.363108 5.654938 19 C 6.542101 2.333259 2.343746 4.864580 4.394610 20 C 7.399414 4.108216 2.353794 4.133793 4.587286 21 C 5.942287 3.574226 5.813392 4.189618 1.340555 22 C 1.715644 6.006163 10.146350 5.111523 5.867023 23 C 7.497151 3.587561 1.341007 4.989479 4.890145 24 C 3.981742 7.621489 11.115301 5.148686 6.605143 25 C 7.097809 5.186440 6.301247 4.033398 2.089188 26 C 4.705953 8.723690 12.422355 6.530435 7.787356 27 C 4.968844 8.019946 11.038842 4.835162 6.607344 28 C 6.079921 9.991677 13.521005 7.446012 8.792793 29 C 6.287151 9.380960 12.255648 6.006928 7.762802 30 C 6.759635 10.287512 13.446226 7.222117 8.782618 31 C 8.190718 11.680312 14.706789 8.450445 10.020696 32 H 2.775467 2.361874 6.079368 3.304362 4.075888 33 H 3.335150 3.903878 7.419369 2.568209 2.075246 34 H 3.345011 2.316640 6.387172 3.352673 2.059613 35 H 4.387743 4.968376 6.946078 2.533528 5.201980 36 H 4.787817 3.928066 5.468427 3.115242 5.151568 37 H 3.827775 4.632062 7.092941 3.849696 5.928580 38 H 5.213079 4.584053 6.351273 0.972456 2.489184 39 H 6.457835 4.491646 4.493391 2.328317 3.849130 40 H 6.948565 2.570483 2.608283 5.836133 5.084413 41 H 8.352200 5.191126 2.597541 4.752723 5.393314 42 H 5.821943 3.149638 5.825164 4.845609 2.128084 43 H 2.452565 6.815112 11.105012 6.151100 6.682478 44 H 8.044056 6.188568 6.756359 4.634250 3.130033 45 H 4.439709 8.714478 12.666764 7.041148 8.080118 46 H 4.897779 7.386207 10.110486 3.881231 5.889540 47 H 6.780733 10.858209 14.517653 8.492888 9.729346 48 H 7.108162 9.844329 12.366002 6.147220 8.023831 6 7 8 9 10 6 N 0.000000 7 N 5.129820 0.000000 8 N 6.979123 2.254852 0.000000 9 N 7.612381 10.695692 12.765324 0.000000 10 C 3.202970 2.981010 4.423995 10.333098 0.000000 11 C 2.491290 4.471488 5.864491 10.045715 1.558402 12 C 3.549795 2.430093 3.603318 10.350813 1.548989 13 C 4.651900 3.361878 4.203072 11.779301 1.536036 14 C 3.034377 5.406964 6.926055 10.127347 2.553754 15 C 1.297330 4.929586 6.487177 8.869376 2.546890 16 C 5.509295 4.204512 4.387978 12.884834 2.574380 17 C 5.475415 3.645475 4.511185 12.166802 2.548321 18 C 1.379250 6.026476 7.801397 6.864873 4.410786 19 C 6.842170 5.098898 4.858599 14.183311 3.864265 20 C 6.814938 4.635705 4.969152 13.523111 3.842575 21 C 6.047967 2.199929 1.323503 12.298134 3.533841 22 C 2.314100 6.502024 7.984018 7.766374 4.791459 23 C 7.380465 5.253576 5.111371 14.448951 4.328487 24 C 2.458086 6.737586 8.668041 5.389379 5.515275 25 C 6.440161 1.321899 1.355336 11.800419 4.085011 26 C 3.735956 7.973054 9.819397 4.831778 6.818201 27 C 2.840959 6.460252 8.564396 4.832479 5.545701 28 C 4.873694 8.819357 10.745477 3.509287 7.911228 29 C 4.223576 7.473626 9.607523 3.509909 6.839754 30 C 5.069438 8.597644 10.649783 2.595193 7.921473 31 C 6.470616 9.728406 11.796190 1.159968 9.242895 32 H 3.327890 4.961266 5.978548 10.939909 2.140847 33 H 2.962068 2.720156 4.199039 9.365092 2.164534 34 H 3.988937 3.304957 3.917119 10.994594 2.197698 35 H 2.807872 5.334182 7.110241 9.346111 2.829651 36 H 4.068368 5.512152 6.830540 11.090765 2.771192 37 H 3.275104 6.411631 7.883617 10.194337 3.500348 38 H 3.768759 1.993185 4.083144 9.650568 1.934902 39 H 5.246341 3.541893 4.828547 11.462959 2.713068 40 H 7.577769 5.921310 5.385476 15.026337 4.725859 41 H 7.554435 5.219721 5.571401 13.929279 4.711314 42 H 6.373611 3.227732 2.152703 12.894064 3.924769 43 H 3.356631 7.350104 8.731313 7.731074 5.807638 44 H 7.161674 2.101098 2.150310 11.999309 4.923989 45 H 4.091005 8.429951 10.129650 5.633763 7.125673 46 H 2.471776 5.645247 7.815936 5.650268 4.742764 47 H 5.836452 9.800428 11.667063 3.491822 8.899249 48 H 4.855986 7.557975 9.746219 3.492574 7.152609 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910755 3.075937 0.000000 15 C 1.507497 2.900034 3.870703 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839492 4.492049 17 C 3.566395 3.638960 1.394844 3.627523 4.912191 18 C 3.672707 4.410211 5.889780 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862389 5.831686 20 C 4.744013 4.798506 2.438489 4.688916 6.168100 21 C 4.829583 2.528447 3.456214 6.032820 5.413421 22 C 3.915481 4.550156 6.181600 4.770562 2.436343 23 C 5.075362 5.073681 2.792551 5.194207 6.529100 24 C 4.940782 5.521611 7.020515 5.352426 3.585841 25 C 5.612393 3.475024 4.082593 6.531207 6.171633 26 C 6.159981 6.701196 8.326041 6.588380 4.722535 27 C 5.225213 5.707838 7.007972 5.441356 4.126023 28 C 7.353712 7.814534 9.423605 7.673776 5.972427 29 C 6.586575 6.978019 8.276345 6.709201 5.510732 30 C 7.537882 7.935889 9.402865 7.727158 6.302620 31 C 8.918585 9.259422 10.704548 9.041148 7.719751 32 H 1.093397 2.820918 2.634706 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183623 2.624189 34 H 2.746185 1.089004 2.863493 4.224627 3.071155 35 H 2.167379 4.190737 3.542097 1.090530 2.755186 36 H 2.171114 4.245626 2.704903 1.092567 3.447440 37 H 2.163717 4.705999 4.018381 1.092479 2.726329 38 H 3.224362 2.424006 2.714047 3.780131 3.754689 39 H 3.753468 3.880682 2.130288 3.631873 4.938104 40 H 5.161220 5.067869 3.424289 5.643440 6.474517 41 H 5.624897 5.706657 3.422490 5.391194 7.023713 42 H 4.987566 2.864246 3.752447 6.271969 5.568186 43 H 4.950374 5.420821 7.181148 5.813851 3.495997 44 H 6.467616 4.458130 4.880601 7.254556 7.021232 45 H 6.338690 6.919258 8.607017 6.861790 4.846122 46 H 4.581834 5.060512 6.146662 4.726435 3.725668 47 H 8.289203 8.740418 10.414999 8.629815 6.866149 48 H 7.053619 7.377432 8.512035 7.063578 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796355 0.000000 19 C 1.383854 2.783011 7.991914 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510819 4.147645 6.837641 4.230599 4.780736 22 C 6.655103 7.280234 1.367515 8.010447 8.550311 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899985 7.769316 1.475714 9.253542 9.142169 25 C 4.683053 4.173632 7.310931 5.294680 4.836380 26 C 9.123627 9.133865 2.510062 10.488931 10.501121 27 C 8.072798 7.528452 2.483908 9.379343 8.906630 28 C 10.312731 10.122471 3.780505 11.670749 11.502615 29 C 9.391471 8.693899 3.763538 10.679810 10.060443 30 C 10.434118 9.927454 4.269715 11.758914 11.304746 31 C 11.781794 11.146798 5.704917 13.091581 12.513636 32 H 2.751933 3.850051 4.310124 3.981670 4.820222 33 H 4.138134 4.472476 3.618188 5.461287 5.724489 34 H 2.923810 4.160703 4.696641 4.203031 5.158409 35 H 4.565789 3.833885 4.109525 5.587735 4.990367 36 H 3.377825 3.005270 5.356389 4.164628 3.854496 37 H 4.558875 4.630802 4.321848 5.527146 5.584720 38 H 3.997527 2.873334 4.912429 5.045687 4.187604 39 H 3.350683 1.082981 6.586846 3.865955 2.145485 40 H 2.151598 3.865393 8.647065 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411904 4.633984 7.088834 4.058802 5.147523 43 H 7.572323 8.317313 2.212293 8.917390 9.574533 44 H 5.567544 4.712708 8.037162 6.062616 5.266651 45 H 9.261737 9.535062 2.740364 10.627622 10.875140 46 H 7.295617 6.557486 2.672965 8.560015 7.927323 47 H 11.252226 11.157557 4.654904 12.617892 12.535414 48 H 9.716693 8.764537 4.630725 10.951197 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793598 8.843801 0.000000 24 C 7.841166 2.537994 9.783003 0.000000 25 C 2.091132 7.715548 5.337633 8.014546 0.000000 26 C 8.966727 3.031830 11.090278 1.400496 9.217610 27 C 7.909749 3.763462 9.720919 1.400251 7.721280 28 C 9.996855 4.411924 12.188687 2.421671 10.036219 29 C 9.057235 4.946492 10.951190 2.421944 8.676138 30 C 10.038603 5.208145 12.127063 2.794187 9.791664 31 C 11.270426 6.619397 13.398726 4.229412 10.872007 32 H 4.832629 4.221262 4.845971 5.693920 5.970425 33 H 3.239212 3.840982 6.110760 4.615246 3.884414 34 H 2.644660 4.517357 5.147151 5.954888 4.136157 35 H 6.343080 4.880196 5.736280 4.917805 6.513312 36 H 6.020094 5.791852 4.338267 6.412939 6.495576 37 H 6.910555 4.657291 5.956005 5.393497 7.551896 38 H 3.705128 5.655927 5.087991 5.587571 3.185208 39 H 4.597517 7.261047 3.369265 7.389145 4.185239 40 H 4.720478 8.515671 2.161347 9.973200 6.024623 41 H 5.585713 9.420153 2.144185 9.811619 5.310980 42 H 1.080328 6.933991 4.875586 8.211543 3.150495 43 H 7.625571 1.079879 9.814000 2.942755 8.520060 44 H 3.135364 8.552911 5.900878 8.604936 1.080400 45 H 9.182641 2.744857 11.344057 2.162149 9.658297 46 H 7.220041 4.025245 8.806461 2.146489 6.912500 47 H 10.897039 5.075215 13.184309 3.404368 10.998759 48 H 9.324557 5.884780 11.092365 3.404938 8.705461 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804012 6.148831 8.073797 7.527295 8.390851 33 H 5.755565 4.825468 6.829823 6.063859 6.962721 34 H 7.021093 6.359861 8.228145 7.669807 8.514627 35 H 6.211740 4.761031 7.162928 5.941563 7.047772 36 H 7.669646 6.422028 8.738484 7.660619 8.735771 37 H 6.492812 5.654183 7.607129 6.900821 7.786307 38 H 6.947019 5.176146 7.788333 6.252213 7.487622 39 H 8.782172 6.970308 9.663037 8.043101 9.335708 40 H 11.150590 10.206558 12.381136 11.534276 12.557980 41 H 11.193355 9.448695 12.122112 10.523905 11.818875 42 H 9.268784 8.446194 10.381149 9.651341 10.555636 43 H 2.929747 4.299360 4.258228 5.300114 5.283171 44 H 9.811714 8.161158 10.523024 8.996876 10.151603 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277000 3.312123 0.000000 34 H 9.878870 2.593858 1.778320 0.000000 35 H 8.297118 3.058463 4.282405 4.730458 0.000000 36 H 10.023419 2.492837 4.743556 4.531042 1.775912 37 H 9.105218 2.474573 4.897822 4.856647 1.774433 38 H 8.654493 4.034882 2.571808 3.478962 3.480643 39 H 10.486095 4.305575 4.508525 4.617697 3.518809 40 H 13.917354 4.512084 6.141395 4.678337 6.463609 41 H 12.964222 5.796022 6.571732 6.158336 5.545972 42 H 11.835729 4.756161 3.632464 2.540783 6.741885 43 H 6.623141 5.156666 4.671477 5.291637 5.938299 44 H 11.136737 6.907495 4.774628 5.187816 7.120300 45 H 4.583693 6.828605 6.010728 7.074235 6.644205 46 H 4.597577 5.588898 4.280295 5.824845 3.959070 47 H 2.675654 8.947844 7.744594 9.086294 8.163131 48 H 2.675796 8.059318 6.514476 8.172869 6.186735 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815213 0.000000 39 H 3.149895 4.689424 2.394781 0.000000 40 H 4.973055 6.181343 6.023027 4.948314 0.000000 41 H 4.518768 6.285527 4.734765 2.494155 4.297952 42 H 6.246221 7.042832 4.522375 5.255220 4.316994 43 H 6.830499 5.623964 6.644408 8.318920 9.355307 44 H 7.183235 8.308084 3.709121 4.560054 6.823435 45 H 7.949847 6.655689 7.499244 9.293984 11.201529 46 H 5.630065 5.099229 4.217468 5.943331 9.439523 47 H 9.706606 8.493286 8.834668 10.723928 13.291034 48 H 7.930775 7.348333 6.307433 8.008311 11.862937 41 42 43 44 45 41 H 0.000000 42 H 6.043166 0.000000 43 H 10.463361 7.604956 0.000000 44 H 5.541739 4.166382 9.360404 0.000000 45 H 11.636933 9.362766 2.295579 10.334110 0.000000 46 H 8.425454 7.825722 4.765785 7.322358 4.294798 47 H 13.175186 11.234743 4.715163 11.495786 2.454998 48 H 10.459435 10.012272 6.316047 8.902977 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627299 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 3103.0268196937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846995930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. 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 2391 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3060 377. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000539 -0.000003373 -0.000002216 2 9 0.000000367 -0.000002191 -0.000000377 3 9 -0.000000249 0.000001936 0.000000447 4 8 -0.000000213 0.000001586 0.000000664 5 7 0.000000170 -0.000001010 0.000003032 6 7 0.000000056 -0.000000348 -0.000001599 7 7 -0.000000071 0.000000545 0.000003869 8 7 0.000000381 -0.000000745 0.000005583 9 7 -0.000000314 0.000001926 -0.000000503 10 6 0.000000023 0.000000204 0.000000095 11 6 0.000000018 -0.000000413 -0.000001762 12 6 0.000000338 -0.000001334 0.000001537 13 6 -0.000000073 0.000000688 0.000000202 14 6 -0.000000248 0.000001119 -0.000003005 15 6 0.000000162 -0.000001181 -0.000001772 16 6 0.000000010 -0.000000584 0.000000045 17 6 -0.000000412 0.000002324 0.000000507 18 6 0.000000180 -0.000001520 -0.000001730 19 6 0.000000075 -0.000000147 0.000000027 20 6 -0.000000470 0.000002764 0.000000656 21 6 0.000000294 -0.000001386 0.000004166 22 6 0.000000497 -0.000003157 -0.000002078 23 6 -0.000000329 0.000001536 0.000000273 24 6 0.000000118 -0.000000759 -0.000001457 25 6 -0.000000056 0.000000526 0.000005414 26 6 0.000000277 -0.000001745 -0.000001948 27 6 -0.000000153 0.000000922 -0.000000822 28 6 0.000000149 -0.000000996 -0.000001732 29 6 -0.000000229 0.000001555 -0.000000494 30 6 -0.000000113 0.000000644 -0.000001005 31 6 -0.000000345 0.000001228 -0.000000661 32 1 0.000000165 -0.000001331 -0.000002111 33 1 0.000000293 -0.000001424 0.000001588 34 1 0.000000426 -0.000002507 0.000001056 35 1 -0.000000401 0.000002119 -0.000002654 36 1 -0.000000337 0.000001692 -0.000002963 37 1 -0.000000200 0.000000690 -0.000004314 38 1 -0.000000309 0.000001744 0.000001854 39 1 -0.000000559 0.000003255 0.000000742 40 1 0.000000182 -0.000001135 -0.000000208 41 1 -0.000000669 0.000004074 0.000000892 42 1 0.000000569 -0.000002786 0.000003611 43 1 0.000000681 -0.000004238 -0.000002246 44 1 -0.000000152 0.000001554 0.000006366 45 1 0.000000455 -0.000002983 -0.000002518 46 1 -0.000000290 0.000001594 -0.000000437 47 1 0.000000260 -0.000001769 -0.000002048 48 1 -0.000000491 0.000002839 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001754 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 0.000000051 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.96D-11 DEPred=-6.36D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.06069720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 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2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 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0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.021348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702610 2.596024 2 9 0 -3.549742 -0.996936 1.767321 3 9 0 -6.992067 -0.956244 -1.398042 4 8 0 -0.814858 0.235617 -1.266423 5 7 0 -2.118008 2.018917 0.700428 6 7 0 1.555450 -1.053179 0.250002 7 7 0 -1.848193 2.725557 -0.421913 8 7 0 -3.657568 3.572037 0.624027 9 7 0 8.632077 0.992226 -1.669899 10 6 0 -1.513920 -0.222731 -0.135139 11 6 0 -0.878886 -1.581455 0.288202 12 6 0 -1.366043 0.817226 1.003276 13 6 0 -2.998720 -0.432970 -0.467666 14 6 0 -0.818761 -2.562039 -0.887505 15 6 0 0.489170 -1.409247 0.897557 16 6 0 -3.943089 -0.804526 0.487825 17 6 0 -3.470892 -0.248755 -1.767170 18 6 0 2.658564 -0.984787 1.075103 19 6 0 -5.286273 -0.986593 0.208972 20 6 0 -4.810129 -0.420900 -2.100113 21 6 0 -3.202417 2.529628 1.300694 22 6 0 2.416978 -1.301255 2.383377 23 6 0 -5.695603 -0.786907 -1.100041 24 6 0 3.953523 -0.574082 0.498792 25 6 0 -2.798486 3.644448 -0.421760 26 6 0 5.151758 -0.726280 1.207634 27 6 0 3.989681 -0.017062 -0.785391 28 6 0 6.357024 -0.323080 0.655870 29 6 0 5.189588 0.387636 -1.348653 30 6 0 6.378893 0.237048 -0.626876 31 6 0 7.624978 0.654423 -1.203888 32 1 0 -1.530679 -1.998300 1.060811 33 1 0 -0.311727 1.081041 1.105876 34 1 0 -1.733454 0.429155 1.952138 35 1 0 -0.159690 -2.178691 -1.667201 36 1 0 -1.814744 -2.714468 -1.309981 37 1 0 -0.436461 -3.527448 -0.547886 38 1 0 -1.011862 1.182613 -1.366718 39 1 0 -2.757871 0.030853 -2.532850 40 1 0 -5.983275 -1.271831 0.986467 41 1 0 -5.164108 -0.275470 -3.113365 42 1 0 -3.611538 2.120404 2.212979 43 1 0 3.101835 -1.308121 3.218280 44 1 0 -2.866393 4.390514 -1.200245 45 1 0 5.152418 -1.174069 2.195127 46 1 0 3.063267 0.096604 -1.335613 47 1 0 7.280158 -0.445690 1.210645 48 1 0 5.209144 0.820593 -2.342317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754639 4.676620 0.000000 4 O 4.600373 4.266425 6.292517 0.000000 5 N 5.073526 3.504781 6.083716 2.957509 0.000000 6 N 2.560130 5.326199 8.705486 3.094980 4.809881 7 N 5.960922 4.641656 6.400619 2.825027 1.353436 8 N 7.158779 4.711079 5.976033 4.773521 2.188210 9 N 9.348245 12.812804 15.747517 9.485769 11.056078 10 C 3.851183 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372228 2.392219 3.829887 12 C 3.662967 2.939981 6.368960 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855144 14 C 3.920987 4.117754 6.399134 2.823203 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233937 1.352351 3.588283 3.734316 3.368672 17 C 6.250855 3.613671 3.610466 2.745885 3.614093 18 C 2.534430 6.246789 9.962526 4.363116 5.654932 19 C 6.542091 2.333259 2.343746 4.864580 4.394601 20 C 7.399408 4.108216 2.353794 4.133794 4.587293 21 C 5.942279 3.574217 5.813426 4.189632 1.340555 22 C 1.715644 6.006153 10.146343 5.111534 5.867023 23 C 7.497142 3.587561 1.341007 4.989480 4.890145 24 C 3.981741 7.621480 11.115303 5.148694 6.605134 25 C 7.097818 5.186416 6.301239 4.033405 2.089188 26 C 4.705953 8.723681 12.422355 6.530445 7.787353 27 C 4.968844 8.019937 11.038849 4.835166 6.607324 28 C 6.079920 9.991667 13.521008 7.446021 8.792787 29 C 6.287151 9.380950 12.255658 6.006933 7.762781 30 C 6.759634 10.287501 13.446234 7.222124 8.782604 31 C 8.190717 11.680300 14.706799 8.450452 10.020681 32 H 2.775466 2.361885 6.079358 3.304361 4.075888 33 H 3.335165 3.903874 7.419371 2.568206 2.075247 34 H 3.345004 2.316634 6.387177 3.352672 2.059612 35 H 4.387740 4.968393 6.946092 2.533526 5.201979 36 H 4.787815 3.928094 5.468435 3.115232 5.151568 37 H 3.827771 4.632083 7.092942 3.849694 5.928580 38 H 5.213096 4.584045 6.351262 0.972456 2.489188 39 H 6.457833 4.491646 4.493391 2.328318 3.849144 40 H 6.948554 2.570484 2.608282 5.836133 5.084400 41 H 8.352193 5.191126 2.597541 4.752724 5.393325 42 H 5.821925 3.149641 5.825222 4.845625 2.128084 43 H 2.452565 6.815100 11.105003 6.151111 6.682479 44 H 8.044068 6.188540 6.756340 4.634257 3.130033 45 H 4.439708 8.714469 12.666760 7.041159 8.080122 46 H 4.897779 7.386198 10.110495 3.881232 5.889513 47 H 6.780732 10.858199 14.517655 8.492899 9.729344 48 H 7.108162 9.844319 12.366016 6.147223 8.023805 6 7 8 9 10 6 N 0.000000 7 N 5.129825 0.000000 8 N 6.979118 2.254852 0.000000 9 N 7.612381 10.695698 12.765300 0.000000 10 C 3.202969 2.981003 4.424006 10.333095 0.000000 11 C 2.491290 4.471485 5.864498 10.045715 1.558402 12 C 3.549783 2.430094 3.603318 10.350792 1.548989 13 C 4.651900 3.361860 4.203089 11.779303 1.536036 14 C 3.034379 5.406956 6.926070 10.127353 2.553754 15 C 1.297330 4.929592 6.487176 8.869376 2.546890 16 C 5.509294 4.204486 4.387981 12.884832 2.574380 17 C 5.475417 3.645464 4.511222 12.166813 2.548321 18 C 1.379249 6.026489 7.801387 6.864872 4.410786 19 C 6.842170 5.098870 4.858607 14.183312 3.864265 20 C 6.814940 4.635690 4.969193 13.523125 3.842576 21 C 6.047955 2.199929 1.323503 12.298100 3.533853 22 C 2.314100 6.502042 7.984009 7.766373 4.791461 23 C 7.380466 5.253553 5.111397 14.448960 4.328487 24 C 2.458086 6.737597 8.668027 5.389379 5.515274 25 C 6.440165 1.321899 1.355336 11.800419 4.085013 26 C 3.735955 7.973075 9.819388 4.831778 6.818201 27 C 2.840961 6.460251 8.564375 4.832479 5.545697 28 C 4.873693 8.819375 10.745465 3.509287 7.911227 29 C 4.223578 7.473626 9.607500 3.509908 6.839750 30 C 5.069438 8.597653 10.649764 2.595193 7.921471 31 C 6.470616 9.728414 11.796169 1.159968 9.242893 32 H 3.327890 4.961261 5.978553 10.939909 2.140846 33 H 2.962054 2.720165 4.199035 9.365065 2.164534 34 H 3.988919 3.304957 3.917116 10.994564 2.197698 35 H 2.807873 5.334176 7.110257 9.346116 2.829652 36 H 4.068370 5.512137 6.830559 11.090770 2.771191 37 H 3.275109 6.411625 7.883629 10.194348 3.500348 38 H 3.768772 1.993184 4.083157 9.650581 1.934900 39 H 5.246344 3.541892 4.828593 11.462976 2.713068 40 H 7.577768 5.921279 5.385474 15.026335 4.725859 41 H 7.554438 5.219710 5.571451 13.929298 4.711315 42 H 6.373592 3.227732 2.152702 12.894015 3.924786 43 H 3.356631 7.350125 8.731302 7.731071 5.807640 44 H 7.161683 2.101098 2.150310 11.999322 4.923988 45 H 4.091003 8.429978 10.129646 5.633763 7.125675 46 H 2.471779 5.645235 7.815910 5.650268 4.742758 47 H 5.836451 9.800451 11.667052 3.491822 8.899250 48 H 4.855989 7.557966 9.746191 3.492573 7.152604 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167461 3.088192 1.393862 3.839506 4.492047 17 C 3.566390 3.638966 1.394844 3.627518 4.912189 18 C 3.672707 4.410201 5.889779 4.293174 2.217647 19 C 4.448056 4.387810 2.448925 4.862402 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829590 2.528447 3.456237 6.032835 5.413415 22 C 3.915481 4.550153 6.181598 4.770561 2.436343 23 C 5.075361 5.073683 2.792551 5.194213 6.529098 24 C 4.940782 5.521596 7.020516 5.352428 3.585841 25 C 5.612395 3.475025 4.082589 6.531210 6.171637 26 C 6.159980 6.701188 8.326041 6.588378 4.722534 27 C 5.225215 5.707815 7.007973 5.441365 4.126024 28 C 7.353712 7.814522 9.423606 7.673776 5.972427 29 C 6.586577 6.977995 8.276347 6.709210 5.510733 30 C 7.537883 7.935870 9.402867 7.727163 6.302620 31 C 8.918586 9.259403 10.704551 9.041153 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110314 33 H 2.842384 1.091654 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190734 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726330 38 H 3.224363 2.424009 2.714039 3.780126 3.754701 39 H 3.753459 3.880690 2.130288 3.631858 4.938103 40 H 5.161224 5.067866 3.424289 5.643457 6.474514 41 H 5.624890 5.706664 3.422490 5.391186 7.023710 42 H 4.987576 2.864245 3.752482 6.271991 5.568175 43 H 4.950375 5.420819 7.181146 5.813850 3.495997 44 H 6.467617 4.458131 4.880592 7.254556 7.021239 45 H 6.338687 6.919256 8.607017 6.861782 4.846120 46 H 4.581837 5.060483 6.146663 4.726450 3.725670 47 H 8.289201 8.740409 10.415000 8.629812 6.866148 48 H 7.053622 7.377404 8.512037 7.063591 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796358 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510830 4.147684 6.837624 4.230617 4.780779 22 C 6.655097 7.280234 1.367515 8.010438 8.550309 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899982 7.769321 1.475714 9.253539 9.142175 25 C 4.683036 4.173642 7.310937 5.294662 4.836387 26 C 9.123623 9.133870 2.510062 10.488927 10.501126 27 C 8.072795 7.528461 2.483908 9.379343 8.906640 28 C 10.312728 10.122478 3.780505 11.670746 11.502622 29 C 9.391469 8.693909 3.763538 10.679811 10.060456 30 C 10.434115 9.927464 4.269714 11.758913 11.304758 31 C 11.781791 11.146809 5.704917 13.091581 12.513650 32 H 2.751933 3.850040 4.310124 3.981667 4.820210 33 H 4.138132 4.472479 3.618179 5.461286 5.724492 34 H 2.923810 4.160709 4.696621 4.203033 5.158416 35 H 4.565805 3.833889 4.109524 5.587752 4.990373 36 H 3.377846 3.005260 5.356389 4.164647 3.854490 37 H 4.558887 4.630794 4.321851 5.527156 5.584713 38 H 3.997517 2.873326 4.912447 5.045675 4.187596 39 H 3.350684 1.082981 6.586851 3.865955 2.145485 40 H 2.151598 3.865393 8.647059 1.082437 3.409886 41 H 3.839188 2.163316 8.901718 3.399786 1.083112 42 H 3.411934 4.634035 7.088805 4.058843 5.147583 43 H 7.572315 8.317313 2.212293 8.917380 9.574531 44 H 5.567521 4.712711 8.037176 6.062589 5.266648 45 H 9.261732 9.535065 2.740363 10.627616 10.875141 46 H 7.295614 6.557495 2.672965 8.560016 7.927335 47 H 11.252222 11.157564 4.654904 12.617889 12.535421 48 H 9.716692 8.764550 4.630725 10.951200 10.098802 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793631 8.843795 0.000000 24 C 7.841144 2.537994 9.783005 0.000000 25 C 2.091132 7.715558 5.337626 8.014551 0.000000 26 C 8.966708 3.031830 11.090279 1.400496 9.217623 27 C 7.909719 3.763460 9.720925 1.400251 7.721275 28 C 9.996832 4.411923 12.188690 2.421671 10.036230 29 C 9.057203 4.946490 10.951198 2.421943 8.676132 30 C 10.038573 5.208144 12.127069 2.794186 9.791666 31 C 11.270395 6.619396 13.398734 4.229411 10.872008 32 H 4.832637 4.221261 4.845962 5.693920 5.970423 33 H 3.239204 3.840986 6.110762 4.615229 3.884417 34 H 2.644658 4.517342 5.147156 5.954864 4.136156 35 H 6.343095 4.880194 5.736293 4.917806 6.513318 36 H 6.020116 5.791851 4.338275 6.412941 6.495575 37 H 6.910567 4.657290 5.956007 5.393502 7.551898 38 H 3.705141 5.655949 5.087981 5.587589 3.185216 39 H 4.597560 7.261051 3.369264 7.389154 4.185262 40 H 4.720487 8.515661 2.161347 9.973196 6.024598 41 H 5.585761 9.420153 2.144185 9.811628 5.310995 42 H 1.080328 6.933959 4.875641 8.211506 3.150494 43 H 7.625552 1.079879 9.813993 2.942754 8.520071 44 H 3.135364 8.552928 5.900860 8.604951 1.080400 45 H 9.182627 2.744858 11.344054 2.162149 9.658316 46 H 7.220008 4.025244 8.806468 2.146489 6.912486 47 H 10.897018 5.075215 13.184311 3.404368 10.998774 48 H 9.324521 5.884778 11.092376 3.404938 8.705448 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385524 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148832 8.073796 7.527296 8.390851 33 H 5.755558 4.825436 6.829810 6.063826 6.962697 34 H 7.021073 6.359831 8.228123 7.669776 8.514599 35 H 6.211736 4.761041 7.162926 5.941573 7.047776 36 H 7.669643 6.422036 8.738483 7.660627 8.735775 37 H 6.492810 5.654198 7.607130 6.900836 7.786316 38 H 6.947041 5.176157 7.788354 6.252224 7.487638 39 H 8.782181 6.970320 9.663048 8.043116 9.335722 40 H 11.150583 10.206556 12.381131 11.534274 12.557977 41 H 11.193363 9.448709 12.122123 10.523922 11.818891 42 H 9.268748 8.446154 10.381109 9.651297 10.555592 43 H 2.929747 4.299358 4.258227 5.300111 5.283169 44 H 9.811738 8.161162 10.523048 8.996881 10.151617 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276974 3.312131 0.000000 34 H 9.878841 2.593862 1.778320 0.000000 35 H 8.297123 3.058463 4.282397 4.730455 0.000000 36 H 10.023424 2.492838 4.743555 4.531048 1.775912 37 H 9.105228 2.474573 4.897822 4.856647 1.774434 38 H 8.654508 4.034882 2.571813 3.478965 3.480640 39 H 10.486111 4.305562 4.508529 4.617704 3.518803 40 H 13.917351 4.512084 6.141394 4.678338 6.463628 41 H 12.964240 5.796007 6.571736 6.158344 5.545975 42 H 11.835682 4.756174 3.632451 2.540779 6.741904 43 H 6.623138 5.156666 4.671483 5.291623 5.938296 44 H 11.136752 6.907492 4.774633 5.187815 7.120304 45 H 4.583693 6.828602 6.010730 7.074221 6.644195 46 H 4.597577 5.588900 4.280253 5.824812 3.959087 47 H 2.675653 8.947843 7.744586 9.086274 8.163126 48 H 2.675796 8.059321 6.514437 8.172836 6.186750 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815210 0.000000 39 H 3.149870 4.689407 2.394778 0.000000 40 H 4.973080 6.181359 6.023016 4.948314 0.000000 41 H 4.518755 6.285515 4.734758 2.494155 4.297952 42 H 6.246255 7.042849 4.522388 5.255270 4.317027 43 H 6.830498 5.623963 6.644431 8.318924 9.355295 44 H 7.183228 8.308084 3.709127 4.560072 6.823402 45 H 7.949840 6.655680 7.499269 9.293991 11.201521 46 H 5.630078 5.099252 4.217471 5.943344 9.439523 47 H 9.706603 8.493284 8.834691 10.723939 13.291028 48 H 7.930787 7.348354 6.307438 8.008328 11.862938 41 42 43 44 45 41 H 0.000000 42 H 6.043230 0.000000 43 H 10.463361 7.604919 0.000000 44 H 5.541744 4.166382 9.360424 0.000000 45 H 11.636936 9.362734 2.295582 10.334140 0.000000 46 H 8.425470 7.825682 4.765782 7.322352 4.294798 47 H 13.175196 11.234703 4.715163 11.495814 2.454999 48 H 10.459457 10.012226 6.316044 8.902975 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627299 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 3103.0267561382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846360696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000554 -0.000003369 -0.000002200 2 9 0.000000360 -0.000002247 -0.000000397 3 9 -0.000000459 0.000001930 0.000000362 4 8 -0.000000334 0.000001638 0.000000540 5 7 0.000000277 -0.000000643 0.000003348 6 7 -0.000000048 -0.000000455 -0.000001566 7 7 0.000000026 0.000000604 0.000004588 8 7 -0.000000098 -0.000000624 0.000005371 9 7 -0.000000396 0.000001778 -0.000000477 10 6 -0.000000187 0.000000162 0.000000263 11 6 0.000000019 -0.000000304 -0.000001694 12 6 0.000000135 -0.000001143 0.000001389 13 6 -0.000000200 0.000000523 0.000000342 14 6 -0.000000254 0.000001169 -0.000002924 15 6 0.000000210 -0.000001222 -0.000001921 16 6 0.000000321 -0.000000483 -0.000000370 17 6 -0.000000309 0.000002317 0.000000693 18 6 0.000000346 -0.000001427 -0.000001708 19 6 -0.000000043 -0.000000230 -0.000000034 20 6 -0.000000422 0.000002844 0.000000558 21 6 0.000000581 -0.000002205 0.000003784 22 6 0.000000457 -0.000003135 -0.000002117 23 6 -0.000000156 0.000001468 0.000000551 24 6 0.000000051 -0.000000765 -0.000001552 25 6 0.000000178 0.000000677 0.000005153 26 6 0.000000159 -0.000001649 -0.000001943 27 6 -0.000000189 0.000000745 -0.000000621 28 6 0.000000168 -0.000001069 -0.000001602 29 6 -0.000000401 0.000001571 -0.000000656 30 6 -0.000000226 0.000000480 -0.000000827 31 6 0.000000094 0.000001570 -0.000000907 32 1 0.000000221 -0.000001389 -0.000002123 33 1 0.000000236 -0.000001485 0.000001546 34 1 0.000000500 -0.000002471 0.000001012 35 1 -0.000000423 0.000002094 -0.000002644 36 1 -0.000000351 0.000001688 -0.000002969 37 1 -0.000000187 0.000000660 -0.000004314 38 1 -0.000000173 0.000001730 0.000001832 39 1 -0.000000553 0.000003353 0.000000780 40 1 0.000000206 -0.000001176 -0.000000205 41 1 -0.000000699 0.000004127 0.000000887 42 1 0.000000478 -0.000002814 0.000003608 43 1 0.000000664 -0.000004228 -0.000002223 44 1 -0.000000145 0.000001668 0.000006383 45 1 0.000000468 -0.000002930 -0.000002509 46 1 -0.000000272 0.000001597 -0.000000443 47 1 0.000000271 -0.000001739 -0.000002053 48 1 -0.000000453 0.000002810 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000143 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.91D-12 DEPred=-2.02D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.84017033D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22633 0.77367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 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-0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.871120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702600 2.596028 2 9 0 -3.549747 -0.996956 1.767314 3 9 0 -6.992061 -0.956247 -1.398060 4 8 0 -0.814855 0.235628 -1.266410 5 7 0 -2.118016 2.018917 0.700442 6 7 0 1.555451 -1.053177 0.250004 7 7 0 -1.848186 2.725568 -0.421889 8 7 0 -3.657584 3.572029 0.624028 9 7 0 8.632079 0.992203 -1.669918 10 6 0 -1.513921 -0.222727 -0.135132 11 6 0 -0.878885 -1.581451 0.288206 12 6 0 -1.366052 0.817225 1.003289 13 6 0 -2.998719 -0.432968 -0.467666 14 6 0 -0.818760 -2.562032 -0.887502 15 6 0 0.489171 -1.409242 0.897560 16 6 0 -3.943090 -0.804536 0.487819 17 6 0 -3.470887 -0.248743 -1.767169 18 6 0 2.658566 -0.984782 1.075103 19 6 0 -5.286272 -0.986605 0.208959 20 6 0 -4.810123 -0.420889 -2.100118 21 6 0 -3.202438 2.529616 1.300694 22 6 0 2.416980 -1.301246 2.383379 23 6 0 -5.695598 -0.786908 -1.100053 24 6 0 3.953525 -0.574081 0.498789 25 6 0 -2.798484 3.644453 -0.421744 26 6 0 5.151758 -0.726256 1.207640 27 6 0 3.989686 -0.017090 -0.785405 28 6 0 6.357024 -0.323061 0.655872 29 6 0 5.189592 0.387602 -1.348672 30 6 0 6.378895 0.237037 -0.626886 31 6 0 7.624980 0.654406 -1.203903 32 1 0 -1.530676 -1.998299 1.060814 33 1 0 -0.311737 1.081041 1.105896 34 1 0 -1.733468 0.429150 1.952147 35 1 0 -0.159692 -2.178681 -1.667199 36 1 0 -1.814743 -2.714464 -1.309977 37 1 0 -0.436456 -3.527441 -0.547886 38 1 0 -1.011855 1.182626 -1.366699 39 1 0 -2.757864 0.030876 -2.532845 40 1 0 -5.983276 -1.271852 0.986449 41 1 0 -5.164098 -0.275450 -3.113371 42 1 0 -3.611571 2.120383 2.212969 43 1 0 3.101837 -1.308111 3.218281 44 1 0 -2.866383 4.390525 -1.200224 45 1 0 5.152417 -1.174021 2.195144 46 1 0 3.063273 0.096558 -1.335634 47 1 0 7.280156 -0.445653 1.210655 48 1 0 5.209150 0.820537 -2.342346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600366 4.266425 6.292516 0.000000 5 N 5.073520 3.504791 6.083718 2.957508 0.000000 6 N 2.560130 5.326203 8.705485 3.094977 4.809887 7 N 5.960910 4.641670 6.400633 2.825029 1.353436 8 N 7.158778 4.711089 5.976024 4.773514 2.188211 9 N 9.348246 12.812814 15.747511 9.485768 11.056097 10 C 3.851180 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108520 6.372228 2.392218 3.829887 12 C 3.662963 2.939985 6.368960 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855145 14 C 3.920989 4.117742 6.399129 2.823206 5.019435 15 C 1.745161 4.152025 7.838617 3.014772 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368678 17 C 6.250856 3.613670 3.610466 2.745884 3.614090 18 C 2.534431 6.246795 9.962527 4.363111 5.654937 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399411 4.108216 2.353794 4.133793 4.587291 21 C 5.942280 3.574223 5.813412 4.189625 1.340555 22 C 1.715644 6.006160 10.146347 5.111526 5.867022 23 C 7.497147 3.587561 1.341007 4.989480 4.890147 24 C 3.981742 7.621487 11.115302 5.148690 6.605143 25 C 7.097810 5.186429 6.301247 4.033402 2.089188 26 C 4.705953 8.723686 12.422355 6.530438 7.787351 27 C 4.968845 8.019947 11.038845 4.835167 6.607351 28 C 6.079921 9.991673 13.521006 7.446016 8.792789 29 C 6.287152 9.380960 12.255653 6.006934 7.762808 30 C 6.759635 10.287510 13.446230 7.222122 8.782619 31 C 8.190718 11.680310 14.706793 8.450450 10.020698 32 H 2.775467 2.361879 6.079363 3.304361 4.075888 33 H 3.335154 3.903877 7.419371 2.568207 2.075246 34 H 3.345005 2.316638 6.387176 3.352672 2.059612 35 H 4.387744 4.968383 6.946081 2.533527 5.201979 36 H 4.787817 3.928077 5.468428 3.115239 5.151568 37 H 3.827775 4.632072 7.092940 3.849695 5.928580 38 H 5.213084 4.584049 6.351269 0.972456 2.489186 39 H 6.457833 4.491646 4.493391 2.328318 3.849138 40 H 6.948561 2.570483 2.608283 5.836133 5.084408 41 H 8.352196 5.191126 2.597541 4.752723 5.393321 42 H 5.821932 3.149640 5.825195 4.845617 2.128084 43 H 2.452565 6.815108 11.105008 6.151103 6.682477 44 H 8.044058 6.188556 6.756354 4.634254 3.130033 45 H 4.439708 8.714473 12.666762 7.041151 8.080110 46 H 4.897780 7.386210 10.110491 3.881238 5.889552 47 H 6.780732 10.858204 14.517654 8.492891 9.729340 48 H 7.108163 9.844331 12.366009 6.147227 8.023841 6 7 8 9 10 6 N 0.000000 7 N 5.129825 0.000000 8 N 6.979123 2.254852 0.000000 9 N 7.612381 10.695705 12.765324 0.000000 10 C 3.202971 2.981007 4.424001 10.333099 0.000000 11 C 2.491290 4.471487 5.864495 10.045715 1.558402 12 C 3.549792 2.430094 3.603318 10.350810 1.548989 13 C 4.651900 3.361870 4.203082 11.779304 1.536036 14 C 3.034377 5.406961 6.926063 10.127346 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546890 16 C 5.509295 4.204500 4.387982 12.884836 2.574380 17 C 5.475416 3.645471 4.511206 12.166807 2.548321 18 C 1.379250 6.026483 7.801394 6.864873 4.410787 19 C 6.842171 5.098885 4.858606 14.183313 3.864265 20 C 6.814939 4.635699 4.969177 13.523117 3.842576 21 C 6.047964 2.199929 1.323503 12.298129 3.533848 22 C 2.314100 6.502031 7.984012 7.766375 4.791459 23 C 7.380465 5.253567 5.111388 14.448956 4.328487 24 C 2.458086 6.737595 8.668038 5.389379 5.515276 25 C 6.440165 1.321899 1.355336 11.800430 4.085013 26 C 3.735957 7.973060 9.819387 4.831778 6.818200 27 C 2.840958 6.460268 8.564403 4.832479 5.545703 28 C 4.873694 8.819364 10.745469 3.509287 7.911228 29 C 4.223576 7.473643 9.607531 3.509909 6.839756 30 C 5.069438 8.597656 10.649783 2.595193 7.921474 31 C 6.470615 9.728419 11.796190 1.159968 9.242897 32 H 3.327890 4.961264 5.978551 10.939909 2.140846 33 H 2.962065 2.720160 4.199037 9.365088 2.164534 34 H 3.988931 3.304957 3.917118 10.994587 2.197698 35 H 2.807872 5.334179 7.110249 9.346109 2.829651 36 H 4.068368 5.512146 6.830551 11.090763 2.771192 37 H 3.275104 6.411628 7.883624 10.194335 3.500348 38 H 3.768766 1.993185 4.083151 9.650579 1.934901 39 H 5.246342 3.541894 4.828572 11.462967 2.713068 40 H 7.577769 5.921296 5.385479 15.026338 4.725859 41 H 7.554435 5.219717 5.571430 13.929286 4.711314 42 H 6.373604 3.227732 2.152703 12.894052 3.924777 43 H 3.356631 7.350112 8.731305 7.731074 5.807638 44 H 7.161681 2.101098 2.150310 11.999326 4.923989 45 H 4.091007 8.429952 10.129635 5.633763 7.125672 46 H 2.471774 5.645268 7.815951 5.650268 4.742769 47 H 5.836453 9.800433 11.667050 3.491822 8.899249 48 H 4.855985 7.557995 9.746233 3.492574 7.152613 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839498 4.492049 17 C 3.566392 3.638963 1.394844 3.627520 4.912189 18 C 3.672707 4.410208 5.889780 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862393 5.831685 20 C 4.744010 4.798509 2.438489 4.688913 6.168098 21 C 4.829587 2.528447 3.456226 6.032827 5.413419 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075361 5.073683 2.792551 5.194208 6.529099 24 C 4.940782 5.521608 7.020516 5.352425 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159982 6.701190 8.326041 6.588383 4.722535 27 C 5.225212 5.707839 7.007975 5.441351 4.126022 28 C 7.353713 7.814528 9.423606 7.673778 5.972428 29 C 6.586574 6.978020 8.276349 6.709197 5.510732 30 C 7.537882 7.935887 9.402867 7.727157 6.302620 31 C 8.918585 9.259420 10.704551 9.041147 7.719751 32 H 1.093397 2.820919 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071150 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780129 3.754694 39 H 3.753464 3.880686 2.130288 3.631865 4.938103 40 H 5.161221 5.067868 3.424289 5.643446 6.474516 41 H 5.624893 5.706661 3.422490 5.391188 7.023711 42 H 4.987571 2.864245 3.752465 6.271980 5.568181 43 H 4.950374 5.420819 7.181147 5.813851 3.495997 44 H 6.467617 4.458131 4.880598 7.254557 7.021235 45 H 6.338691 6.919249 8.607016 6.861795 4.846123 46 H 4.581832 5.060518 6.146667 4.726427 3.725667 47 H 8.289204 8.740411 10.414999 8.629819 6.866149 48 H 7.053617 7.377436 8.512040 7.063571 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796356 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510826 4.147666 6.837635 4.230610 4.780759 22 C 6.655101 7.280233 1.367515 8.010443 8.550309 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899985 7.769318 1.475714 9.253542 9.142172 25 C 4.683047 4.173639 7.310935 5.294674 4.836386 26 C 9.123626 9.133867 2.510062 10.488929 10.501123 27 C 8.072800 7.528457 2.483908 9.379345 8.906635 28 C 10.312730 10.122474 3.780505 11.670748 11.502617 29 C 9.391474 8.693905 3.763538 10.679813 10.060449 30 C 10.434118 9.927459 4.269715 11.758915 11.304751 31 C 11.781795 11.146803 5.704917 13.091583 12.513642 32 H 2.751933 3.850046 4.310124 3.981668 4.820216 33 H 4.138133 4.472478 3.618186 5.461287 5.724491 34 H 2.923811 4.160706 4.696634 4.203033 5.158413 35 H 4.565795 3.833884 4.109525 5.587741 4.990366 36 H 3.377833 3.005265 5.356388 4.164634 3.854492 37 H 4.558880 4.630798 4.321848 5.527150 5.584716 38 H 3.997522 2.873331 4.912437 5.045682 4.187601 39 H 3.350684 1.082981 6.586848 3.865955 2.145485 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411920 4.634010 7.088822 4.058825 5.147554 43 H 7.572319 8.317312 2.212294 8.917386 9.574531 44 H 5.567535 4.712712 8.037170 6.062606 5.266653 45 H 9.261734 9.535063 2.740364 10.627619 10.875140 46 H 7.295621 6.557492 2.672965 8.560019 7.927329 47 H 11.252224 11.157560 4.654904 12.617890 12.535417 48 H 9.716697 8.764544 4.630725 10.951201 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793617 8.843798 0.000000 24 C 7.841160 2.537994 9.783004 0.000000 25 C 2.091132 7.715551 5.337633 8.014552 0.000000 26 C 8.966714 3.031829 11.090278 1.400497 9.217611 27 C 7.909751 3.763463 9.720923 1.400251 7.721295 28 C 9.996843 4.411923 12.188688 2.421671 10.036222 29 C 9.057237 4.946492 10.951194 2.421944 8.676154 30 C 10.038597 5.208146 12.127067 2.794187 9.791673 31 C 11.270421 6.619398 13.398730 4.229412 10.872017 32 H 4.832633 4.221262 4.845966 5.693920 5.970424 33 H 3.239208 3.840983 6.110761 4.615243 3.884415 34 H 2.644659 4.517350 5.147154 5.954881 4.136157 35 H 6.343087 4.880196 5.736283 4.917804 6.513315 36 H 6.020106 5.791851 4.338269 6.412939 6.495577 37 H 6.910561 4.657291 5.956005 5.393496 7.551898 38 H 3.705135 5.655936 5.087987 5.587581 3.185212 39 H 4.597540 7.261048 3.369264 7.389149 4.185252 40 H 4.720485 8.515667 2.161347 9.973200 6.024613 41 H 5.585739 9.420152 2.144185 9.811622 5.310990 42 H 1.080328 6.933975 4.875615 8.211530 3.150495 43 H 7.625561 1.079879 9.813997 2.942755 8.520063 44 H 3.135364 8.552917 5.900873 8.604946 1.080400 45 H 9.182623 2.744855 11.344056 2.162149 9.658293 46 H 7.220051 4.025247 8.806466 2.146489 6.912521 47 H 10.897023 5.075214 13.184310 3.404368 10.998758 48 H 9.324565 5.884781 11.092371 3.404938 8.705482 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148830 8.073798 7.527294 8.390851 33 H 5.755559 4.825469 6.829816 6.063859 6.962718 34 H 7.021082 6.359859 8.228135 7.669804 8.514620 35 H 6.211743 4.761026 7.162930 5.941558 7.047771 36 H 7.669649 6.422024 8.738486 7.660615 8.735770 37 H 6.492815 5.654176 7.607131 6.900814 7.786305 38 H 6.947027 5.176159 7.788341 6.252226 7.487633 39 H 8.782176 6.970314 9.663041 8.043108 9.335714 40 H 11.150587 10.206560 12.381134 11.534278 12.557981 41 H 11.193358 9.448700 12.122117 10.523911 11.818881 42 H 9.268763 8.446191 10.381129 9.651336 10.555623 43 H 2.929746 4.299362 4.258228 5.300116 5.283172 44 H 9.811720 8.161177 10.523033 8.996897 10.151618 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276996 3.312126 0.000000 34 H 9.878863 2.593859 1.778320 0.000000 35 H 8.297117 3.058463 4.282402 4.730457 0.000000 36 H 10.023418 2.492837 4.743556 4.531044 1.775912 37 H 9.105216 2.474573 4.897822 4.856647 1.774433 38 H 8.654504 4.034882 2.571810 3.478963 3.480641 39 H 10.486102 4.305569 4.508527 4.617701 3.518804 40 H 13.917354 4.512084 6.141395 4.678339 6.463615 41 H 12.964229 5.796015 6.571734 6.158341 5.545970 42 H 11.835716 4.756167 3.632457 2.540781 6.741894 43 H 6.623142 5.156666 4.671478 5.291630 5.938298 44 H 11.136754 6.907494 4.774630 5.187816 7.120303 45 H 4.583692 6.828607 6.010719 7.074221 6.644211 46 H 4.597577 5.588897 4.280300 5.824847 3.959060 47 H 2.675653 8.947845 7.744586 9.086281 8.163135 48 H 2.675796 8.059317 6.514478 8.172869 6.186727 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149884 4.689415 2.394781 0.000000 40 H 4.973064 6.181350 6.023022 4.948314 0.000000 41 H 4.518761 6.285520 4.734762 2.494155 4.297952 42 H 6.246237 7.042840 4.522381 5.255246 4.317013 43 H 6.830499 5.623963 6.644417 8.318921 9.355302 44 H 7.183234 8.308085 3.709125 4.560065 6.823422 45 H 7.949852 6.655697 7.499250 9.293987 11.201525 46 H 5.630057 5.099218 4.217484 5.943338 9.439527 47 H 9.706610 8.493291 8.834675 10.723932 13.291031 48 H 7.930768 7.348324 6.307448 8.008319 11.862941 41 42 43 44 45 41 H 0.000000 42 H 6.043199 0.000000 43 H 10.463360 7.604937 0.000000 44 H 5.541746 4.166382 9.360411 0.000000 45 H 11.636934 9.362739 2.295575 10.334110 0.000000 46 H 8.425460 7.825726 4.765788 7.322384 4.294798 47 H 13.175190 11.234718 4.715161 11.495791 2.454998 48 H 10.459443 10.012273 6.316050 8.903004 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627299 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 3103.0265621994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844421237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2283 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000503 -0.000003380 -0.000002263 2 9 0.000000356 -0.000002200 -0.000000395 3 9 -0.000000325 0.000001938 0.000000423 4 8 -0.000000257 0.000001604 0.000000578 5 7 0.000000238 -0.000000887 0.000003205 6 7 0.000000087 -0.000000410 -0.000001551 7 7 -0.000000046 0.000000550 0.000003945 8 7 0.000000254 -0.000000774 0.000005463 9 7 -0.000000383 0.000001880 -0.000000480 10 6 -0.000000021 0.000000177 0.000000187 11 6 0.000000047 -0.000000390 -0.000001717 12 6 0.000000242 -0.000001291 0.000001434 13 6 -0.000000104 0.000000657 0.000000157 14 6 -0.000000252 0.000001116 -0.000003009 15 6 0.000000146 -0.000001191 -0.000001752 16 6 0.000000086 -0.000000567 0.000000023 17 6 -0.000000390 0.000002322 0.000000547 18 6 0.000000191 -0.000001475 -0.000001753 19 6 0.000000018 -0.000000159 -0.000000001 20 6 -0.000000475 0.000002769 0.000000644 21 6 0.000000339 -0.000001587 0.000004058 22 6 0.000000521 -0.000003132 -0.000002087 23 6 -0.000000231 0.000001530 0.000000331 24 6 0.000000122 -0.000000779 -0.000001484 25 6 0.000000009 0.000000598 0.000005454 26 6 0.000000241 -0.000001714 -0.000001971 27 6 -0.000000169 0.000000890 -0.000000774 28 6 0.000000116 -0.000001093 -0.000001634 29 6 -0.000000350 0.000001583 -0.000000519 30 6 -0.000000164 0.000000604 -0.000000968 31 6 -0.000000095 0.000001363 -0.000000781 32 1 0.000000205 -0.000001366 -0.000002106 33 1 0.000000287 -0.000001446 0.000001569 34 1 0.000000436 -0.000002489 0.000001046 35 1 -0.000000413 0.000002109 -0.000002636 36 1 -0.000000349 0.000001693 -0.000002966 37 1 -0.000000203 0.000000682 -0.000004313 38 1 -0.000000274 0.000001754 0.000001853 39 1 -0.000000528 0.000003281 0.000000767 40 1 0.000000192 -0.000001142 -0.000000201 41 1 -0.000000681 0.000004084 0.000000896 42 1 0.000000547 -0.000002758 0.000003642 43 1 0.000000685 -0.000004230 -0.000002245 44 1 -0.000000147 0.000001572 0.000006369 45 1 0.000000463 -0.000003009 -0.000002527 46 1 -0.000000276 0.000001626 -0.000000418 47 1 0.000000281 -0.000001790 -0.000002063 48 1 -0.000000479 0.000002875 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.55D-11 DEPred=-6.87D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.00679614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67693 0.32307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.75684 D7 1.35651 0.00000 -0.00000 0.00001 0.00001 1.35652 D8 3.03735 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 0.00000 -0.00000 0.00000 0.00000 0.00993 D10 -1.02818 0.00000 0.00000 -0.00001 -0.00001 -1.02819 D11 1.05800 0.00000 0.00000 -0.00001 -0.00001 1.05799 D12 3.12129 0.00000 0.00000 -0.00001 -0.00001 3.12128 D13 1.97290 0.00000 0.00001 -0.00002 -0.00002 1.97288 D14 -2.22411 0.00000 0.00001 -0.00002 -0.00002 -2.22413 D15 -0.16081 0.00000 0.00001 -0.00002 -0.00002 -0.16083 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D18 -3.02891 0.00000 -0.00000 0.00001 0.00001 -3.02890 D19 0.11911 0.00000 -0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 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0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 -0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D89 -2.92657 0.00000 0.00001 0.00002 0.00002 -2.92655 D90 0.21666 0.00000 0.00001 0.00002 0.00002 0.21669 D91 0.22975 0.00000 0.00001 0.00002 0.00002 0.22977 D92 -2.91021 0.00000 0.00001 0.00002 0.00002 -2.91018 D93 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 -0.00000 0.00000 -0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-5.814582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702594 2.596034 2 9 0 -3.549748 -0.996964 1.767315 3 9 0 -6.992058 -0.956245 -1.398064 4 8 0 -0.814853 0.235626 -1.266405 5 7 0 -2.118016 2.018919 0.700440 6 7 0 1.555452 -1.053177 0.250008 7 7 0 -1.848174 2.725572 -0.421887 8 7 0 -3.657594 3.572021 0.624002 9 7 0 8.632077 0.992204 -1.669924 10 6 0 -1.513920 -0.222727 -0.135126 11 6 0 -0.878884 -1.581451 0.288215 12 6 0 -1.366055 0.817227 1.003292 13 6 0 -2.998718 -0.432969 -0.467663 14 6 0 -0.818761 -2.562035 -0.887491 15 6 0 0.489173 -1.409240 0.897567 16 6 0 -3.943090 -0.804540 0.487819 17 6 0 -3.470885 -0.248739 -1.767166 18 6 0 2.658567 -0.984780 1.075105 19 6 0 -5.286272 -0.986609 0.208958 20 6 0 -4.810120 -0.420885 -2.100117 21 6 0 -3.202452 2.529610 1.300675 22 6 0 2.416984 -1.301241 2.383382 23 6 0 -5.695596 -0.786907 -1.100054 24 6 0 3.953526 -0.574080 0.498789 25 6 0 -2.798478 3.644451 -0.421757 26 6 0 5.151763 -0.726279 1.207628 27 6 0 3.989681 -0.017065 -0.785395 28 6 0 6.357028 -0.323085 0.655858 29 6 0 5.189587 0.387628 -1.348663 30 6 0 6.378894 0.237038 -0.626890 31 6 0 7.624978 0.654407 -1.203908 32 1 0 -1.530675 -1.998296 1.060825 33 1 0 -0.311740 1.081042 1.105903 34 1 0 -1.733475 0.429154 1.952150 35 1 0 -0.159694 -2.178687 -1.667190 36 1 0 -1.814745 -2.714468 -1.309963 37 1 0 -0.436457 -3.527443 -0.547872 38 1 0 -1.011847 1.182624 -1.366692 39 1 0 -2.757861 0.030882 -2.532840 40 1 0 -5.983276 -1.271859 0.986446 41 1 0 -5.164095 -0.275442 -3.113370 42 1 0 -3.611596 2.120375 2.212944 43 1 0 3.101843 -1.308103 3.218283 44 1 0 -2.866368 4.390523 -1.200237 45 1 0 5.152424 -1.174065 2.195123 46 1 0 3.063265 0.096602 -1.335615 47 1 0 7.280164 -0.445696 1.210631 48 1 0 5.209141 0.820581 -2.342329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754651 4.676621 0.000000 4 O 4.600364 4.266425 6.292516 0.000000 5 N 5.073523 3.504801 6.083717 2.957507 0.000000 6 N 2.560130 5.326203 8.705485 3.094974 4.809889 7 N 5.960907 4.641684 6.400644 2.825030 1.353436 8 N 7.158785 4.711095 5.976002 4.773504 2.188211 9 N 9.348245 12.812816 15.747507 9.485765 11.056097 10 C 3.851181 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108516 6.372230 2.392219 3.829888 12 C 3.662965 2.939988 6.368958 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855146 14 C 3.920989 4.117733 6.399128 2.823207 5.019435 15 C 1.745161 4.152025 7.838619 3.014770 4.311446 16 C 5.233945 1.352351 3.588283 3.734316 3.368683 17 C 6.250859 3.613670 3.610466 2.745883 3.614085 18 C 2.534430 6.246798 9.962528 4.363108 5.654939 19 C 6.542102 2.333259 2.343746 4.864580 4.394611 20 C 7.399415 4.108216 2.353794 4.133792 4.587285 21 C 5.942289 3.574226 5.813389 4.189617 1.340555 22 C 1.715644 6.006165 10.146351 5.111524 5.867025 23 C 7.497152 3.587561 1.341007 4.989479 4.890145 24 C 3.981741 7.621489 11.115301 5.148686 6.605144 25 C 7.097811 5.186441 6.301246 4.033397 2.089188 26 C 4.705953 8.723692 12.422355 6.530437 7.787365 27 C 4.968843 8.019945 11.038842 4.835160 6.607337 28 C 6.079921 9.991679 13.521005 7.446014 8.792800 29 C 6.287151 9.380959 12.255649 6.006927 7.762796 30 C 6.759635 10.287512 13.446227 7.222118 8.782619 31 C 8.190717 11.680312 14.706790 8.450446 10.020697 32 H 2.775467 2.361874 6.079368 3.304362 4.075888 33 H 3.335151 3.903878 7.419369 2.568209 2.075246 34 H 3.345013 2.316640 6.387171 3.352673 2.059613 35 H 4.387743 4.968375 6.946078 2.533528 5.201979 36 H 4.787817 3.928065 5.468426 3.115242 5.151567 37 H 3.827774 4.632062 7.092940 3.849696 5.928580 38 H 5.213079 4.584053 6.351274 0.972456 2.489183 39 H 6.457835 4.491646 4.493391 2.328317 3.849129 40 H 6.948566 2.570483 2.608283 5.836133 5.084413 41 H 8.352200 5.191126 2.597541 4.752723 5.393314 42 H 5.821947 3.149636 5.825160 4.845608 2.128084 43 H 2.452565 6.815114 11.105013 6.151100 6.682480 44 H 8.044057 6.188569 6.756359 4.634249 3.130033 45 H 4.439709 8.714481 12.666763 7.041150 8.080132 46 H 4.897778 7.386203 10.110486 3.881227 5.889525 47 H 6.780733 10.858212 14.517654 8.492891 9.729358 48 H 7.108161 9.844327 12.366003 6.147218 8.023820 6 7 8 9 10 6 N 0.000000 7 N 5.129820 0.000000 8 N 6.979123 2.254852 0.000000 9 N 7.612381 10.695692 12.765327 0.000000 10 C 3.202970 2.981011 4.423994 10.333099 0.000000 11 C 2.491290 4.471488 5.864490 10.045715 1.558402 12 C 3.549796 2.430093 3.603318 10.350814 1.548989 13 C 4.651900 3.361878 4.203069 11.779302 1.536036 14 C 3.034377 5.406964 6.926054 10.127347 2.553754 15 C 1.297330 4.929586 6.487177 8.869376 2.546890 16 C 5.509295 4.204513 4.387977 12.884835 2.574380 17 C 5.475415 3.645476 4.511181 12.166802 2.548321 18 C 1.379249 6.026477 7.801399 6.864872 4.410787 19 C 6.842171 5.098899 4.858597 14.183312 3.864265 20 C 6.814938 4.635706 4.969148 13.523112 3.842575 21 C 6.047967 2.199929 1.323503 12.298136 3.533840 22 C 2.314100 6.502025 7.984021 7.766374 4.791460 23 C 7.380465 5.253578 5.111368 14.448952 4.328487 24 C 2.458086 6.737586 8.668043 5.389379 5.515276 25 C 6.440161 1.321899 1.355336 11.800421 4.085011 26 C 3.735954 7.973062 9.819408 4.831778 6.818203 27 C 2.840961 6.460244 8.564389 4.832479 5.545699 28 C 4.873693 8.819364 10.745488 3.509287 7.911230 29 C 4.223577 7.473619 9.607517 3.509909 6.839753 30 C 5.069438 8.597644 10.649786 2.595193 7.921473 31 C 6.470616 9.728407 11.796192 1.159968 9.242896 32 H 3.327890 4.961267 5.978547 10.939909 2.140847 33 H 2.962069 2.720156 4.199040 9.365094 2.164534 34 H 3.988939 3.304957 3.917119 10.994595 2.197698 35 H 2.807871 5.334181 7.110239 9.346111 2.829651 36 H 4.068368 5.512152 6.830538 11.090765 2.771192 37 H 3.275104 6.411631 7.883616 10.194338 3.500348 38 H 3.768759 1.993185 4.083142 9.650569 1.934902 39 H 5.246341 3.541893 4.828543 11.462960 2.713068 40 H 7.577769 5.921311 5.385475 15.026338 4.725859 41 H 7.554435 5.219721 5.571396 13.929279 4.711314 42 H 6.373612 3.227732 2.152702 12.894067 3.924768 43 H 3.356631 7.350105 8.731317 7.731072 5.807639 44 H 7.161674 2.101098 2.150310 11.999310 4.923988 45 H 4.091002 8.429964 10.129668 5.633763 7.125676 46 H 2.471779 5.645230 7.815918 5.650268 4.742760 47 H 5.836451 9.800439 11.667078 3.491822 8.899252 48 H 4.855988 7.557962 9.746206 3.492574 7.152607 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910755 3.075937 0.000000 15 C 1.507497 2.900035 3.870703 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839492 4.492049 17 C 3.566396 3.638960 1.394844 3.627523 4.912191 18 C 3.672707 4.410213 5.889780 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862388 5.831686 20 C 4.744013 4.798505 2.438489 4.688916 6.168100 21 C 4.829582 2.528447 3.456212 6.032819 5.413421 22 C 3.915481 4.550158 6.181600 4.770562 2.436343 23 C 5.075362 5.073681 2.792551 5.194206 6.529101 24 C 4.940782 5.521612 7.020515 5.352425 3.585841 25 C 5.612392 3.475024 4.082592 6.531206 6.171633 26 C 6.159979 6.701203 8.326042 6.588375 4.722533 27 C 5.225215 5.707833 7.007971 5.441361 4.126024 28 C 7.353711 7.814540 9.423606 7.673772 5.972426 29 C 6.586576 6.978015 8.276345 6.709206 5.510733 30 C 7.537882 7.935890 9.402866 7.727158 6.302620 31 C 8.918586 9.259424 10.704549 9.041148 7.719751 32 H 1.093397 2.820918 2.634706 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183623 2.624190 34 H 2.746186 1.089004 2.863493 4.224627 3.071156 35 H 2.167379 4.190737 3.542097 1.090530 2.755186 36 H 2.171114 4.245626 2.704903 1.092567 3.447440 37 H 2.163717 4.705999 4.018381 1.092479 2.726329 38 H 3.224362 2.424006 2.714047 3.780131 3.754689 39 H 3.753468 3.880682 2.130288 3.631873 4.938104 40 H 5.161220 5.067869 3.424289 5.643439 6.474517 41 H 5.624897 5.706657 3.422489 5.391194 7.023713 42 H 4.987565 2.864246 3.752444 6.271968 5.568187 43 H 4.950374 5.420824 7.181149 5.813851 3.495998 44 H 6.467616 4.458130 4.880601 7.254555 7.021231 45 H 6.338686 6.919269 8.607019 6.861780 4.846120 46 H 4.581837 5.060501 6.146660 4.726447 3.725670 47 H 8.289201 8.740427 10.415001 8.629808 6.866148 48 H 7.053621 7.377425 8.512033 7.063587 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796355 0.000000 19 C 1.383853 2.783011 7.991914 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147642 6.837644 4.230597 4.780733 22 C 6.655104 7.280234 1.367515 8.010447 8.550311 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899985 7.769316 1.475714 9.253542 9.142170 25 C 4.683053 4.173630 7.310932 5.294680 4.836378 26 C 9.123629 9.133865 2.510062 10.488932 10.501122 27 C 8.072797 7.528452 2.483908 9.379342 8.906630 28 C 10.312733 10.122472 3.780505 11.670750 11.502615 29 C 9.391471 8.693899 3.763538 10.679810 10.060443 30 C 10.434118 9.927455 4.269714 11.758914 11.304747 31 C 11.781794 11.146798 5.704917 13.091582 12.513637 32 H 2.751933 3.850052 4.310124 3.981670 4.820223 33 H 4.138134 4.472476 3.618190 5.461287 5.724489 34 H 2.923810 4.160702 4.696643 4.203031 5.158408 35 H 4.565789 3.833885 4.109524 5.587735 4.990366 36 H 3.377824 3.005270 5.356388 4.164627 3.854496 37 H 4.558874 4.630802 4.321847 5.527146 5.584720 38 H 3.997527 2.873334 4.912429 5.045687 4.187605 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647065 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411901 4.633981 7.088838 4.058799 5.147519 43 H 7.572324 8.317314 2.212293 8.917391 9.574534 44 H 5.567544 4.712707 8.037163 6.062617 5.266650 45 H 9.261739 9.535063 2.740363 10.627623 10.875139 46 H 7.295614 6.557485 2.672965 8.560013 7.927323 47 H 11.252229 11.157558 4.654904 12.617894 12.535415 48 H 9.716691 8.764537 4.630725 10.951196 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886635 0.000000 23 C 4.793595 8.843801 0.000000 24 C 7.841169 2.537994 9.783003 0.000000 25 C 2.091132 7.715550 5.337633 8.014547 0.000000 26 C 8.966738 3.031830 11.090278 1.400496 9.217619 27 C 7.909742 3.763460 9.720919 1.400251 7.721272 28 C 9.996865 4.411924 12.188688 2.421671 10.036228 29 C 9.057229 4.946490 10.951190 2.421944 8.676130 30 C 10.038605 5.208145 12.127064 2.794187 9.791665 31 C 11.270429 6.619397 13.398727 4.229412 10.872008 32 H 4.832629 4.221262 4.845971 5.693920 5.970424 33 H 3.239213 3.840985 6.110760 4.615248 3.884414 34 H 2.644661 4.517360 5.147150 5.954890 4.136157 35 H 6.343079 4.880196 5.736280 4.917804 6.513311 36 H 6.020093 5.791851 4.338267 6.412939 6.495575 37 H 6.910554 4.657290 5.956005 5.393496 7.551895 38 H 3.705127 5.655928 5.087992 5.587572 3.185207 39 H 4.597514 7.261047 3.369265 7.389145 4.185236 40 H 4.720476 8.515672 2.161347 9.973201 6.024623 41 H 5.585709 9.420154 2.144185 9.811619 5.310978 42 H 1.080328 6.933995 4.875582 8.211546 3.150494 43 H 7.625575 1.079879 9.814001 2.942754 8.520063 44 H 3.135364 8.552913 5.900878 8.604936 1.080400 45 H 9.182658 2.744859 11.344057 2.162149 9.658312 46 H 7.220025 4.025243 8.806460 2.146489 6.912482 47 H 10.897054 5.075216 13.184310 3.404368 10.998773 48 H 9.324546 5.884778 11.092365 3.404938 8.705446 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804010 6.148832 8.073796 7.527296 8.390851 33 H 5.755574 4.825461 6.829830 6.063854 6.962723 34 H 7.021100 6.359857 8.228151 7.669803 8.514628 35 H 6.211734 4.761038 7.162923 5.941569 7.047772 36 H 7.669641 6.422033 8.738480 7.660624 8.735771 37 H 6.492804 5.654190 7.607122 6.900827 7.786307 38 H 6.947023 5.176142 7.788336 6.252210 7.487623 39 H 8.782172 6.970308 9.663037 8.043101 9.335708 40 H 11.150591 10.206557 12.381137 11.534275 12.557981 41 H 11.193355 9.448695 12.122113 10.523905 11.818875 42 H 9.268795 8.446189 10.381160 9.651336 10.555639 43 H 2.929748 4.299358 4.258228 5.300111 5.283170 44 H 9.811723 8.161148 10.523033 8.996867 10.151603 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277001 3.312123 0.000000 34 H 9.878871 2.593858 1.778320 0.000000 35 H 8.297119 3.058463 4.282405 4.730458 0.000000 36 H 10.023420 2.492837 4.743557 4.531042 1.775913 37 H 9.105218 2.474573 4.897823 4.856648 1.774433 38 H 8.654494 4.034883 2.571808 3.478962 3.480643 39 H 10.486096 4.305575 4.508525 4.617696 3.518809 40 H 13.917354 4.512084 6.141395 4.678337 6.463608 41 H 12.964222 5.796022 6.571732 6.158335 5.545972 42 H 11.835732 4.756160 3.632465 2.540783 6.741883 43 H 6.623139 5.156667 4.671479 5.291640 5.938298 44 H 11.136738 6.907495 4.774628 5.187816 7.120298 45 H 4.583693 6.828602 6.010741 7.074246 6.644195 46 H 4.597578 5.588901 4.280280 5.824836 3.959084 47 H 2.675653 8.947842 7.744605 9.086303 8.163124 48 H 2.675796 8.059320 6.514467 8.172863 6.186745 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815213 0.000000 39 H 3.149895 4.689424 2.394781 0.000000 40 H 4.973054 6.181343 6.023027 4.948314 0.000000 41 H 4.518768 6.285527 4.734765 2.494155 4.297952 42 H 6.246219 7.042831 4.522374 5.255217 4.316991 43 H 6.830499 5.623963 6.644409 8.318920 9.355309 44 H 7.183234 8.308083 3.709120 4.560052 6.823436 45 H 7.949838 6.655675 7.499250 9.293984 11.201531 46 H 5.630076 5.099245 4.217458 5.943331 9.439522 47 H 9.706600 8.493276 8.834674 10.723928 13.291036 48 H 7.930783 7.348345 6.307427 8.008311 11.862936 41 42 43 44 45 41 H 0.000000 42 H 6.043161 0.000000 43 H 10.463362 7.604961 0.000000 44 H 5.541738 4.166382 9.360407 0.000000 45 H 11.636932 9.362783 2.295585 10.334125 0.000000 46 H 8.425454 7.825708 4.765782 7.322339 4.294798 47 H 13.175186 11.234758 4.715165 11.495800 2.454999 48 H 10.459436 10.012261 6.316044 8.902961 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627299 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 3103.0268088903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846887839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2065 86. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3447 3026. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000560 -0.000003375 -0.000002202 2 9 0.000000376 -0.000002199 -0.000000336 3 9 -0.000000286 0.000001930 0.000000430 4 8 -0.000000216 0.000001619 0.000000691 5 7 0.000000107 -0.000000984 0.000003003 6 7 -0.000000081 -0.000000363 -0.000001596 7 7 -0.000000078 0.000000409 0.000004022 8 7 0.000000362 -0.000000635 0.000005619 9 7 -0.000000231 0.000001947 -0.000000543 10 6 -0.000000048 0.000000198 0.000000117 11 6 -0.000000021 -0.000000350 -0.000001739 12 6 0.000000313 -0.000001294 0.000001522 13 6 -0.000000141 0.000000654 0.000000266 14 6 -0.000000246 0.000001131 -0.000002993 15 6 0.000000258 -0.000001182 -0.000001872 16 6 0.000000072 -0.000000525 -0.000000194 17 6 -0.000000334 0.000002305 0.000000629 18 6 0.000000163 -0.000001527 -0.000001733 19 6 0.000000104 -0.000000158 0.000000062 20 6 -0.000000453 0.000002778 0.000000606 21 6 0.000000475 -0.000001533 0.000004135 22 6 0.000000475 -0.000003181 -0.000002009 23 6 -0.000000335 0.000001523 0.000000349 24 6 0.000000110 -0.000000744 -0.000001479 25 6 -0.000000099 0.000000582 0.000005320 26 6 0.000000365 -0.000001714 -0.000001897 27 6 -0.000000139 0.000000909 -0.000000891 28 6 0.000000173 -0.000000883 -0.000001884 29 6 -0.000000065 0.000001508 -0.000000442 30 6 0.000000003 0.000000672 -0.000001042 31 6 -0.000000674 0.000001125 -0.000000511 32 1 0.000000176 -0.000001327 -0.000002126 33 1 0.000000271 -0.000001430 0.000001592 34 1 0.000000454 -0.000002494 0.000001025 35 1 -0.000000406 0.000002110 -0.000002653 36 1 -0.000000325 0.000001688 -0.000002963 37 1 -0.000000195 0.000000682 -0.000004317 38 1 -0.000000289 0.000001716 0.000001844 39 1 -0.000000586 0.000003255 0.000000729 40 1 0.000000177 -0.000001136 -0.000000215 41 1 -0.000000680 0.000004078 0.000000872 42 1 0.000000560 -0.000002777 0.000003603 43 1 0.000000682 -0.000004234 -0.000002234 44 1 -0.000000152 0.000001568 0.000006365 45 1 0.000000442 -0.000002945 -0.000002486 46 1 -0.000000306 0.000001553 -0.000000450 47 1 0.000000214 -0.000001734 -0.000002028 48 1 -0.000000507 0.000002783 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000085 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= 1.96D-11 DEPred=-5.81D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.50299925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37709 0.62291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.884145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702604 2.596026 2 9 0 -3.549745 -0.996944 1.767318 3 9 0 -6.992064 -0.956246 -1.398052 4 8 0 -0.814857 0.235622 -1.266417 5 7 0 -2.118011 2.018917 0.700434 6 7 0 1.555450 -1.053179 0.250003 7 7 0 -1.848190 2.725561 -0.421903 8 7 0 -3.657574 3.572035 0.624028 9 7 0 8.632077 0.992216 -1.669908 10 6 0 -1.513920 -0.222729 -0.135136 11 6 0 -0.878886 -1.581454 0.288204 12 6 0 -1.366047 0.817226 1.003281 13 6 0 -2.998720 -0.432969 -0.467666 14 6 0 -0.818761 -2.562036 -0.887503 15 6 0 0.489170 -1.409245 0.897559 16 6 0 -3.943090 -0.804530 0.487822 17 6 0 -3.470889 -0.248751 -1.767170 18 6 0 2.658565 -0.984784 1.075103 19 6 0 -5.286273 -0.986598 0.208966 20 6 0 -4.810126 -0.420897 -2.100116 21 6 0 -3.202425 2.529624 1.300695 22 6 0 2.416979 -1.301250 2.383378 23 6 0 -5.695600 -0.786908 -1.100047 24 6 0 3.953524 -0.574081 0.498791 25 6 0 -2.798484 3.644451 -0.421753 26 6 0 5.151759 -0.726272 1.207635 27 6 0 3.989682 -0.017071 -0.785396 28 6 0 6.357024 -0.323075 0.655869 29 6 0 5.189589 0.387625 -1.348660 30 6 0 6.378894 0.237043 -0.626881 31 6 0 7.624978 0.654416 -1.203895 32 1 0 -1.530678 -1.998299 1.060813 33 1 0 -0.311732 1.081041 1.105885 34 1 0 -1.733461 0.429153 1.952142 35 1 0 -0.159691 -2.178687 -1.667199 36 1 0 -1.814744 -2.714467 -1.309978 37 1 0 -0.436458 -3.527446 -0.547885 38 1 0 -1.011859 1.182618 -1.366710 39 1 0 -2.757867 0.030861 -2.532848 40 1 0 -5.983276 -1.271840 0.986458 41 1 0 -5.164103 -0.275463 -3.113369 42 1 0 -3.611551 2.120396 2.212976 43 1 0 3.101836 -1.308114 3.218281 44 1 0 -2.866387 4.390519 -1.200236 45 1 0 5.152418 -1.174053 2.195132 46 1 0 3.063269 0.096590 -1.335620 47 1 0 7.280158 -0.445679 1.210647 48 1 0 5.209146 0.820574 -2.342328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600370 4.266425 6.292516 0.000000 5 N 5.073523 3.504785 6.083718 2.957509 0.000000 6 N 2.560130 5.326202 8.705485 3.094978 4.809884 7 N 5.960916 4.641661 6.400625 2.825028 1.353436 8 N 7.158778 4.711083 5.976032 4.773518 2.188211 9 N 9.348245 12.812809 15.747514 9.485768 11.056086 10 C 3.851181 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372228 2.392219 3.829887 12 C 3.662965 2.939982 6.368961 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855145 14 C 3.920988 4.117750 6.399132 2.823204 5.019435 15 C 1.745161 4.152025 7.838616 3.014774 4.311444 16 C 5.233940 1.352351 3.588283 3.734316 3.368675 17 C 6.250855 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246792 9.962526 4.363114 5.654934 19 C 6.542094 2.333259 2.343746 4.864580 4.394604 20 C 7.399409 4.108216 2.353794 4.133793 4.587293 21 C 5.942279 3.574219 5.813422 4.189629 1.340555 22 C 1.715644 6.006157 10.146345 5.111530 5.867022 23 C 7.497145 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621484 11.115302 5.148692 6.605137 25 C 7.097814 5.186421 6.301244 4.033404 2.089188 26 C 4.705953 8.723685 12.422355 6.530442 7.787354 27 C 4.968844 8.019942 11.038847 4.835166 6.607334 28 C 6.079920 9.991671 13.521007 7.446019 8.792789 29 C 6.287151 9.380955 12.255655 6.006932 7.762791 30 C 6.759635 10.287506 13.446232 7.222122 8.782610 31 C 8.190717 11.680305 14.706796 8.450450 10.020688 32 H 2.775466 2.361884 6.079361 3.304361 4.075888 33 H 3.335159 3.903875 7.419371 2.568206 2.075247 34 H 3.345004 2.316636 6.387177 3.352672 2.059612 35 H 4.387742 4.968389 6.946086 2.533526 5.201979 36 H 4.787816 3.928087 5.468431 3.115236 5.151568 37 H 3.827773 4.632079 7.092941 3.849695 5.928580 38 H 5.213091 4.584046 6.351265 0.972456 2.489187 39 H 6.457832 4.491646 4.493391 2.328318 3.849142 40 H 6.948558 2.570483 2.608283 5.836133 5.084404 41 H 8.352194 5.191126 2.597541 4.752723 5.393324 42 H 5.821927 3.149641 5.825213 4.845622 2.128084 43 H 2.452565 6.815105 11.105006 6.151107 6.682477 44 H 8.044063 6.188547 6.756348 4.634256 3.130033 45 H 4.439708 8.714472 12.666761 7.041155 8.080119 46 H 4.897779 7.386203 10.110493 3.881233 5.889526 47 H 6.780732 10.858203 14.517654 8.492895 9.729344 48 H 7.108162 9.844324 12.366012 6.147223 8.023818 6 7 8 9 10 6 N 0.000000 7 N 5.129825 0.000000 8 N 6.979120 2.254852 0.000000 9 N 7.612381 10.695700 12.765310 0.000000 10 C 3.202970 2.981005 4.424005 10.333097 0.000000 11 C 2.491290 4.471486 5.864498 10.045715 1.558402 12 C 3.549787 2.430094 3.603318 10.350800 1.548989 13 C 4.651900 3.361864 4.203087 11.779303 1.536036 14 C 3.034378 5.406958 6.926068 10.127350 2.553754 15 C 1.297330 4.929590 6.487176 8.869376 2.546890 16 C 5.509295 4.204492 4.387982 12.884833 2.574380 17 C 5.475416 3.645467 4.511218 12.166810 2.548321 18 C 1.379249 6.026486 7.801389 6.864872 4.410786 19 C 6.842170 5.098876 4.858608 14.183312 3.864265 20 C 6.814939 4.635694 4.969189 13.523120 3.842576 21 C 6.047959 2.199929 1.323503 12.298112 3.533851 22 C 2.314100 6.502036 7.984010 7.766374 4.791460 23 C 7.380465 5.253559 5.111396 14.448958 4.328487 24 C 2.458086 6.737596 8.668031 5.389379 5.515275 25 C 6.440165 1.321899 1.355336 11.800423 4.085014 26 C 3.735955 7.973069 9.819388 4.831778 6.818201 27 C 2.840960 6.460257 8.564385 4.832479 5.545699 28 C 4.873694 8.819371 10.745467 3.509287 7.911228 29 C 4.223577 7.473631 9.607511 3.509908 6.839752 30 C 5.069438 8.597654 10.649771 2.595193 7.921472 31 C 6.470616 9.728416 11.796177 1.159968 9.242895 32 H 3.327890 4.961262 5.978553 10.939909 2.140846 33 H 2.962059 2.720163 4.199035 9.365075 2.164534 34 H 3.988925 3.304957 3.917117 10.994574 2.197698 35 H 2.807872 5.334177 7.110254 9.346113 2.829651 36 H 4.068369 5.512142 6.830557 11.090767 2.771192 37 H 3.275106 6.411627 7.883628 10.194343 3.500348 38 H 3.768769 1.993184 4.083155 9.650580 1.934901 39 H 5.246342 3.541894 4.828587 11.462971 2.713068 40 H 7.577769 5.921286 5.385477 15.026336 4.725859 41 H 7.554436 5.219714 5.571445 13.929292 4.711314 42 H 6.373598 3.227732 2.152703 12.894030 3.924783 43 H 3.356631 7.350118 8.731302 7.731072 5.807639 44 H 7.161682 2.101098 2.150310 11.999323 4.923989 45 H 4.091004 8.429969 10.129643 5.633763 7.125674 46 H 2.471778 5.645246 7.815924 5.650268 4.742762 47 H 5.836452 9.800445 11.667053 3.491822 8.899250 48 H 4.855988 7.557976 9.746205 3.492574 7.152608 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167461 3.088193 1.393862 3.839503 4.492048 17 C 3.566391 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410204 5.889780 4.293173 2.217647 19 C 4.448055 4.387811 2.448925 4.862398 5.831684 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829589 2.528447 3.456234 6.032832 5.413417 22 C 3.915481 4.550153 6.181598 4.770562 2.436343 23 C 5.075361 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521601 7.020516 5.352427 3.585841 25 C 5.612395 3.475025 4.082592 6.531210 6.171636 26 C 6.159980 6.701190 8.326041 6.588379 4.722534 27 C 5.225214 5.707824 7.007973 5.441360 4.126023 28 C 7.353712 7.814526 9.423606 7.673776 5.972427 29 C 6.586576 6.978005 8.276348 6.709205 5.510733 30 C 7.537882 7.935878 9.402867 7.727160 6.302620 31 C 8.918586 9.259410 10.704551 9.041151 7.719751 32 H 1.093397 2.820921 2.634702 2.149549 2.110314 33 H 2.842383 1.091654 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071146 35 H 2.167379 4.190735 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780127 3.754698 39 H 3.753461 3.880688 2.130288 3.631861 4.938102 40 H 5.161223 5.067867 3.424289 5.643452 6.474515 41 H 5.624891 5.706663 3.422490 5.391186 7.023710 42 H 4.987575 2.864245 3.752476 6.271987 5.568178 43 H 4.950374 5.420819 7.181147 5.813851 3.495997 44 H 6.467618 4.458131 4.880595 7.254557 7.021237 45 H 6.338688 6.919255 8.607017 6.861786 4.846121 46 H 4.581835 5.060496 6.146664 4.726442 3.725669 47 H 8.289202 8.740411 10.415000 8.629814 6.866148 48 H 7.053620 7.377416 8.512038 7.063585 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796357 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510830 4.147678 6.837628 4.230616 4.780772 22 C 6.655099 7.280233 1.367515 8.010441 8.550309 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899983 7.769319 1.475714 9.253540 9.142173 25 C 4.683041 4.173643 7.310936 5.294668 4.836388 26 C 9.123625 9.133868 2.510062 10.488928 10.501124 27 C 8.072797 7.528458 2.483908 9.379344 8.906637 28 C 10.312729 10.122476 3.780505 11.670748 11.502619 29 C 9.391471 8.693906 3.763538 10.679812 10.060452 30 C 10.434117 9.927461 4.269714 11.758914 11.304754 31 C 11.781793 11.146805 5.704917 13.091582 12.513645 32 H 2.751934 3.850043 4.310124 3.981668 4.820213 33 H 4.138133 4.472478 3.618182 5.461287 5.724492 34 H 2.923811 4.160708 4.696627 4.203033 5.158415 35 H 4.565800 3.833886 4.109525 5.587747 4.990369 36 H 3.377840 3.005261 5.356389 4.164641 3.854490 37 H 4.558884 4.630795 4.321849 5.527154 5.584714 38 H 3.997519 2.873328 4.912443 5.045678 4.187598 39 H 3.350684 1.082981 6.586849 3.865954 2.145485 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411930 4.634027 7.088812 4.058838 5.147573 43 H 7.572317 8.317312 2.212293 8.917383 9.574531 44 H 5.567527 4.712713 8.037173 6.062597 5.266652 45 H 9.261734 9.535064 2.740363 10.627618 10.875140 46 H 7.295617 6.557493 2.672965 8.560017 7.927331 47 H 11.252224 11.157562 4.654904 12.617890 12.535418 48 H 9.716693 8.764546 4.630725 10.951200 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793627 8.843797 0.000000 24 C 7.841150 2.537994 9.783004 0.000000 25 C 2.091132 7.715554 5.337631 8.014551 0.000000 26 C 8.966711 3.031829 11.090278 1.400496 9.217618 27 C 7.909731 3.763461 9.720924 1.400251 7.721281 28 C 9.996837 4.411923 12.188689 2.421671 10.036227 29 C 9.057215 4.946491 10.951196 2.421943 8.676139 30 C 10.038583 5.208145 12.127068 2.794187 9.791668 31 C 11.270406 6.619397 13.398732 4.229412 10.872011 32 H 4.832636 4.221262 4.845964 5.693920 5.970424 33 H 3.239206 3.840984 6.110762 4.615235 3.884416 34 H 2.644658 4.517345 5.147156 5.954872 4.136156 35 H 6.343092 4.880195 5.736288 4.917805 6.513317 36 H 6.020113 5.791851 4.338272 6.412940 6.495577 37 H 6.910565 4.657291 5.956006 5.393499 7.551899 38 H 3.705138 5.655943 5.087983 5.587585 3.185215 39 H 4.597553 7.261049 3.369264 7.389151 4.185260 40 H 4.720487 8.515664 2.161347 9.973198 6.024605 41 H 5.585754 9.420152 2.144185 9.811624 5.310995 42 H 1.080328 6.933965 4.875633 8.211516 3.150494 43 H 7.625555 1.079879 9.813995 2.942754 8.520066 44 H 3.135364 8.552922 5.900867 8.604948 1.080400 45 H 9.182627 2.744857 11.344055 2.162149 9.658308 46 H 7.220023 4.025245 8.806466 2.146489 6.912497 47 H 10.897022 5.075215 13.184310 3.404368 10.998769 48 H 9.324537 5.884779 11.092373 3.404938 8.705459 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148831 8.073797 7.527296 8.390851 33 H 5.755559 4.825449 6.829814 6.063839 6.962706 34 H 7.021078 6.359842 8.228129 7.669787 8.514608 35 H 6.211738 4.761036 7.162927 5.941567 7.047774 36 H 7.669645 6.422032 8.738484 7.660623 8.735773 37 H 6.492811 5.654190 7.607130 6.900828 7.786311 38 H 6.947035 5.176157 7.788349 6.252224 7.487636 39 H 8.782178 6.970316 9.663044 8.043111 9.335717 40 H 11.150586 10.206557 12.381133 11.534276 12.557979 41 H 11.193360 9.448704 12.122119 10.523916 11.818885 42 H 9.268756 8.446168 10.381119 9.651312 10.555605 43 H 2.929747 4.299359 4.258227 5.300112 5.283170 44 H 9.811731 8.161166 10.523042 8.996885 10.151617 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276984 3.312129 0.000000 34 H 9.878851 2.593861 1.778320 0.000000 35 H 8.297120 3.058463 4.282399 4.730456 0.000000 36 H 10.023421 2.492838 4.743555 4.531046 1.775912 37 H 9.105223 2.474573 4.897822 4.856647 1.774433 38 H 8.654506 4.034882 2.571812 3.478964 3.480640 39 H 10.486106 4.305565 4.508529 4.617703 3.518802 40 H 13.917352 4.512085 6.141394 4.678339 6.463622 41 H 12.964234 5.796011 6.571735 6.158343 5.545972 42 H 11.835696 4.756172 3.632454 2.540780 6.741900 43 H 6.623139 5.156666 4.671480 5.291626 5.938297 44 H 11.136752 6.907494 4.774631 5.187815 7.120304 45 H 4.583693 6.828603 6.010727 7.074223 6.644200 46 H 4.597577 5.588899 4.280271 5.824825 3.959078 47 H 2.675653 8.947843 7.744587 9.086279 8.163129 48 H 2.675796 8.059320 6.514453 8.172849 6.186742 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149876 4.689410 2.394779 0.000000 40 H 4.973073 6.181355 6.023018 4.948314 0.000000 41 H 4.518757 6.285516 4.734759 2.494155 4.297952 42 H 6.246249 7.042846 4.522386 5.255262 4.317023 43 H 6.830499 5.623963 6.644424 8.318922 9.355299 44 H 7.183232 8.308085 3.709126 4.560071 6.823411 45 H 7.949843 6.655684 7.499261 9.293988 11.201524 46 H 5.630071 5.099240 4.217474 5.943340 9.439524 47 H 9.706605 8.493285 8.834685 10.723935 13.291030 48 H 7.930781 7.348343 6.307441 8.008323 11.862939 41 42 43 44 45 41 H 0.000000 42 H 6.043220 0.000000 43 H 10.463360 7.604926 0.000000 44 H 5.541747 4.166382 9.360417 0.000000 45 H 11.636934 9.362738 2.295581 10.334129 0.000000 46 H 8.425464 7.825698 4.765784 7.322361 4.294798 47 H 13.175193 11.234711 4.715163 11.495805 2.454999 48 H 10.459449 10.012244 6.316046 8.902983 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627299 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 3103.0266437447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845236760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2398 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000550 -0.000003392 -0.000002218 2 9 0.000000375 -0.000002201 -0.000000399 3 9 -0.000000365 0.000001937 0.000000407 4 8 -0.000000280 0.000001622 0.000000537 5 7 0.000000332 -0.000000822 0.000003238 6 7 0.000000049 -0.000000395 -0.000001583 7 7 -0.000000050 0.000000603 0.000004103 8 7 0.000000194 -0.000000648 0.000005417 9 7 -0.000000314 0.000001865 -0.000000501 10 6 -0.000000056 0.000000199 0.000000212 11 6 0.000000046 -0.000000363 -0.000001709 12 6 0.000000201 -0.000001282 0.000001437 13 6 -0.000000101 0.000000609 0.000000286 14 6 -0.000000253 0.000001152 -0.000002953 15 6 0.000000140 -0.000001210 -0.000001830 16 6 0.000000155 -0.000000550 -0.000000078 17 6 -0.000000413 0.000002304 0.000000505 18 6 0.000000309 -0.000001471 -0.000001686 19 6 -0.000000053 -0.000000172 -0.000000056 20 6 -0.000000446 0.000002788 0.000000620 21 6 0.000000343 -0.000001755 0.000004012 22 6 0.000000480 -0.000003124 -0.000002143 23 6 -0.000000192 0.000001504 0.000000435 24 6 0.000000051 -0.000000776 -0.000001524 25 6 0.000000018 0.000000551 0.000005344 26 6 0.000000193 -0.000001717 -0.000001962 27 6 -0.000000175 0.000000831 -0.000000670 28 6 0.000000176 -0.000001051 -0.000001704 29 6 -0.000000313 0.000001599 -0.000000559 30 6 -0.000000107 0.000000568 -0.000000921 31 6 -0.000000217 0.000001389 -0.000000757 32 1 0.000000187 -0.000001374 -0.000002111 33 1 0.000000274 -0.000001452 0.000001548 34 1 0.000000464 -0.000002486 0.000001044 35 1 -0.000000414 0.000002105 -0.000002646 36 1 -0.000000360 0.000001691 -0.000002973 37 1 -0.000000197 0.000000674 -0.000004308 38 1 -0.000000235 0.000001737 0.000001860 39 1 -0.000000540 0.000003302 0.000000769 40 1 0.000000206 -0.000001146 -0.000000201 41 1 -0.000000679 0.000004094 0.000000899 42 1 0.000000532 -0.000002800 0.000003656 43 1 0.000000665 -0.000004234 -0.000002239 44 1 -0.000000145 0.000001588 0.000006381 45 1 0.000000467 -0.000002986 -0.000002525 46 1 -0.000000282 0.000001625 -0.000000430 47 1 0.000000260 -0.000001783 -0.000002062 48 1 -0.000000478 0.000002854 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.09D-11 DEPred=-2.88D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.39181854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70824 0.29176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 -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 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.605418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702602 2.596027 2 9 0 -3.549745 -0.996946 1.767318 3 9 0 -6.992063 -0.956247 -1.398052 4 8 0 -0.814856 0.235623 -1.266415 5 7 0 -2.118012 2.018918 0.700435 6 7 0 1.555451 -1.053178 0.250004 7 7 0 -1.848187 2.725564 -0.421900 8 7 0 -3.657580 3.572031 0.624021 9 7 0 8.632078 0.992212 -1.669910 10 6 0 -1.513920 -0.222728 -0.135134 11 6 0 -0.878885 -1.581452 0.288206 12 6 0 -1.366048 0.817227 1.003283 13 6 0 -2.998720 -0.432969 -0.467665 14 6 0 -0.818761 -2.562035 -0.887501 15 6 0 0.489171 -1.409243 0.897560 16 6 0 -3.943090 -0.804531 0.487822 17 6 0 -3.470889 -0.248749 -1.767169 18 6 0 2.658565 -0.984784 1.075103 19 6 0 -5.286273 -0.986600 0.208965 20 6 0 -4.810125 -0.420895 -2.100116 21 6 0 -3.202432 2.529620 1.300690 22 6 0 2.416980 -1.301248 2.383379 23 6 0 -5.695600 -0.786908 -1.100047 24 6 0 3.953524 -0.574081 0.498790 25 6 0 -2.798485 3.644450 -0.421755 26 6 0 5.151760 -0.726276 1.207634 27 6 0 3.989683 -0.017068 -0.785395 28 6 0 6.357025 -0.323079 0.655867 29 6 0 5.189589 0.387627 -1.348660 30 6 0 6.378895 0.237042 -0.626882 31 6 0 7.624979 0.654413 -1.203897 32 1 0 -1.530677 -1.998298 1.060815 33 1 0 -0.311733 1.081042 1.105887 34 1 0 -1.733462 0.429154 1.952143 35 1 0 -0.159692 -2.178686 -1.667198 36 1 0 -1.814744 -2.714467 -1.309975 37 1 0 -0.436458 -3.527444 -0.547883 38 1 0 -1.011857 1.182620 -1.366707 39 1 0 -2.757867 0.030865 -2.532846 40 1 0 -5.983276 -1.271843 0.986457 41 1 0 -5.164102 -0.275460 -3.113368 42 1 0 -3.611562 2.120390 2.212968 43 1 0 3.101838 -1.308112 3.218281 44 1 0 -2.866386 4.390519 -1.200238 45 1 0 5.152419 -1.174059 2.195129 46 1 0 3.063268 0.096595 -1.335618 47 1 0 7.280160 -0.445686 1.210643 48 1 0 5.209145 0.820578 -2.342326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600369 4.266424 6.292516 0.000000 5 N 5.073523 3.504787 6.083718 2.957509 0.000000 6 N 2.560130 5.326202 8.705485 3.094978 4.809885 7 N 5.960915 4.641665 6.400630 2.825029 1.353436 8 N 7.158780 4.711083 5.976023 4.773515 2.188211 9 N 9.348245 12.812810 15.747514 9.485769 11.056089 10 C 3.851181 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372228 2.392219 3.829887 12 C 3.662965 2.939983 6.368960 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855145 14 C 3.920988 4.117747 6.399131 2.823204 5.019435 15 C 1.745161 4.152024 7.838616 3.014774 4.311445 16 C 5.233940 1.352351 3.588283 3.734316 3.368676 17 C 6.250855 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246793 9.962527 4.363113 5.654936 19 C 6.542095 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133793 4.587291 21 C 5.942281 3.574218 5.813413 4.189626 1.340555 22 C 1.715644 6.006158 10.146346 5.111529 5.867023 23 C 7.497146 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621484 11.115302 5.148691 6.605139 25 C 7.097814 5.186424 6.301243 4.033402 2.089188 26 C 4.705953 8.723686 12.422355 6.530442 7.787357 27 C 4.968844 8.019942 11.038847 4.835166 6.607334 28 C 6.079920 9.991672 13.521007 7.446019 8.792792 29 C 6.287151 9.380955 12.255655 6.006932 7.762792 30 C 6.759635 10.287507 13.446231 7.222123 8.782612 31 C 8.190717 11.680306 14.706796 8.450451 10.020690 32 H 2.775466 2.361882 6.079362 3.304361 4.075888 33 H 3.335159 3.903876 7.419371 2.568206 2.075246 34 H 3.345005 2.316637 6.387177 3.352672 2.059612 35 H 4.387742 4.968387 6.946084 2.533526 5.201979 36 H 4.787816 3.928083 5.468430 3.115237 5.151568 37 H 3.827773 4.632076 7.092940 3.849695 5.928580 38 H 5.213089 4.584048 6.351267 0.972456 2.489186 39 H 6.457833 4.491646 4.493391 2.328318 3.849140 40 H 6.948559 2.570483 2.608283 5.836133 5.084406 41 H 8.352195 5.191126 2.597541 4.752723 5.393322 42 H 5.821931 3.149637 5.825200 4.845618 2.128084 43 H 2.452565 6.815106 11.105006 6.151106 6.682478 44 H 8.044063 6.188550 6.756349 4.634255 3.130033 45 H 4.439708 8.714474 12.666761 7.041155 8.080123 46 H 4.897779 7.386202 10.110492 3.881233 5.889525 47 H 6.780732 10.858204 14.517655 8.492896 9.729348 48 H 7.108162 9.844324 12.366011 6.147223 8.023818 6 7 8 9 10 6 N 0.000000 7 N 5.129824 0.000000 8 N 6.979121 2.254852 0.000000 9 N 7.612381 10.695700 12.765316 0.000000 10 C 3.202970 2.981006 4.424001 10.333098 0.000000 11 C 2.491290 4.471486 5.864495 10.045715 1.558402 12 C 3.549789 2.430094 3.603318 10.350803 1.548989 13 C 4.651900 3.361867 4.203082 11.779304 1.536036 14 C 3.034378 5.406960 6.926064 10.127350 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546890 16 C 5.509295 4.204496 4.387979 12.884834 2.574380 17 C 5.475416 3.645469 4.511208 12.166810 2.548321 18 C 1.379250 6.026485 7.801392 6.864872 4.410787 19 C 6.842170 5.098881 4.858603 14.183313 3.864265 20 C 6.814939 4.635697 4.969178 13.523120 3.842576 21 C 6.047961 2.199929 1.323503 12.298118 3.533848 22 C 2.314100 6.502035 7.984013 7.766373 4.791460 23 C 7.380465 5.253563 5.111388 14.448958 4.328487 24 C 2.458086 6.737595 8.668035 5.389379 5.515275 25 C 6.440165 1.321899 1.355336 11.800425 4.085012 26 C 3.735955 7.973070 9.819395 4.831777 6.818202 27 C 2.840961 6.460254 8.564386 4.832479 5.545699 28 C 4.873693 8.819372 10.745474 3.509287 7.911229 29 C 4.223577 7.473629 9.607513 3.509908 6.839753 30 C 5.069438 8.597653 10.649776 2.595193 7.921473 31 C 6.470616 9.728415 11.796182 1.159968 9.242895 32 H 3.327890 4.961263 5.978551 10.939909 2.140846 33 H 2.962061 2.720161 4.199037 9.365079 2.164534 34 H 3.988927 3.304957 3.917118 10.994577 2.197698 35 H 2.807872 5.334178 7.110250 9.346113 2.829651 36 H 4.068369 5.512144 6.830551 11.090767 2.771192 37 H 3.275106 6.411628 7.883624 10.194341 3.500348 38 H 3.768768 1.993185 4.083152 9.650579 1.934901 39 H 5.246343 3.541894 4.828576 11.462971 2.713068 40 H 7.577768 5.921291 5.385474 15.026337 4.725859 41 H 7.554436 5.219716 5.571433 13.929291 4.711314 42 H 6.373600 3.227732 2.152703 12.894039 3.924779 43 H 3.356631 7.350116 8.731306 7.731072 5.807639 44 H 7.161681 2.101098 2.150310 11.999323 4.923988 45 H 4.091003 8.429970 10.129651 5.633763 7.125675 46 H 2.471778 5.645242 7.815922 5.650268 4.742761 47 H 5.836451 9.800446 11.667061 3.491822 8.899251 48 H 4.855988 7.557973 9.746206 3.492574 7.152608 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839501 4.492048 17 C 3.566391 3.638964 1.394844 3.627519 4.912189 18 C 3.672707 4.410206 5.889780 4.293173 2.217647 19 C 4.448055 4.387811 2.448925 4.862396 5.831684 20 C 4.744009 4.798509 2.438489 4.688913 6.168098 21 C 4.829587 2.528447 3.456228 6.032828 5.413417 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075361 5.073683 2.792551 5.194209 6.529098 24 C 4.940782 5.521603 7.020516 5.352427 3.585841 25 C 5.612394 3.475025 4.082591 6.531209 6.171636 26 C 6.159980 6.701193 8.326042 6.588378 4.722534 27 C 5.225215 5.707825 7.007973 5.441361 4.126024 28 C 7.353712 7.814529 9.423607 7.673775 5.972427 29 C 6.586576 6.978007 8.276348 6.709206 5.510733 30 C 7.537883 7.935880 9.402867 7.727160 6.302620 31 C 8.918586 9.259413 10.704551 9.041150 7.719751 32 H 1.093397 2.820921 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071148 35 H 2.167379 4.190735 3.542102 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714042 3.780128 3.754696 39 H 3.753462 3.880687 2.130288 3.631863 4.938103 40 H 5.161222 5.067868 3.424289 5.643450 6.474515 41 H 5.624892 5.706662 3.422490 5.391187 7.023710 42 H 4.987571 2.864246 3.752467 6.271982 5.568179 43 H 4.950374 5.420820 7.181147 5.813851 3.495997 44 H 6.467617 4.458131 4.880595 7.254556 7.021236 45 H 6.338687 6.919258 8.607018 6.861784 4.846120 46 H 4.581836 5.060495 6.146664 4.726444 3.725669 47 H 8.289202 8.740415 10.415000 8.629812 6.866148 48 H 7.053621 7.377417 8.512037 7.063586 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796357 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147669 6.837632 4.230610 4.780763 22 C 6.655100 7.280233 1.367515 8.010442 8.550309 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899984 7.769319 1.475714 9.253541 9.142173 25 C 4.683042 4.173639 7.310936 5.294669 4.836385 26 C 9.123626 9.133868 2.510062 10.488929 10.501124 27 C 8.072797 7.528458 2.483908 9.379344 8.906637 28 C 10.312730 10.122476 3.780505 11.670748 11.502619 29 C 9.391471 8.693906 3.763538 10.679812 10.060451 30 C 10.434117 9.927461 4.269714 11.758914 11.304754 31 C 11.781793 11.146805 5.704917 13.091582 12.513645 32 H 2.751933 3.850044 4.310124 3.981668 4.820214 33 H 4.138133 4.472478 3.618184 5.461287 5.724491 34 H 2.923811 4.160707 4.696629 4.203034 5.158414 35 H 4.565798 3.833885 4.109525 5.587744 4.990368 36 H 3.377837 3.005263 5.356389 4.164638 3.854491 37 H 4.558882 4.630796 4.321849 5.527152 5.584715 38 H 3.997521 2.873330 4.912440 5.045680 4.187600 39 H 3.350683 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411921 4.634015 7.088817 4.058827 5.147560 43 H 7.572318 8.317313 2.212293 8.917384 9.574531 44 H 5.567529 4.712711 8.037172 6.062600 5.266651 45 H 9.261735 9.535064 2.740363 10.627619 10.875140 46 H 7.295616 6.557492 2.672965 8.560016 7.927331 47 H 11.252225 11.157562 4.654904 12.617891 12.535418 48 H 9.716693 8.764545 4.630725 10.951200 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841155 2.537994 9.783004 0.000000 25 C 2.091132 7.715554 5.337630 8.014551 0.000000 26 C 8.966718 3.031830 11.090279 1.400496 9.217621 27 C 7.909733 3.763461 9.720923 1.400251 7.721280 28 C 9.996845 4.411923 12.188689 2.421671 10.036230 29 C 9.057218 4.946491 10.951195 2.421943 8.676138 30 C 10.038589 5.208145 12.127068 2.794187 9.791670 31 C 11.270412 6.619396 13.398732 4.229412 10.872013 32 H 4.832634 4.221261 4.845965 5.693920 5.970424 33 H 3.239208 3.840985 6.110761 4.615238 3.884415 34 H 2.644659 4.517347 5.147155 5.954875 4.136157 35 H 6.343088 4.880196 5.736286 4.917806 6.513315 36 H 6.020107 5.791851 4.338271 6.412940 6.495575 37 H 6.910561 4.657290 5.956005 5.393498 7.551897 38 H 3.705136 5.655940 5.087986 5.587583 3.185213 39 H 4.597544 7.261049 3.369264 7.389151 4.185254 40 H 4.720483 8.515665 2.161347 9.973198 6.024607 41 H 5.585743 9.420152 2.144185 9.811624 5.310990 42 H 1.080328 6.933972 4.875620 8.211523 3.150495 43 H 7.625560 1.079879 9.813996 2.942754 8.520067 44 H 3.135364 8.552922 5.900868 8.604948 1.080400 45 H 9.182636 2.744858 11.344055 2.162149 9.658312 46 H 7.220023 4.025244 8.806466 2.146489 6.912494 47 H 10.897031 5.075215 13.184311 3.404368 10.998773 48 H 9.324539 5.884779 11.092373 3.404938 8.705457 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073796 7.527296 8.390851 33 H 5.755563 4.825450 6.829818 6.063841 6.962709 34 H 7.021082 6.359844 8.228133 7.669789 8.514611 35 H 6.211737 4.761038 7.162926 5.941569 7.047774 36 H 7.669644 6.422033 8.738483 7.660624 8.735773 37 H 6.492808 5.654191 7.607127 6.900828 7.786310 38 H 6.947034 5.176154 7.788347 6.252221 7.487634 39 H 8.782178 6.970316 9.663044 8.043111 9.335717 40 H 11.150587 10.206557 12.381134 11.534276 12.557979 41 H 11.193359 9.448703 12.122119 10.523916 11.818885 42 H 9.268765 8.446172 10.381128 9.651317 10.555613 43 H 2.929747 4.299359 4.258228 5.300112 5.283170 44 H 9.811732 8.161164 10.523043 8.996883 10.151616 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276987 3.312128 0.000000 34 H 9.878854 2.593861 1.778320 0.000000 35 H 8.297120 3.058463 4.282400 4.730456 0.000000 36 H 10.023421 2.492837 4.743556 4.531046 1.775912 37 H 9.105221 2.474573 4.897822 4.856647 1.774433 38 H 8.654504 4.034882 2.571811 3.478964 3.480641 39 H 10.486105 4.305566 4.508528 4.617702 3.518803 40 H 13.917353 4.512084 6.141395 4.678339 6.463619 41 H 12.964233 5.796012 6.571735 6.158342 5.545971 42 H 11.835704 4.756168 3.632457 2.540781 6.741895 43 H 6.623139 5.156666 4.671481 5.291628 5.938298 44 H 11.136752 6.907493 4.774631 5.187816 7.120302 45 H 4.583693 6.828603 6.010731 7.074228 6.644199 46 H 4.597577 5.588900 4.280271 5.824826 3.959081 47 H 2.675653 8.947843 7.744592 9.086283 8.163128 48 H 2.675796 8.059320 6.514454 8.172850 6.186744 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149879 4.689412 2.394780 0.000000 40 H 4.973069 6.181353 6.023020 4.948314 0.000000 41 H 4.518758 6.285518 4.734761 2.494155 4.297952 42 H 6.246241 7.042842 4.522383 5.255251 4.317013 43 H 6.830499 5.623963 6.644421 8.318922 9.355300 44 H 7.183231 8.308084 3.709125 4.560066 6.823414 45 H 7.949841 6.655681 7.499260 9.293988 11.201525 46 H 5.630073 5.099242 4.217471 5.943340 9.439524 47 H 9.706603 8.493282 8.834684 10.723935 13.291031 48 H 7.930782 7.348344 6.307438 8.008322 11.862939 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463360 7.604934 0.000000 44 H 5.541744 4.166382 9.360416 0.000000 45 H 11.636934 9.362749 2.295582 10.334132 0.000000 46 H 8.425464 7.825699 4.765783 7.322357 4.294798 47 H 13.175192 11.234723 4.715163 11.495808 2.454999 48 H 10.459448 10.012247 6.316045 8.902980 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627299 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 3103.0267231507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846030684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003382 -0.000002229 2 9 0.000000364 -0.000002199 -0.000000402 3 9 -0.000000339 0.000001935 0.000000413 4 8 -0.000000259 0.000001619 0.000000570 5 7 0.000000281 -0.000000849 0.000003093 6 7 0.000000073 -0.000000376 -0.000001576 7 7 -0.000000171 0.000000422 0.000004023 8 7 0.000000252 -0.000000572 0.000005490 9 7 -0.000000338 0.000001903 -0.000000498 10 6 -0.000000028 0.000000194 0.000000204 11 6 0.000000033 -0.000000372 -0.000001718 12 6 0.000000207 -0.000001254 0.000001445 13 6 -0.000000113 0.000000630 0.000000230 14 6 -0.000000250 0.000001125 -0.000002983 15 6 0.000000121 -0.000001222 -0.000001797 16 6 0.000000122 -0.000000552 -0.000000032 17 6 -0.000000393 0.000002307 0.000000537 18 6 0.000000288 -0.000001458 -0.000001686 19 6 -0.000000002 -0.000000153 -0.000000014 20 6 -0.000000455 0.000002772 0.000000622 21 6 0.000000432 -0.000001699 0.000004091 22 6 0.000000499 -0.000003148 -0.000002143 23 6 -0.000000229 0.000001526 0.000000382 24 6 0.000000061 -0.000000773 -0.000001507 25 6 0.000000047 0.000000566 0.000005392 26 6 0.000000207 -0.000001704 -0.000001959 27 6 -0.000000169 0.000000837 -0.000000725 28 6 0.000000146 -0.000001043 -0.000001653 29 6 -0.000000329 0.000001566 -0.000000549 30 6 -0.000000116 0.000000608 -0.000000965 31 6 -0.000000187 0.000001329 -0.000000747 32 1 0.000000193 -0.000001359 -0.000002108 33 1 0.000000270 -0.000001455 0.000001566 34 1 0.000000451 -0.000002492 0.000001044 35 1 -0.000000410 0.000002108 -0.000002645 36 1 -0.000000351 0.000001692 -0.000002970 37 1 -0.000000201 0.000000677 -0.000004309 38 1 -0.000000265 0.000001742 0.000001850 39 1 -0.000000538 0.000003273 0.000000759 40 1 0.000000195 -0.000001135 -0.000000200 41 1 -0.000000679 0.000004078 0.000000892 42 1 0.000000547 -0.000002762 0.000003672 43 1 0.000000670 -0.000004237 -0.000002245 44 1 -0.000000156 0.000001579 0.000006367 45 1 0.000000466 -0.000002973 -0.000002517 46 1 -0.000000270 0.000001601 -0.000000437 47 1 0.000000266 -0.000001762 -0.000002047 48 1 -0.000000478 0.000002842 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 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= -1.14D-11 DEPred=-3.61D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.33629898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 -0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 -0.00001 -0.00001 -2.84256 D6 -0.75685 -0.00000 0.00000 -0.00001 -0.00001 -0.75686 D7 1.35651 0.00000 0.00000 -0.00001 -0.00001 1.35650 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 -1.02817 D11 1.05800 0.00000 0.00000 0.00001 0.00001 1.05801 D12 3.12129 0.00000 0.00000 0.00001 0.00001 3.12131 D13 1.97290 0.00000 0.00000 0.00003 0.00003 1.97293 D14 -2.22410 0.00000 0.00000 0.00003 0.00003 -2.22408 D15 -0.16081 0.00000 0.00000 0.00003 0.00003 -0.16078 D16 -0.01610 -0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 -0.00001 -0.00001 -3.02892 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13822 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00001 0.00001 -0.92016 D31 1.25126 0.00000 0.00000 0.00001 0.00001 1.25127 D32 -2.98623 0.00000 0.00000 0.00001 0.00001 -2.98623 D33 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D34 -0.81951 0.00000 0.00000 0.00001 0.00001 -0.81950 D35 1.22618 0.00000 0.00000 0.00001 0.00001 1.22619 D36 1.17584 -0.00000 0.00000 0.00001 0.00001 1.17585 D37 -2.93592 0.00000 0.00000 0.00001 0.00001 -2.93591 D38 -0.89023 -0.00000 0.00000 0.00001 0.00001 -0.89022 D39 1.23061 -0.00000 0.00000 0.00000 0.00000 1.23061 D40 -0.85353 0.00000 0.00000 0.00000 0.00000 -0.85352 D41 -2.96068 0.00000 0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 -0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 0.00000 0.00000 0.00000 0.00000 -0.90594 D45 -0.88771 -0.00000 0.00000 0.00000 0.00000 -0.88770 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 0.00000 0.00001 0.00001 -3.07063 D49 0.06470 0.00000 0.00000 0.00001 0.00001 0.06471 D50 1.14976 0.00000 0.00000 0.00001 0.00001 1.14977 D51 -1.99808 0.00000 0.00000 0.00001 0.00001 -1.99808 D52 -0.96892 0.00000 0.00000 0.00001 0.00001 -0.96892 D53 2.16642 0.00000 0.00000 0.00001 0.00001 2.16643 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93013 0.00000 0.00000 0.00000 0.00000 1.93014 D64 -1.22184 0.00000 0.00000 0.00000 0.00000 -1.22184 D65 -2.17109 0.00000 0.00000 0.00000 0.00000 -2.17109 D66 0.96012 0.00000 0.00000 0.00000 0.00000 0.96012 D67 -0.10464 0.00000 0.00000 0.00000 0.00000 -0.10464 D68 3.02657 0.00000 0.00000 0.00000 0.00000 3.02657 D69 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 0.00000 0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D74 0.01608 0.00000 0.00000 -0.00000 -0.00000 0.01608 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D77 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92655 -0.00000 0.00000 -0.00001 -0.00001 -2.92656 D90 0.21668 -0.00000 0.00000 -0.00001 -0.00001 0.21667 D91 0.22976 -0.00000 0.00000 -0.00001 -0.00001 0.22976 D92 -2.91019 0.00000 0.00000 -0.00001 -0.00001 -2.91019 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.062871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702613 2.596021 2 9 0 -3.549743 -0.996931 1.767321 3 9 0 -6.992068 -0.956245 -1.398042 4 8 0 -0.814859 0.235615 -1.266426 5 7 0 -2.118004 2.018916 0.700429 6 7 0 1.555449 -1.053182 0.250000 7 7 0 -1.848194 2.725554 -0.421914 8 7 0 -3.657554 3.572047 0.624042 9 7 0 8.632075 0.992231 -1.669896 10 6 0 -1.513921 -0.222733 -0.135142 11 6 0 -0.878887 -1.581458 0.288198 12 6 0 -1.366041 0.817223 1.003273 13 6 0 -2.998721 -0.432971 -0.467667 14 6 0 -0.818762 -2.562040 -0.887510 15 6 0 0.489168 -1.409251 0.897554 16 6 0 -3.943091 -0.804523 0.487825 17 6 0 -3.470893 -0.248760 -1.767171 18 6 0 2.658562 -0.984788 1.075102 19 6 0 -5.286274 -0.986591 0.208972 20 6 0 -4.810130 -0.420905 -2.100114 21 6 0 -3.202404 2.529634 1.300705 22 6 0 2.416975 -1.301257 2.383375 23 6 0 -5.695604 -0.786908 -1.100041 24 6 0 3.953521 -0.574082 0.498792 25 6 0 -2.798480 3.644452 -0.421752 26 6 0 5.151755 -0.726268 1.207640 27 6 0 3.989681 -0.017073 -0.785395 28 6 0 6.357020 -0.323066 0.655877 29 6 0 5.189588 0.387626 -1.348657 30 6 0 6.378891 0.237050 -0.626874 31 6 0 7.624976 0.654427 -1.203885 32 1 0 -1.530680 -1.998304 1.060806 33 1 0 -0.311724 1.081036 1.105871 34 1 0 -1.733451 0.429152 1.952136 35 1 0 -0.159691 -2.178691 -1.667206 36 1 0 -1.814745 -2.714469 -1.309987 37 1 0 -0.436461 -3.527450 -0.547892 38 1 0 -1.011865 1.182611 -1.366722 39 1 0 -2.757872 0.030847 -2.532853 40 1 0 -5.983277 -1.271826 0.986468 41 1 0 -5.164109 -0.275476 -3.113367 42 1 0 -3.611520 2.120412 2.212993 43 1 0 3.101831 -1.308123 3.218279 44 1 0 -2.866389 4.390519 -1.200237 45 1 0 5.152413 -1.174047 2.195137 46 1 0 3.063268 0.096584 -1.335622 47 1 0 7.280153 -0.445667 1.210657 48 1 0 5.209145 0.820575 -2.342325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754637 4.676620 0.000000 4 O 4.600373 4.266425 6.292516 0.000000 5 N 5.073522 3.504778 6.083721 2.957510 0.000000 6 N 2.560130 5.326200 8.705486 3.094981 4.809878 7 N 5.960920 4.641650 6.400618 2.825027 1.353436 8 N 7.158774 4.711080 5.976055 4.773527 2.188211 9 N 9.348245 12.812802 15.747517 9.485769 11.056072 10 C 3.851182 2.891941 5.669485 1.406618 2.467404 11 C 2.834613 3.108528 6.372227 2.392218 3.829887 12 C 3.662964 2.939979 6.368962 2.406991 1.449562 13 C 5.014511 2.369989 4.133549 2.419561 2.855146 14 C 3.920987 4.117760 6.399135 2.823202 5.019436 15 C 1.745161 4.152025 7.838614 3.014777 4.311442 16 C 5.233936 1.352351 3.588283 3.734316 3.368672 17 C 6.250852 3.613670 3.610466 2.745884 3.614099 18 C 2.534431 6.246788 9.962525 4.363117 5.654927 19 C 6.542089 2.333259 2.343746 4.864580 4.394603 20 C 7.399405 4.108216 2.353794 4.133793 4.587298 21 C 5.942272 3.574218 5.813444 4.189636 1.340555 22 C 1.715644 6.006152 10.146341 5.111534 5.867018 23 C 7.497140 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621479 11.115302 5.148694 6.605128 25 C 7.097815 5.186413 6.301248 4.033410 2.089188 26 C 4.705953 8.723678 12.422355 6.530444 7.787342 27 C 4.968844 8.019938 11.038849 4.835168 6.607325 28 C 6.079920 9.991664 13.521008 7.446021 8.792776 29 C 6.287151 9.380950 12.255659 6.006934 7.762780 30 C 6.759635 10.287500 13.446234 7.222124 8.782597 31 C 8.190717 11.680299 14.706799 8.450452 10.020674 32 H 2.775466 2.361890 6.079357 3.304361 4.075889 33 H 3.335162 3.903874 7.419372 2.568205 2.075247 34 H 3.344999 2.316633 6.387180 3.352671 2.059612 35 H 4.387741 4.968398 6.946092 2.533524 5.201979 36 H 4.787816 3.928101 5.468435 3.115231 5.151570 37 H 3.827772 4.632090 7.092942 3.849693 5.928580 38 H 5.213098 4.584043 6.351260 0.972456 2.489189 39 H 6.457831 4.491646 4.493391 2.328318 3.849150 40 H 6.948552 2.570483 2.608283 5.836133 5.084401 41 H 8.352190 5.191126 2.597541 4.752723 5.393332 42 H 5.821916 3.149646 5.825246 4.845630 2.128084 43 H 2.452565 6.815098 11.105000 6.151111 6.682473 44 H 8.044066 6.188537 6.756348 4.634261 3.130033 45 H 4.439708 8.714466 12.666759 7.041158 8.080107 46 H 4.897779 7.386200 10.110496 3.881236 5.889520 47 H 6.780732 10.858196 14.517654 8.492897 9.729330 48 H 7.108162 9.844320 12.366017 6.147225 8.023808 6 7 8 9 10 6 N 0.000000 7 N 5.129825 0.000000 8 N 6.979115 2.254852 0.000000 9 N 7.612381 10.695695 12.765288 0.000000 10 C 3.202969 2.981002 4.424012 10.333094 0.000000 11 C 2.491290 4.471484 5.864503 10.045716 1.558402 12 C 3.549780 2.430094 3.603319 10.350786 1.548989 13 C 4.651900 3.361858 4.203101 11.779303 1.536036 14 C 3.034380 5.406955 6.926078 10.127354 2.553754 15 C 1.297330 4.929591 6.487175 8.869376 2.546890 16 C 5.509294 4.204482 4.387990 12.884831 2.574380 17 C 5.475416 3.645465 4.511242 12.166813 2.548321 18 C 1.379250 6.026487 7.801380 6.864872 4.410785 19 C 6.842170 5.098866 4.858620 14.183311 3.864265 20 C 6.814940 4.635691 4.969217 13.523125 3.842575 21 C 6.047951 2.199929 1.323503 12.298088 3.533858 22 C 2.314100 6.502040 7.984000 7.766374 4.791459 23 C 7.380466 5.253552 5.111418 14.448960 4.328487 24 C 2.458086 6.737596 8.668018 5.389379 5.515273 25 C 6.440164 1.321899 1.355336 11.800412 4.085016 26 C 3.735956 7.973067 9.819370 4.831778 6.818199 27 C 2.840960 6.460256 8.564374 4.832479 5.545697 28 C 4.873694 8.819368 10.745447 3.509287 7.911225 29 C 4.223577 7.473629 9.607497 3.509908 6.839750 30 C 5.069438 8.597650 10.649753 2.595193 7.921470 31 C 6.470616 9.728412 11.796157 1.159968 9.242892 32 H 3.327890 4.961261 5.978559 10.939909 2.140846 33 H 2.962050 2.720167 4.199032 9.365058 2.164533 34 H 3.988915 3.304957 3.917116 10.994557 2.197698 35 H 2.807873 5.334175 7.110264 9.346117 2.829652 36 H 4.068370 5.512137 6.830571 11.090771 2.771192 37 H 3.275109 6.411624 7.883637 10.194349 3.500348 38 H 3.768774 1.993184 4.083163 9.650582 1.934900 39 H 5.246343 3.541896 4.828614 11.462977 2.713067 40 H 7.577768 5.921275 5.385484 15.026334 4.725859 41 H 7.554437 5.219713 5.571478 13.929299 4.711314 42 H 6.373587 3.227732 2.152703 12.894000 3.924792 43 H 3.356631 7.350123 8.731290 7.731072 5.807639 44 H 7.161683 2.101098 2.150310 11.999316 4.923991 45 H 4.091004 8.429967 10.129624 5.633763 7.125672 46 H 2.471777 5.645247 7.815918 5.650268 4.742760 47 H 5.836452 9.800441 11.667030 3.491822 8.899247 48 H 4.855987 7.557974 9.746194 3.492574 7.152605 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167463 3.088192 1.393861 3.839510 4.492048 17 C 3.566388 3.638967 1.394844 3.627515 4.912188 18 C 3.672707 4.410196 5.889779 4.293175 2.217647 19 C 4.448056 4.387811 2.448925 4.862405 5.831683 20 C 4.744006 4.798513 2.438489 4.688911 6.168096 21 C 4.829594 2.528447 3.456248 6.032841 5.413414 22 C 3.915481 4.550148 6.181596 4.770562 2.436343 23 C 5.075360 5.073685 2.792551 5.194213 6.529097 24 C 4.940782 5.521591 7.020515 5.352429 3.585841 25 C 5.612397 3.475026 4.082595 6.531214 6.171638 26 C 6.159981 6.701178 8.326040 6.588383 4.722534 27 C 5.225214 5.707814 7.007973 5.441361 4.126023 28 C 7.353713 7.814513 9.423605 7.673780 5.972427 29 C 6.586575 6.977994 8.276348 6.709207 5.510732 30 C 7.537883 7.935865 9.402866 7.727163 6.302620 31 C 8.918586 9.259397 10.704550 9.041154 7.719751 32 H 1.093397 2.820923 2.634700 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624186 34 H 2.746183 1.089004 2.863497 4.224627 3.071140 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224363 2.424010 2.714037 3.780125 3.754703 39 H 3.753456 3.880692 2.130288 3.631853 4.938101 40 H 5.161225 5.067867 3.424289 5.643461 6.474514 41 H 5.624887 5.706666 3.422490 5.391183 7.023708 42 H 4.987581 2.864245 3.752496 6.271999 5.568173 43 H 4.950374 5.420814 7.181144 5.813851 3.495997 44 H 6.467620 4.458132 4.880596 7.254560 7.021240 45 H 6.338689 6.919244 8.607015 6.861790 4.846121 46 H 4.581834 5.060487 6.146665 4.726441 3.725668 47 H 8.289203 8.740398 10.414998 8.629818 6.866149 48 H 7.053620 7.377406 8.512038 7.063586 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510839 4.147701 6.837615 4.230630 4.780798 22 C 6.655095 7.280232 1.367515 8.010437 8.550307 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899981 7.769321 1.475714 9.253539 9.142175 25 C 4.683038 4.173654 7.310933 5.294666 4.836399 26 C 9.123621 9.133869 2.510062 10.488925 10.501125 27 C 8.072796 7.528461 2.483908 9.379343 8.906641 28 C 10.312726 10.122478 3.780505 11.670745 11.502622 29 C 9.391469 8.693910 3.763538 10.679811 10.060456 30 C 10.434114 9.927464 4.269714 11.758913 11.304758 31 C 11.781790 11.146809 5.704917 13.091581 12.513650 32 H 2.751934 3.850037 4.310124 3.981667 4.820207 33 H 4.138132 4.472480 3.618173 5.461287 5.724494 34 H 2.923811 4.160711 4.696615 4.203035 5.158419 35 H 4.565808 3.833886 4.109526 5.587755 4.990371 36 H 3.377851 3.005257 5.356390 4.164651 3.854488 37 H 4.558891 4.630791 4.321852 5.527160 5.584711 38 H 3.997515 2.873325 4.912449 5.045673 4.187594 39 H 3.350683 1.082981 6.586851 3.865954 2.145485 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411948 4.634054 7.088794 4.058863 5.147606 43 H 7.572312 8.317311 2.212293 8.917378 9.574528 44 H 5.567522 4.712721 8.037174 6.062592 5.266660 45 H 9.261730 9.535064 2.740363 10.627614 10.875140 46 H 7.295616 6.557496 2.672965 8.560018 7.927335 47 H 11.252220 11.157563 4.654904 12.617887 12.535420 48 H 9.716692 8.764550 4.630725 10.951201 10.098803 21 22 23 24 25 21 C 0.000000 22 C 6.886605 0.000000 23 C 4.793649 8.843793 0.000000 24 C 7.841134 2.537994 9.783004 0.000000 25 C 2.091132 7.715553 5.337635 8.014546 0.000000 26 C 8.966690 3.031829 11.090278 1.400496 9.217611 27 C 7.909717 3.763461 9.720926 1.400251 7.721278 28 C 9.996814 4.411923 12.188689 2.421671 10.036218 29 C 9.057198 4.946491 10.951198 2.421943 8.676134 30 C 10.038562 5.208145 12.127069 2.794187 9.791660 31 C 11.270383 6.619397 13.398734 4.229412 10.872001 32 H 4.832642 4.221261 4.845960 5.693920 5.970426 33 H 3.239201 3.840981 6.110763 4.615222 3.884416 34 H 2.644657 4.517335 5.147159 5.954858 4.136156 35 H 6.343100 4.880195 5.736294 4.917808 6.513321 36 H 6.020127 5.791851 4.338276 6.412942 6.495581 37 H 6.910573 4.657291 5.956007 5.393503 7.551902 38 H 3.705145 5.655950 5.087979 5.587591 3.185219 39 H 4.597577 7.261049 3.369264 7.389154 4.185276 40 H 4.720497 8.515659 2.161347 9.973195 6.024600 41 H 5.585782 9.420151 2.144185 9.811627 5.311010 42 H 1.080328 6.933946 4.875665 8.211494 3.150494 43 H 7.625539 1.079879 9.813991 2.942754 8.520065 44 H 3.135364 8.552924 5.900868 8.604947 1.080400 45 H 9.182605 2.744856 11.344053 2.162149 9.658299 46 H 7.220014 4.025245 8.806469 2.146489 6.912497 47 H 10.896996 5.075215 13.184310 3.404368 10.998758 48 H 9.324522 5.884779 11.092377 3.404938 8.705455 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148831 8.073797 7.527295 8.390851 33 H 5.755546 4.825435 6.829799 6.063824 6.962690 34 H 7.021063 6.359829 8.228112 7.669773 8.514592 35 H 6.211741 4.761037 7.162931 5.941569 7.047777 36 H 7.669648 6.422033 8.738487 7.660624 8.735776 37 H 6.492817 5.654192 7.607136 6.900831 7.786317 38 H 6.947040 5.176161 7.788353 6.252227 7.487639 39 H 8.782181 6.970321 9.663048 8.043117 9.335722 40 H 11.150582 10.206556 12.381129 11.534274 12.557976 41 H 11.193362 9.448709 12.122123 10.523922 11.818891 42 H 9.268728 8.446149 10.381088 9.651290 10.555578 43 H 2.929746 4.299360 4.258227 5.300113 5.283170 44 H 9.811727 8.161167 10.523037 8.996884 10.151613 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276967 3.312132 0.000000 34 H 9.878834 2.593863 1.778320 0.000000 35 H 8.297124 3.058463 4.282393 4.730454 0.000000 36 H 10.023425 2.492838 4.743554 4.531049 1.775912 37 H 9.105229 2.474573 4.897820 4.856647 1.774433 38 H 8.654508 4.034882 2.571815 3.478966 3.480638 39 H 10.486111 4.305558 4.508531 4.617706 3.518799 40 H 13.917350 4.512085 6.141394 4.678340 6.463631 41 H 12.964240 5.796004 6.571738 6.158347 5.545972 42 H 11.835667 4.756180 3.632447 2.540778 6.741910 43 H 6.623139 5.156666 4.671478 5.291615 5.938297 44 H 11.136746 6.907495 4.774633 5.187815 7.120308 45 H 4.583693 6.828604 6.010715 7.074208 6.644204 46 H 4.597578 5.588898 4.280258 5.824815 3.959077 47 H 2.675653 8.947844 7.744572 9.086261 8.163133 48 H 2.675796 8.059319 6.514438 8.172836 6.186743 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979330 4.815209 0.000000 39 H 3.149865 4.689402 2.394778 0.000000 40 H 4.973086 6.181364 6.023013 4.948314 0.000000 41 H 4.518751 6.285511 4.734756 2.494155 4.297952 42 H 6.246268 7.042857 4.522393 5.255288 4.317044 43 H 6.830499 5.623964 6.644433 8.318922 9.355291 44 H 7.183234 8.308088 3.709130 4.560086 6.823402 45 H 7.949847 6.655691 7.499267 9.293990 11.201519 46 H 5.630070 5.099240 4.217480 5.943345 9.439524 47 H 9.706609 8.493292 8.834689 10.723939 13.291025 48 H 7.930781 7.348345 6.307444 8.008329 11.862938 41 42 43 44 45 41 H 0.000000 42 H 6.043254 0.000000 43 H 10.463358 7.604902 0.000000 44 H 5.541759 4.166382 9.360419 0.000000 45 H 11.636935 9.362708 2.295579 10.334125 0.000000 46 H 8.425470 7.825685 4.765785 7.322365 4.294798 47 H 13.175196 11.234678 4.715162 11.495799 2.454998 48 H 10.459457 10.012225 6.316046 8.902983 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627300 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 3103.0265711813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844511418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3395 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000553 -0.000003418 -0.000002217 2 9 0.000000395 -0.000002226 -0.000000380 3 9 -0.000000369 0.000001935 0.000000403 4 8 -0.000000294 0.000001632 0.000000525 5 7 0.000000114 -0.000000767 0.000003588 6 7 -0.000000066 -0.000000435 -0.000001570 7 7 0.000000335 0.000000812 0.000003844 8 7 0.000000254 -0.000001088 0.000005491 9 7 -0.000000387 0.000001814 -0.000000472 10 6 -0.000000074 0.000000149 0.000000133 11 6 0.000000056 -0.000000388 -0.000001682 12 6 0.000000232 -0.000001398 0.000001368 13 6 -0.000000088 0.000000628 0.000000316 14 6 -0.000000262 0.000001165 -0.000002965 15 6 0.000000306 -0.000001129 -0.000001854 16 6 0.000000111 -0.000000549 -0.000000136 17 6 -0.000000417 0.000002322 0.000000506 18 6 0.000000107 -0.000001494 -0.000001820 19 6 -0.000000008 -0.000000188 -0.000000014 20 6 -0.000000449 0.000002804 0.000000612 21 6 0.000000068 -0.000001581 0.000003944 22 6 0.000000472 -0.000003129 -0.000001974 23 6 -0.000000197 0.000001501 0.000000417 24 6 0.000000166 -0.000000786 -0.000001478 25 6 -0.000000096 0.000000638 0.000005432 26 6 0.000000309 -0.000001712 -0.000001925 27 6 -0.000000160 0.000000902 -0.000000799 28 6 0.000000134 -0.000001083 -0.000001698 29 6 -0.000000266 0.000001618 -0.000000550 30 6 -0.000000253 0.000000525 -0.000000900 31 6 -0.000000057 0.000001470 -0.000000828 32 1 0.000000190 -0.000001387 -0.000002104 33 1 0.000000307 -0.000001421 0.000001535 34 1 0.000000448 -0.000002475 0.000001073 35 1 -0.000000431 0.000002097 -0.000002622 36 1 -0.000000362 0.000001696 -0.000002969 37 1 -0.000000207 0.000000681 -0.000004300 38 1 -0.000000209 0.000001753 0.000001881 39 1 -0.000000534 0.000003315 0.000000782 40 1 0.000000205 -0.000001157 -0.000000206 41 1 -0.000000686 0.000004102 0.000000906 42 1 0.000000593 -0.000002769 0.000003533 43 1 0.000000692 -0.000004240 -0.000002218 44 1 -0.000000110 0.000001566 0.000006368 45 1 0.000000455 -0.000002994 -0.000002537 46 1 -0.000000307 0.000001633 -0.000000418 47 1 0.000000268 -0.000001797 -0.000002071 48 1 -0.000000481 0.000002852 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000099 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.18D-11 DEPred=-1.06D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.95993170D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55763 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00002 0.00002 -2.84254 D6 -0.75686 0.00000 0.00000 0.00002 0.00002 -0.75683 D7 1.35650 0.00000 0.00000 0.00002 0.00002 1.35652 D8 3.03736 -0.00000 0.00000 -0.00003 -0.00003 3.03734 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00993 D10 -1.02817 -0.00000 0.00000 -0.00002 -0.00002 -1.02819 D11 1.05801 -0.00000 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0.00000 0.00001 0.00001 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.957638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762560 -1.702598 2.596038 2 9 0 -3.549742 -0.996948 1.767324 3 9 0 -6.992062 -0.956242 -1.398045 4 8 0 -0.814853 0.235613 -1.266412 5 7 0 -2.118010 2.018923 0.700422 6 7 0 1.555451 -1.053177 0.250011 7 7 0 -1.848167 2.725567 -0.421911 8 7 0 -3.657600 3.572011 0.623960 9 7 0 8.632074 0.992226 -1.669910 10 6 0 -1.513918 -0.222730 -0.135128 11 6 0 -0.878884 -1.581452 0.288222 12 6 0 -1.366049 0.817233 1.003282 13 6 0 -2.998717 -0.432971 -0.467660 14 6 0 -0.818765 -2.562044 -0.887477 15 6 0 0.489173 -1.409240 0.897572 16 6 0 -3.943087 -0.804533 0.487828 17 6 0 -3.470887 -0.248749 -1.767163 18 6 0 2.658568 -0.984783 1.075107 19 6 0 -5.286271 -0.986600 0.208972 20 6 0 -4.810124 -0.420892 -2.100109 21 6 0 -3.202453 2.529611 1.300645 22 6 0 2.416988 -1.301245 2.383384 23 6 0 -5.695598 -0.786906 -1.100040 24 6 0 3.953526 -0.574080 0.498791 25 6 0 -2.798478 3.644439 -0.421794 26 6 0 5.151771 -0.726342 1.207604 27 6 0 3.989672 -0.016998 -0.785364 28 6 0 6.357035 -0.323142 0.655837 29 6 0 5.189577 0.387701 -1.348629 30 6 0 6.378892 0.237049 -0.626881 31 6 0 7.624976 0.654425 -1.203896 32 1 0 -1.530675 -1.998291 1.060836 33 1 0 -0.311733 1.081048 1.105888 34 1 0 -1.733467 0.429168 1.952144 35 1 0 -0.159695 -2.178703 -1.667178 36 1 0 -1.814749 -2.714475 -1.309949 37 1 0 -0.436464 -3.527452 -0.547852 38 1 0 -1.011843 1.182612 -1.366704 39 1 0 -2.757864 0.030866 -2.532840 40 1 0 -5.983274 -1.271843 0.986464 41 1 0 -5.164102 -0.275455 -3.113361 42 1 0 -3.611599 2.120381 2.212916 43 1 0 3.101849 -1.308106 3.218283 44 1 0 -2.866370 4.390504 -1.200281 45 1 0 5.152437 -1.174183 2.195073 46 1 0 3.063249 0.096716 -1.335564 47 1 0 7.280177 -0.445802 1.210588 48 1 0 5.209125 0.820707 -2.342272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754651 4.676621 0.000000 4 O 4.600371 4.266424 6.292516 0.000000 5 N 5.073536 3.504799 6.083712 2.957507 0.000000 6 N 2.560130 5.326199 8.705484 3.094973 4.809884 7 N 5.960920 4.641684 6.400641 2.825030 1.353437 8 N 7.158799 4.711083 5.975970 4.773497 2.188211 9 N 9.348243 12.812807 15.747510 9.485763 11.056079 10 C 3.851186 2.891939 5.669484 1.406618 2.467404 11 C 2.834613 3.108515 6.372231 2.392219 3.829888 12 C 3.662976 2.939988 6.368956 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855143 14 C 3.920984 4.117733 6.399131 2.823206 5.019434 15 C 1.745161 4.152022 7.838619 3.014772 4.311447 16 C 5.233946 1.352351 3.588283 3.734316 3.368681 17 C 6.250862 3.613670 3.610466 2.745883 3.614081 18 C 2.534430 6.246793 9.962527 4.363110 5.654939 19 C 6.542102 2.333259 2.343746 4.864580 4.394607 20 C 7.399417 4.108216 2.353794 4.133793 4.587281 21 C 5.942303 3.574216 5.813366 4.189612 1.340555 22 C 1.715645 6.006163 10.146351 5.111529 5.867034 23 C 7.497153 3.587561 1.341007 4.989479 4.890141 24 C 3.981740 7.621484 11.115301 5.148687 6.605139 25 C 7.097824 5.186435 6.301228 4.033391 2.089188 26 C 4.705953 8.723694 12.422356 6.530444 7.787389 27 C 4.968841 8.019930 11.038842 4.835150 6.607292 28 C 6.079920 9.991678 13.521007 7.446020 8.792817 29 C 6.287148 9.380944 12.255650 6.006918 7.762752 30 C 6.759632 10.287504 13.446228 7.222117 8.782605 31 C 8.190715 11.680304 14.706792 8.450445 10.020681 32 H 2.775466 2.361873 6.079367 3.304362 4.075889 33 H 3.335167 3.903878 7.419367 2.568208 2.075246 34 H 3.345022 2.316640 6.387170 3.352673 2.059612 35 H 4.387738 4.968376 6.946084 2.533528 5.201979 36 H 4.787813 3.928067 5.468429 3.115238 5.151565 37 H 3.827767 4.632060 7.092941 3.849696 5.928580 38 H 5.213086 4.584053 6.351275 0.972456 2.489183 39 H 6.457838 4.491645 4.493392 2.328316 3.849125 40 H 6.948565 2.570484 2.608283 5.836133 5.084410 41 H 8.352203 5.191126 2.597541 4.752723 5.393309 42 H 5.821960 3.149623 5.825133 4.845603 2.128084 43 H 2.452567 6.815113 11.105014 6.151106 6.682490 44 H 8.044070 6.188563 6.756340 4.634244 3.130033 45 H 4.439709 8.714488 12.666762 7.041161 8.080180 46 H 4.897774 7.386181 10.110485 3.881205 5.889445 47 H 6.780733 10.858216 14.517655 8.492901 9.729391 48 H 7.108158 9.844307 12.366004 6.147204 8.023753 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979119 2.254852 0.000000 9 N 7.612382 10.695674 12.765313 0.000000 10 C 3.202968 2.981011 4.423985 10.333095 0.000000 11 C 2.491290 4.471489 5.864483 10.045717 1.558402 12 C 3.549790 2.430093 3.603317 10.350799 1.548989 13 C 4.651898 3.361878 4.203051 11.779300 1.536036 14 C 3.034380 5.406964 6.926042 10.127359 2.553753 15 C 1.297330 4.929587 6.487176 8.869377 2.546891 16 C 5.509293 4.204512 4.387958 12.884831 2.574380 17 C 5.475415 3.645473 4.511157 12.166805 2.548321 18 C 1.379249 6.026477 7.801403 6.864872 4.410786 19 C 6.842169 5.098897 4.858572 14.183310 3.864265 20 C 6.814939 4.635703 4.969119 13.523116 3.842576 21 C 6.047963 2.199929 1.323503 12.298122 3.533833 22 C 2.314101 6.502034 7.984035 7.766370 4.791463 23 C 7.380464 5.253575 5.111337 14.448954 4.328486 24 C 2.458086 6.737582 8.668043 5.389378 5.515274 25 C 6.440157 1.321899 1.355336 11.800405 4.085006 26 C 3.735950 7.973088 9.819444 4.831777 6.818208 27 C 2.840968 6.460196 8.564342 4.832479 5.545686 28 C 4.873690 8.819382 10.745517 3.509287 7.911233 29 C 4.223583 7.473572 9.607470 3.509909 6.839741 30 C 5.069439 8.597630 10.649777 2.595193 7.921470 31 C 6.470617 9.728390 11.796181 1.159968 9.242892 32 H 3.327890 4.961268 5.978540 10.939910 2.140847 33 H 2.962063 2.720154 4.199044 9.365075 2.164534 34 H 3.988932 3.304957 3.917119 10.994578 2.197698 35 H 2.807873 5.334182 7.110229 9.346123 2.829651 36 H 4.068370 5.512150 6.830521 11.090776 2.771190 37 H 3.275111 6.411631 7.883605 10.194356 3.500347 38 H 3.768755 1.993184 4.083136 9.650561 1.934902 39 H 5.246341 3.541890 4.828521 11.462965 2.713067 40 H 7.577767 5.921310 5.385451 15.026334 4.725859 41 H 7.554436 5.219718 5.571365 13.929287 4.711315 42 H 6.373608 3.227733 2.152702 12.894054 3.924761 43 H 3.356631 7.350115 8.731335 7.731064 5.807643 44 H 7.161669 2.101098 2.150310 11.999295 4.923983 45 H 4.090992 8.430013 10.129734 5.633764 7.125686 46 H 2.471792 5.645143 7.815832 5.650269 4.742737 47 H 5.836446 9.800475 11.667130 3.491821 8.899260 48 H 4.855996 7.557886 9.746128 3.492574 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549967 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532137 3.910755 3.075938 0.000000 15 C 1.507497 2.900036 3.870703 2.495208 0.000000 16 C 3.167457 3.088195 1.393862 3.839493 4.492048 17 C 3.566396 3.638959 1.394844 3.627525 4.912192 18 C 3.672706 4.410211 5.889780 4.293173 2.217647 19 C 4.448054 4.387810 2.448925 4.862390 5.831685 20 C 4.744014 4.798504 2.438489 4.688918 6.168101 21 C 4.829577 2.528447 3.456198 6.032811 5.413420 22 C 3.915481 4.550165 6.181603 4.770560 2.436343 23 C 5.075363 5.073679 2.792551 5.194209 6.529100 24 C 4.940782 5.521606 7.020514 5.352429 3.585841 25 C 5.612388 3.475024 4.082582 6.531199 6.171633 26 C 6.159974 6.701219 8.326045 6.588358 4.722530 27 C 5.225222 5.707797 7.007964 5.441392 4.126028 28 C 7.353707 7.814550 9.423609 7.673760 5.972424 29 C 6.586583 6.977981 8.276338 6.709234 5.510736 30 C 7.537883 7.935878 9.402864 7.727166 6.302620 31 C 8.918588 9.259410 10.704547 9.041159 7.719752 32 H 1.093397 2.820920 2.634706 2.149548 2.110314 33 H 2.842384 1.091654 3.462396 4.183624 2.624192 34 H 2.746186 1.089004 2.863493 4.224628 3.071155 35 H 2.167379 4.190737 3.542100 1.090530 2.755186 36 H 2.171114 4.245625 2.704902 1.092567 3.447441 37 H 2.163717 4.706000 4.018381 1.092479 2.726330 38 H 3.224362 2.424004 2.714048 3.780130 3.754690 39 H 3.753469 3.880680 2.130287 3.631874 4.938106 40 H 5.161220 5.067868 3.424289 5.643441 6.474515 41 H 5.624898 5.706656 3.422489 5.391197 7.023715 42 H 4.987559 2.864246 3.752428 6.271959 5.568186 43 H 4.950375 5.420831 7.181152 5.813849 3.495998 44 H 6.467612 4.458130 4.880590 7.254547 7.021231 45 H 6.338674 6.919304 8.607024 6.861744 4.846111 46 H 4.581850 5.060438 6.146647 4.726502 3.725677 47 H 8.289194 8.740449 10.415006 8.629787 6.866143 48 H 7.053632 7.377374 8.512024 7.063631 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796357 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510801 4.147624 6.837646 4.230577 4.780711 22 C 6.655104 7.280237 1.367515 8.010447 8.550314 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899983 7.769317 1.475714 9.253540 9.142171 25 C 4.683043 4.173615 7.310935 5.294667 4.836360 26 C 9.123631 9.133869 2.510061 10.488933 10.501124 27 C 8.072788 7.528451 2.483908 9.379336 8.906632 28 C 10.312734 10.122475 3.780504 11.670751 11.502618 29 C 9.391462 8.693899 3.763538 10.679804 10.060445 30 C 10.434114 9.927457 4.269713 11.758911 11.304750 31 C 11.781790 11.146801 5.704916 13.091579 12.513641 32 H 2.751932 3.850052 4.310123 3.981669 4.820222 33 H 4.138133 4.472474 3.618190 5.461286 5.724487 34 H 2.923810 4.160702 4.696639 4.203030 5.158408 35 H 4.565791 3.833890 4.109523 5.587739 4.990372 36 H 3.377826 3.005270 5.356388 4.164630 3.854497 37 H 4.558873 4.630803 4.321850 5.527145 5.584721 38 H 3.997528 2.873335 4.912429 5.045688 4.187606 39 H 3.350684 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865394 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411882 4.633962 7.088840 4.058774 5.147496 43 H 7.572325 8.317317 2.212293 8.917392 9.574537 44 H 5.567535 4.712691 8.037167 6.062603 5.266631 45 H 9.261744 9.535065 2.740361 10.627625 10.875139 46 H 7.295599 6.557481 2.672965 8.560003 7.927323 47 H 11.252233 11.157563 4.654903 12.617896 12.535418 48 H 9.716679 8.764536 4.630725 10.951188 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886646 0.000000 23 C 4.793573 8.843802 0.000000 24 C 7.841167 2.537993 9.783003 0.000000 25 C 2.091132 7.715562 5.337615 8.014546 0.000000 26 C 8.966769 3.031833 11.090279 1.400496 9.217653 27 C 7.909698 3.763455 9.720917 1.400251 7.721223 28 C 9.996889 4.411924 12.188689 2.421671 10.036255 29 C 9.057185 4.946485 10.951189 2.421943 8.676082 30 C 10.038595 5.208141 12.127064 2.794186 9.791655 31 C 11.270416 6.619393 13.398728 4.229411 10.871995 32 H 4.832623 4.221261 4.845970 5.693920 5.970421 33 H 3.239217 3.840995 6.110758 4.615241 3.884415 34 H 2.644661 4.517363 5.147150 5.954882 4.136157 35 H 6.343073 4.880192 5.736285 4.917807 6.513305 36 H 6.020080 5.791850 4.338269 6.412942 6.495563 37 H 6.910546 4.657288 5.956005 5.393503 7.551889 38 H 3.705122 5.655934 5.087993 5.587569 3.185203 39 H 4.597499 7.261052 3.369265 7.389148 4.185221 40 H 4.720458 8.515670 2.161347 9.973198 6.024611 41 H 5.585688 9.420157 2.144185 9.811623 5.310958 42 H 1.080328 6.934007 4.875556 8.211544 3.150494 43 H 7.625591 1.079879 9.814002 2.942751 8.520078 44 H 3.135364 8.552926 5.900860 8.604936 1.080400 45 H 9.182717 2.744866 11.344057 2.162148 9.658373 46 H 7.219945 4.025235 8.806456 2.146489 6.912393 47 H 10.897097 5.075219 13.184313 3.404368 10.998820 48 H 9.324475 5.884771 11.092364 3.404938 8.705366 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804004 6.148838 8.073792 7.527302 8.390852 33 H 5.755596 4.825415 6.829844 6.063811 6.962708 34 H 7.021114 6.359821 8.228159 7.669769 8.514614 35 H 6.211714 4.761072 7.162910 5.941600 7.047780 36 H 7.669624 6.422061 8.738469 7.660651 8.735779 37 H 6.492782 5.654235 7.607108 6.900870 7.786321 38 H 6.947035 5.176115 7.788345 6.252185 7.487616 39 H 8.782176 6.970309 9.663041 8.043103 9.335712 40 H 11.150591 10.206549 12.381137 11.534268 12.557977 41 H 11.193358 9.448700 12.122116 10.523912 11.818881 42 H 9.268826 8.446147 10.381183 9.651295 10.555629 43 H 2.929754 4.299347 4.258229 5.300100 5.283163 44 H 9.811759 8.161100 10.523062 8.996818 10.151594 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276984 3.312126 0.000000 34 H 9.878855 2.593861 1.778320 0.000000 35 H 8.297129 3.058463 4.282404 4.730458 0.000000 36 H 10.023429 2.492838 4.743556 4.531043 1.775913 37 H 9.105235 2.474572 4.897825 4.856649 1.774434 38 H 8.654486 4.034883 2.571804 3.478961 3.480643 39 H 10.486100 4.305575 4.508523 4.617696 3.518814 40 H 13.917350 4.512083 6.141395 4.678337 6.463612 41 H 12.964229 5.796022 6.571730 6.158335 5.545979 42 H 11.835720 4.756154 3.632470 2.540785 6.741876 43 H 6.623132 5.156667 4.671490 5.291645 5.938294 44 H 11.136725 6.907491 4.774629 5.187816 7.120292 45 H 4.583694 6.828590 6.010787 7.074279 6.644155 46 H 4.597578 5.588911 4.280199 5.824777 3.959150 47 H 2.675653 8.947836 7.744633 9.086322 8.163099 48 H 2.675796 8.059330 6.514404 8.172814 6.186796 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979342 4.815213 0.000000 39 H 3.149893 4.689424 2.394782 0.000000 40 H 4.973058 6.181342 6.023028 4.948314 0.000000 41 H 4.518769 6.285529 4.734767 2.494156 4.297952 42 H 6.246206 7.042822 4.522370 5.255201 4.316967 43 H 6.830498 5.623961 6.644415 8.318924 9.355308 44 H 7.183221 8.308076 3.709116 4.560036 6.823423 45 H 7.949803 6.655624 7.499273 9.293986 11.201533 46 H 5.630126 5.099321 4.217407 5.943330 9.439510 47 H 9.706578 8.493246 8.834691 10.723933 13.291038 48 H 7.930826 7.348408 6.307388 8.008313 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043138 0.000000 43 H 10.463366 7.604977 0.000000 44 H 5.541715 4.166382 9.360423 0.000000 45 H 11.636931 9.362842 2.295606 10.334188 0.000000 46 H 8.425460 7.825633 4.765767 7.322248 4.294798 47 H 13.175190 11.234801 4.715171 11.495850 2.455001 48 H 10.459444 10.012196 6.316029 8.902876 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833702 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275475056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854273412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000002 -0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000580 -0.000003314 -0.000002089 2 9 0.000000375 -0.000002226 -0.000000311 3 9 -0.000000262 0.000001933 0.000000416 4 8 -0.000000220 0.000001556 0.000000748 5 7 0.000000242 -0.000001019 0.000002811 6 7 -0.000000052 -0.000000286 -0.000001574 7 7 -0.000000280 0.000000393 0.000004362 8 7 0.000000277 -0.000000330 0.000005578 9 7 -0.000000237 0.000001949 -0.000000535 10 6 -0.000000004 0.000000206 0.000000058 11 6 -0.000000102 -0.000000271 -0.000001757 12 6 0.000000422 -0.000001254 0.000001676 13 6 -0.000000150 0.000000599 0.000000429 14 6 -0.000000222 0.000001134 -0.000002916 15 6 0.000000208 -0.000001305 -0.000002045 16 6 0.000000145 -0.000000508 -0.000000317 17 6 -0.000000391 0.000002302 0.000000577 18 6 0.000000416 -0.000001470 -0.000001601 19 6 0.000000050 -0.000000181 0.000000018 20 6 -0.000000371 0.000002819 0.000000592 21 6 0.000000554 -0.000001646 0.000004022 22 6 0.000000441 -0.000003249 -0.000002242 23 6 -0.000000400 0.000001497 0.000000419 24 6 -0.000000038 -0.000000721 -0.000001529 25 6 -0.000000018 0.000000538 0.000005195 26 6 0.000000191 -0.000001765 -0.000001932 27 6 -0.000000149 0.000000822 -0.000000668 28 6 0.000000273 -0.000000951 -0.000001782 29 6 -0.000000271 0.000001576 -0.000000577 30 6 -0.000000085 0.000000617 -0.000000916 31 6 -0.000000408 0.000001199 -0.000000642 32 1 0.000000132 -0.000001270 -0.000002136 33 1 0.000000235 -0.000001455 0.000001617 34 1 0.000000469 -0.000002520 0.000001018 35 1 -0.000000387 0.000002118 -0.000002699 36 1 -0.000000326 0.000001678 -0.000002966 37 1 -0.000000176 0.000000672 -0.000004325 38 1 -0.000000305 0.000001720 0.000001813 39 1 -0.000000607 0.000003263 0.000000711 40 1 0.000000183 -0.000001135 -0.000000212 41 1 -0.000000666 0.000004085 0.000000874 42 1 0.000000521 -0.000002890 0.000003632 43 1 0.000000638 -0.000004235 -0.000002224 44 1 -0.000000161 0.000001606 0.000006391 45 1 0.000000474 -0.000002943 -0.000002520 46 1 -0.000000282 0.000001599 -0.000000440 47 1 0.000000232 -0.000001763 -0.000002049 48 1 -0.000000487 0.000002828 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001757 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 0.000000064 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 9.09D-13 DEPred=-6.96D-11 R=-1.31D-02 Trust test=-1.31D-02 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.16249508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65963 0.34037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55763 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.733896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702603 2.596034 2 9 0 -3.549744 -0.996944 1.767322 3 9 0 -6.992063 -0.956249 -1.398048 4 8 0 -0.814855 0.235614 -1.266415 5 7 0 -2.118009 2.018921 0.700424 6 7 0 1.555449 -1.053177 0.250009 7 7 0 -1.848174 2.725564 -0.421911 8 7 0 -3.657581 3.572028 0.623988 9 7 0 8.632073 0.992225 -1.669909 10 6 0 -1.513920 -0.222731 -0.135132 11 6 0 -0.878886 -1.581453 0.288216 12 6 0 -1.366048 0.817230 1.003280 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818764 -2.562043 -0.887486 15 6 0 0.489171 -1.409243 0.897567 16 6 0 -3.943089 -0.804532 0.487826 17 6 0 -3.470888 -0.248753 -1.767166 18 6 0 2.658566 -0.984784 1.075106 19 6 0 -5.286272 -0.986601 0.208970 20 6 0 -4.810125 -0.420899 -2.100112 21 6 0 -3.202437 2.529622 1.300665 22 6 0 2.416984 -1.301250 2.383381 23 6 0 -5.695599 -0.786910 -1.100043 24 6 0 3.953523 -0.574080 0.498792 25 6 0 -2.798474 3.644447 -0.421779 26 6 0 5.151765 -0.726319 1.207614 27 6 0 3.989673 -0.017019 -0.785373 28 6 0 6.357030 -0.323119 0.655848 29 6 0 5.189579 0.387679 -1.348638 30 6 0 6.378891 0.237050 -0.626880 31 6 0 7.624975 0.654424 -1.203895 32 1 0 -1.530677 -1.998294 1.060828 33 1 0 -0.311732 1.081044 1.105885 34 1 0 -1.733465 0.429163 1.952142 35 1 0 -0.159696 -2.178699 -1.667186 36 1 0 -1.814748 -2.714475 -1.309958 37 1 0 -0.436462 -3.527450 -0.547863 38 1 0 -1.011850 1.182612 -1.366709 39 1 0 -2.757866 0.030860 -2.532844 40 1 0 -5.983275 -1.271842 0.986462 41 1 0 -5.164102 -0.275465 -3.113365 42 1 0 -3.611575 2.120394 2.212940 43 1 0 3.101844 -1.308113 3.218282 44 1 0 -2.866369 4.390514 -1.200265 45 1 0 5.152430 -1.174142 2.195092 46 1 0 3.063253 0.096678 -1.335580 47 1 0 7.280170 -0.445762 1.210607 48 1 0 5.209129 0.820668 -2.342288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600372 4.266424 6.292516 0.000000 5 N 5.073533 3.504794 6.083718 2.957507 0.000000 6 N 2.560130 5.326199 8.705484 3.094974 4.809881 7 N 5.960920 4.641675 6.400639 2.825029 1.353436 8 N 7.158793 4.711088 5.976010 4.773507 2.188211 9 N 9.348244 12.812807 15.747510 9.485764 11.056077 10 C 3.851185 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662974 2.939986 6.368959 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920984 4.117740 6.399130 2.823205 5.019435 15 C 1.745161 4.152023 7.838617 3.014773 4.311445 16 C 5.233944 1.352351 3.588283 3.734316 3.368680 17 C 6.250860 3.613670 3.610466 2.745884 3.614088 18 C 2.534430 6.246793 9.962526 4.363111 5.654936 19 C 6.542099 2.333259 2.343746 4.864580 4.394608 20 C 7.399414 4.108216 2.353794 4.133793 4.587288 21 C 5.942296 3.574221 5.813399 4.189620 1.340555 22 C 1.715644 6.006161 10.146348 5.111531 5.867030 23 C 7.497149 3.587561 1.341007 4.989479 4.890146 24 C 3.981741 7.621483 11.115300 5.148688 6.605135 25 C 7.097822 5.186433 6.301245 4.033398 2.089188 26 C 4.705953 8.723690 12.422355 6.530443 7.787375 27 C 4.968842 8.019932 11.038843 4.835154 6.607301 28 C 6.079920 9.991675 13.521006 7.446019 8.792805 29 C 6.287149 9.380946 12.255651 6.006922 7.762760 30 C 6.759633 10.287504 13.446228 7.222118 8.782602 31 C 8.190716 11.680303 14.706792 8.450446 10.020679 32 H 2.775466 2.361877 6.079363 3.304362 4.075889 33 H 3.335166 3.903877 7.419370 2.568208 2.075246 34 H 3.345018 2.316638 6.387174 3.352672 2.059612 35 H 4.387739 4.968381 6.946082 2.533527 5.201979 36 H 4.787813 3.928075 5.468428 3.115238 5.151568 37 H 3.827766 4.632069 7.092940 3.849695 5.928580 38 H 5.213090 4.584050 6.351271 0.972456 2.489184 39 H 6.457837 4.491645 4.493391 2.328317 3.849134 40 H 6.948562 2.570483 2.608283 5.836133 5.084410 41 H 8.352199 5.191126 2.597541 4.752723 5.393318 42 H 5.821949 3.149634 5.825175 4.845611 2.128084 43 H 2.452566 6.815110 11.105010 6.151108 6.682487 44 H 8.044069 6.188560 6.756355 4.634250 3.130034 45 H 4.439709 8.714483 12.666761 7.041160 8.080159 46 H 4.897776 7.386186 10.110487 3.881213 5.889466 47 H 6.780733 10.858212 14.517654 8.492899 9.729373 48 H 7.108159 9.844311 12.366006 6.147208 8.023768 6 7 8 9 10 6 N 0.000000 7 N 5.129816 0.000000 8 N 6.979116 2.254852 0.000000 9 N 7.612382 10.695679 12.765302 0.000000 10 C 3.202967 2.981009 4.423996 10.333094 0.000000 11 C 2.491290 4.471487 5.864491 10.045716 1.558402 12 C 3.549787 2.430094 3.603318 10.350797 1.548989 13 C 4.651898 3.361874 4.203073 11.779300 1.536036 14 C 3.034380 5.406962 6.926057 10.127356 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546890 16 C 5.509293 4.204506 4.387976 12.884831 2.574380 17 C 5.475414 3.645474 4.511191 12.166806 2.548321 18 C 1.379249 6.026479 7.801394 6.864872 4.410786 19 C 6.842168 5.098892 4.858598 14.183310 3.864265 20 C 6.814938 4.635703 4.969160 13.523117 3.842575 21 C 6.047958 2.199929 1.323503 12.298110 3.533843 22 C 2.314101 6.502036 7.984024 7.766371 4.791463 23 C 7.380464 5.253573 5.111374 14.448954 4.328487 24 C 2.458086 6.737584 8.668033 5.389379 5.515273 25 C 6.440157 1.321899 1.355336 11.800403 4.085011 26 C 3.735951 7.973080 9.819419 4.831778 6.818206 27 C 2.840965 6.460211 8.564348 4.832479 5.545689 28 C 4.873691 8.819376 10.745493 3.509287 7.911231 29 C 4.223580 7.473586 9.607474 3.509909 6.839743 30 C 5.069438 8.597634 10.649766 2.595193 7.921469 31 C 6.470616 9.728395 11.796170 1.159968 9.242892 32 H 3.327890 4.961265 5.978548 10.939910 2.140847 33 H 2.962058 2.720158 4.199039 9.365072 2.164534 34 H 3.988928 3.304957 3.917119 10.994574 2.197698 35 H 2.807874 5.334179 7.110242 9.346121 2.829651 36 H 4.068371 5.512148 6.830542 11.090774 2.771192 37 H 3.275109 6.411629 7.883618 10.194351 3.500348 38 H 3.768760 1.993184 4.083145 9.650567 1.934902 39 H 5.246341 3.541894 4.828556 11.462966 2.713068 40 H 7.577766 5.921303 5.385473 15.026334 4.725859 41 H 7.554435 5.219721 5.571411 13.929288 4.711314 42 H 6.373601 3.227732 2.152702 12.894037 3.924772 43 H 3.356631 7.350118 8.731321 7.731067 5.807642 44 H 7.161671 2.101098 2.150310 11.999296 4.923987 45 H 4.090996 8.429998 10.129698 5.633763 7.125682 46 H 2.471787 5.645171 7.815854 5.650268 4.742743 47 H 5.836448 9.800463 11.667097 3.491821 8.899256 48 H 4.855993 7.557910 9.746144 3.492574 7.152594 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910755 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839496 4.492048 17 C 3.566393 3.638962 1.394844 3.627521 4.912190 18 C 3.672707 4.410207 5.889779 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862392 5.831684 20 C 4.744010 4.798507 2.438489 4.688914 6.168099 21 C 4.829583 2.528447 3.456217 6.032822 5.413419 22 C 3.915481 4.550161 6.181601 4.770559 2.436343 23 C 5.075361 5.073682 2.792551 5.194208 6.529099 24 C 4.940782 5.521602 7.020514 5.352429 3.585841 25 C 5.612392 3.475025 4.082591 6.531206 6.171634 26 C 6.159976 6.701208 8.326044 6.588365 4.722531 27 C 5.225219 5.707802 7.007966 5.441383 4.126026 28 C 7.353709 7.814540 9.423607 7.673766 5.972425 29 C 6.586580 6.977985 8.276340 6.709226 5.510735 30 C 7.537883 7.935875 9.402864 7.727165 6.302620 31 C 8.918587 9.259407 10.704547 9.041156 7.719751 32 H 1.093397 2.820920 2.634704 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624190 34 H 2.746185 1.089004 2.863493 4.224627 3.071152 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705999 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780129 3.754693 39 H 3.753465 3.880684 2.130288 3.631868 4.938104 40 H 5.161220 5.067868 3.424289 5.643445 6.474515 41 H 5.624894 5.706660 3.422490 5.391191 7.023712 42 H 4.987567 2.864246 3.752452 6.271973 5.568183 43 H 4.950375 5.420828 7.181151 5.813848 3.495998 44 H 6.467616 4.458131 4.880597 7.254554 7.021234 45 H 6.338679 6.919287 8.607022 6.861758 4.846115 46 H 4.581845 5.060452 6.146651 4.726484 3.725674 47 H 8.289197 8.740435 10.415004 8.629795 6.866145 48 H 7.053628 7.377384 8.512027 7.063617 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796356 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510819 4.147652 6.837637 4.230601 4.780744 22 C 6.655102 7.280236 1.367515 8.010445 8.550312 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899982 7.769317 1.475714 9.253539 9.142171 25 C 4.683048 4.173634 7.310932 5.294675 4.836381 26 C 9.123628 9.133868 2.510061 10.488931 10.501123 27 C 8.072789 7.528452 2.483908 9.379337 8.906632 28 C 10.312732 10.122475 3.780505 11.670749 11.502618 29 C 9.391464 8.693900 3.763538 10.679805 10.060446 30 C 10.434114 9.927457 4.269714 11.758911 11.304750 31 C 11.781790 11.146801 5.704916 13.091579 12.513641 32 H 2.751932 3.850047 4.310123 3.981668 4.820217 33 H 4.138133 4.472477 3.618185 5.461287 5.724490 34 H 2.923810 4.160704 4.696634 4.203032 5.158411 35 H 4.565794 3.833886 4.109525 5.587740 4.990368 36 H 3.377832 3.005266 5.356389 4.164634 3.854493 37 H 4.558878 4.630799 4.321849 5.527149 5.584717 38 H 3.997524 2.873333 4.912435 5.045684 4.187603 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411907 4.633993 7.088826 4.058808 5.147534 43 H 7.572322 8.317316 2.212293 8.917388 9.574534 44 H 5.567537 4.712708 8.037166 6.062609 5.266650 45 H 9.261741 9.535064 2.740362 10.627622 10.875139 46 H 7.295603 6.557484 2.672965 8.560006 7.927325 47 H 11.252229 11.157562 4.654904 12.617894 12.535417 48 H 9.716682 8.764538 4.630725 10.951191 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886635 0.000000 23 C 4.793604 8.843800 0.000000 24 C 7.841156 2.537993 9.783003 0.000000 25 C 2.091132 7.715559 5.337632 8.014542 0.000000 26 C 8.966744 3.031832 11.090278 1.400496 9.217637 27 C 7.909702 3.763457 9.720918 1.400251 7.721236 28 C 9.996865 4.411924 12.188688 2.421671 10.036240 29 C 9.057187 4.946487 10.951190 2.421943 8.676093 30 C 10.038583 5.208143 12.127064 2.794186 9.791652 31 C 11.270405 6.619395 13.398728 4.229411 10.871993 32 H 4.832631 4.221261 4.845966 5.693920 5.970424 33 H 3.239211 3.840991 6.110761 4.615236 3.884415 34 H 2.644660 4.517358 5.147152 5.954877 4.136157 35 H 6.343082 4.880194 5.736284 4.917808 6.513311 36 H 6.020098 5.791849 4.338269 6.412942 6.495574 37 H 6.910556 4.657286 5.956005 5.393501 7.551895 38 H 3.705130 5.655939 5.087989 5.587575 3.185208 39 H 4.597526 7.261051 3.369265 7.389149 4.185243 40 H 4.720478 8.515668 2.161347 9.973197 6.024616 41 H 5.585723 9.420155 2.144185 9.811623 5.310984 42 H 1.080328 6.933990 4.875596 8.211529 3.150494 43 H 7.625577 1.079879 9.814000 2.942752 8.520073 44 H 3.135364 8.552924 5.900874 8.604935 1.080400 45 H 9.182683 2.744863 11.344056 2.162148 9.658348 46 H 7.219964 4.025238 8.806458 2.146489 6.912420 47 H 10.897066 5.075218 13.184311 3.404368 10.998798 48 H 9.324487 5.884774 11.092366 3.404938 8.705389 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804007 6.148836 8.073794 7.527299 8.390852 33 H 5.755581 4.825421 6.829831 6.063816 6.962704 34 H 7.021101 6.359825 8.228147 7.669772 8.514610 35 H 6.211723 4.761063 7.162917 5.941592 7.047779 36 H 7.669631 6.422053 8.738474 7.660643 8.735778 37 H 6.492790 5.654221 7.607114 6.900856 7.786317 38 H 6.947036 5.176128 7.788347 6.252197 7.487622 39 H 8.782176 6.970311 9.663042 8.043105 9.335713 40 H 11.150589 10.206551 12.381135 11.534269 12.557976 41 H 11.193357 9.448700 12.122116 10.523912 11.818882 42 H 9.268797 8.446147 10.381155 9.651292 10.555613 43 H 2.929752 4.299351 4.258229 5.300104 5.283166 44 H 9.811745 8.161115 10.523049 8.996832 10.151594 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276981 3.312126 0.000000 34 H 9.878851 2.593860 1.778320 0.000000 35 H 8.297127 3.058463 4.282402 4.730457 0.000000 36 H 10.023427 2.492837 4.743556 4.531045 1.775912 37 H 9.105230 2.474573 4.897822 4.856648 1.774433 38 H 8.654492 4.034882 2.571809 3.478963 3.480641 39 H 10.486101 4.305570 4.508526 4.617699 3.518807 40 H 13.917350 4.512082 6.141395 4.678338 6.463614 41 H 12.964230 5.796016 6.571734 6.158338 5.545973 42 H 11.835704 4.756163 3.632462 2.540782 6.741887 43 H 6.623135 5.156666 4.671487 5.291640 5.938296 44 H 11.136726 6.907494 4.774629 5.187816 7.120299 45 H 4.583693 6.828595 6.010766 7.074260 6.644171 46 H 4.597578 5.588907 4.280217 5.824789 3.959130 47 H 2.675653 8.947838 7.744616 9.086307 8.163110 48 H 2.675796 8.059326 6.514415 8.172821 6.186780 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815212 0.000000 39 H 3.149887 4.689418 2.394781 0.000000 40 H 4.973063 6.181348 6.023024 4.948314 0.000000 41 H 4.518763 6.285522 4.734764 2.494155 4.297952 42 H 6.246228 7.042835 4.522377 5.255230 4.316998 43 H 6.830497 5.623958 6.644421 8.318924 9.355304 44 H 7.183231 8.308082 3.709121 4.560058 6.823427 45 H 7.949816 6.655642 7.499271 9.293987 11.201529 46 H 5.630110 5.099296 4.217427 5.943333 9.439513 47 H 9.706587 8.493257 8.834690 10.723933 13.291035 48 H 7.930813 7.348387 6.307403 8.008316 11.862929 41 42 43 44 45 41 H 0.000000 42 H 6.043178 0.000000 43 H 10.463363 7.604957 0.000000 44 H 5.541741 4.166382 9.360420 0.000000 45 H 11.636931 9.362802 2.295598 10.334165 0.000000 46 H 8.425461 7.825647 4.765772 7.322278 4.294798 47 H 13.175190 11.234764 4.715169 11.495830 2.455000 48 H 10.459445 10.012203 6.316035 8.902903 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0269956529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848755462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2287 1769. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000529 -0.000003385 -0.000002237 2 9 0.000000375 -0.000002206 -0.000000405 3 9 -0.000000281 0.000001945 0.000000436 4 8 -0.000000276 0.000001619 0.000000611 5 7 0.000000270 -0.000000762 0.000002873 6 7 0.000000141 -0.000000351 -0.000001599 7 7 -0.000000099 0.000000619 0.000004223 8 7 0.000000061 -0.000000609 0.000005533 9 7 -0.000000348 0.000001889 -0.000000489 10 6 0.000000030 0.000000194 0.000000146 11 6 0.000000029 -0.000000357 -0.000001743 12 6 0.000000250 -0.000001211 0.000001546 13 6 -0.000000037 0.000000655 0.000000156 14 6 -0.000000246 0.000001106 -0.000002987 15 6 0.000000063 -0.000001230 -0.000001743 16 6 0.000000072 -0.000000600 0.000000096 17 6 -0.000000428 0.000002318 0.000000493 18 6 0.000000359 -0.000001490 -0.000001678 19 6 -0.000000021 -0.000000170 -0.000000031 20 6 -0.000000481 0.000002778 0.000000673 21 6 0.000000432 -0.000001781 0.000004182 22 6 0.000000481 -0.000003125 -0.000002190 23 6 -0.000000258 0.000001535 0.000000282 24 6 0.000000085 -0.000000779 -0.000001484 25 6 0.000000234 0.000000374 0.000005240 26 6 0.000000096 -0.000001737 -0.000001989 27 6 -0.000000188 0.000000826 -0.000000649 28 6 0.000000151 -0.000001119 -0.000001563 29 6 -0.000000421 0.000001612 -0.000000594 30 6 -0.000000129 0.000000605 -0.000000961 31 6 -0.000000085 0.000001369 -0.000000789 32 1 0.000000158 -0.000001338 -0.000002109 33 1 0.000000257 -0.000001459 0.000001570 34 1 0.000000446 -0.000002522 0.000001057 35 1 -0.000000401 0.000002121 -0.000002656 36 1 -0.000000352 0.000001693 -0.000002969 37 1 -0.000000200 0.000000686 -0.000004310 38 1 -0.000000263 0.000001735 0.000001859 39 1 -0.000000554 0.000003281 0.000000757 40 1 0.000000195 -0.000001146 -0.000000202 41 1 -0.000000668 0.000004096 0.000000908 42 1 0.000000498 -0.000002805 0.000003648 43 1 0.000000654 -0.000004233 -0.000002245 44 1 -0.000000174 0.000001613 0.000006364 45 1 0.000000483 -0.000002991 -0.000002562 46 1 -0.000000267 0.000001646 -0.000000425 47 1 0.000000300 -0.000001800 -0.000002065 48 1 -0.000000472 0.000002891 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000063 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -5.82D-11 DEPred=-1.73D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.11984836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 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0.00001 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00001 0.00001 -3.11905 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000053 0.000004 NO Predicted change in Energy=-3.726039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762561 -1.702607 2.596040 2 9 0 -3.549735 -0.996930 1.767334 3 9 0 -6.992068 -0.956242 -1.398020 4 8 0 -0.814854 0.235595 -1.266424 5 7 0 -2.118000 2.018925 0.700396 6 7 0 1.555449 -1.053177 0.250014 7 7 0 -1.848162 2.725557 -0.421946 8 7 0 -3.657585 3.572019 0.623928 9 7 0 8.632068 0.992258 -1.669890 10 6 0 -1.513917 -0.222737 -0.135134 11 6 0 -0.878886 -1.581456 0.288226 12 6 0 -1.366041 0.817237 1.003266 13 6 0 -2.998718 -0.432976 -0.467657 14 6 0 -0.818768 -2.562057 -0.887466 15 6 0 0.489172 -1.409243 0.897576 16 6 0 -3.943085 -0.804526 0.487838 17 6 0 -3.470893 -0.248764 -1.767160 18 6 0 2.658567 -0.984788 1.075109 19 6 0 -5.286270 -0.986591 0.208990 20 6 0 -4.810132 -0.420907 -2.100099 21 6 0 -3.202437 2.529625 1.300622 22 6 0 2.416989 -1.301255 2.383385 23 6 0 -5.695603 -0.786907 -1.100023 24 6 0 3.953523 -0.574079 0.498796 25 6 0 -2.798470 3.644432 -0.421833 26 6 0 5.151776 -0.726408 1.207580 27 6 0 3.989659 -0.016924 -0.785329 28 6 0 6.357039 -0.323200 0.655817 29 6 0 5.189564 0.387784 -1.348589 30 6 0 6.378887 0.237066 -0.626869 31 6 0 7.624971 0.654449 -1.203880 32 1 0 -1.530678 -1.998288 1.060843 33 1 0 -0.311725 1.081050 1.105867 34 1 0 -1.733458 0.429182 1.952132 35 1 0 -0.159696 -2.178723 -1.667169 36 1 0 -1.814751 -2.714488 -1.309939 37 1 0 -0.436470 -3.527463 -0.547834 38 1 0 -1.011846 1.182592 -1.366726 39 1 0 -2.757872 0.030840 -2.532843 40 1 0 -5.983271 -1.271824 0.986487 41 1 0 -5.164113 -0.275478 -3.113350 42 1 0 -3.611580 2.120407 2.212900 43 1 0 3.101852 -1.308115 3.218283 44 1 0 -2.866364 4.390488 -1.200328 45 1 0 5.152448 -1.174310 2.195022 46 1 0 3.063230 0.096841 -1.335506 47 1 0 7.280189 -0.445913 1.210545 48 1 0 5.209104 0.820848 -2.342207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754647 4.676620 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073550 3.504798 6.083708 2.957505 0.000000 6 N 2.560131 5.326192 8.705485 3.094973 4.809874 7 N 5.960935 4.641681 6.400635 2.825027 1.353437 8 N 7.158812 4.711083 5.975968 4.773497 2.188211 9 N 9.348240 12.812794 15.747514 9.485761 11.056051 10 C 3.851192 2.891939 5.669484 1.406618 2.467403 11 C 2.834613 3.108515 6.372230 2.392219 3.829887 12 C 3.662989 2.939986 6.368955 2.406992 1.449561 13 C 5.014522 2.369989 4.133549 2.419561 2.855142 14 C 3.920979 4.117738 6.399137 2.823204 5.019434 15 C 1.745160 4.152017 7.838617 3.014776 4.311446 16 C 5.233944 1.352351 3.588283 3.734316 3.368678 17 C 6.250864 3.613671 3.610466 2.745884 3.614079 18 C 2.534430 6.246785 9.962527 4.363114 5.654936 19 C 6.542098 2.333259 2.343746 4.864580 4.394604 20 C 7.399417 4.108216 2.353794 4.133793 4.587278 21 C 5.942315 3.574217 5.813367 4.189612 1.340555 22 C 1.715645 6.006157 10.146350 5.111538 5.867042 23 C 7.497150 3.587561 1.341007 4.989479 4.890137 24 C 3.981739 7.621474 11.115301 5.148689 6.605128 25 C 7.097839 5.186433 6.301222 4.033390 2.089188 26 C 4.705953 8.723692 12.422356 6.530454 7.787409 27 C 4.968837 8.019910 11.038843 4.835139 6.607236 28 C 6.079919 9.991674 13.521008 7.446027 8.792829 29 C 6.287145 9.380924 12.255652 6.006908 7.762696 30 C 6.759630 10.287492 13.446230 7.222116 8.782583 31 C 8.190712 11.680291 14.706796 8.450444 10.020656 32 H 2.775464 2.361872 6.079363 3.304362 4.075890 33 H 3.335184 3.903876 7.419366 2.568209 2.075247 34 H 3.345034 2.316637 6.387167 3.352673 2.059612 35 H 4.387733 4.968380 6.946093 2.533527 5.201978 36 H 4.787809 3.928076 5.468437 3.115233 5.151564 37 H 3.827757 4.632064 7.092944 3.849695 5.928579 38 H 5.213100 4.584052 6.351271 0.972456 2.489181 39 H 6.457843 4.491645 4.493392 2.328317 3.849124 40 H 6.948560 2.570484 2.608282 5.836133 5.084407 41 H 8.352204 5.191126 2.597541 4.752724 5.393306 42 H 5.821970 3.149626 5.825136 4.845604 2.128085 43 H 2.452568 6.815108 11.105012 6.151116 6.682500 44 H 8.044086 6.188561 6.756332 4.634242 3.130033 45 H 4.439710 8.714492 12.666759 7.041175 8.080228 46 H 4.897770 7.386153 10.110485 3.881181 5.889351 47 H 6.780734 10.858217 14.517657 8.492912 9.729421 48 H 7.108154 9.844282 12.366007 6.147187 8.023670 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612383 10.695649 12.765278 0.000000 10 C 3.202964 2.981009 4.423986 10.333087 0.000000 11 C 2.491290 4.471487 5.864483 10.045719 1.558402 12 C 3.549780 2.430093 3.603317 10.350776 1.548989 13 C 4.651896 3.361874 4.203052 11.779297 1.536036 14 C 3.034384 5.406960 6.926044 10.127370 2.553754 15 C 1.297330 4.929588 6.487176 8.869377 2.546891 16 C 5.509289 4.204508 4.387957 12.884824 2.574380 17 C 5.475416 3.645469 4.511157 12.166809 2.548321 18 C 1.379249 6.026478 7.801399 6.864870 4.410786 19 C 6.842166 5.098892 4.858570 14.183306 3.864265 20 C 6.814940 4.635698 4.969118 13.523122 3.842576 21 C 6.047952 2.199929 1.323503 12.298087 3.533835 22 C 2.314101 6.502046 7.984042 7.766366 4.791467 23 C 7.380464 5.253569 5.111336 14.448956 4.328486 24 C 2.458086 6.737575 8.668030 5.389378 5.515271 25 C 6.440149 1.321899 1.355336 11.800375 4.085005 26 C 3.735944 7.973114 9.819468 4.831778 6.818213 27 C 2.840974 6.460140 8.564278 4.832479 5.545671 28 C 4.873686 8.819400 10.745531 3.509287 7.911236 29 C 4.223587 7.473515 9.607404 3.509909 6.839727 30 C 5.069439 8.597612 10.649750 2.595194 7.921464 31 C 6.470617 9.728368 11.796150 1.159968 9.242886 32 H 3.327891 4.961267 5.978541 10.939911 2.140847 33 H 2.962051 2.720157 4.199044 9.365048 2.164534 34 H 3.988922 3.304957 3.917118 10.994554 2.197698 35 H 2.807876 5.334178 7.110230 9.346135 2.829652 36 H 4.068373 5.512144 6.830523 11.090787 2.771190 37 H 3.275118 6.411628 7.883606 10.194375 3.500347 38 H 3.768756 1.993182 4.083135 9.650555 1.934902 39 H 5.246344 3.541886 4.828522 11.462973 2.713068 40 H 7.577763 5.921305 5.385450 15.026328 4.725859 41 H 7.554440 5.219713 5.571365 13.929298 4.711315 42 H 6.373597 3.227733 2.152702 12.894017 3.924764 43 H 3.356631 7.350130 8.731344 7.731056 5.807648 44 H 7.161663 2.101098 2.150310 11.999266 4.923981 45 H 4.090982 8.430067 10.129791 5.633765 7.125696 46 H 2.471805 5.645043 7.815727 5.650269 4.742710 47 H 5.836440 9.800512 11.667167 3.491821 8.899267 48 H 4.856004 7.557799 9.746028 3.492574 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549967 0.000000 13 C 2.526669 2.528297 0.000000 14 C 1.532138 3.910755 3.075940 0.000000 15 C 1.507497 2.900035 3.870702 2.495208 0.000000 16 C 3.167457 3.088193 1.393862 3.839497 4.492045 17 C 3.566396 3.638959 1.394844 3.627527 4.912193 18 C 3.672706 4.410207 5.889779 4.293173 2.217646 19 C 4.448054 4.387809 2.448925 4.862396 5.831682 20 C 4.744013 4.798503 2.438489 4.688922 6.168102 21 C 4.829578 2.528447 3.456200 6.032813 5.413419 22 C 3.915481 4.550170 6.181604 4.770557 2.436343 23 C 5.075363 5.073678 2.792551 5.194214 6.529099 24 C 4.940782 5.521595 7.020513 5.352433 3.585841 25 C 5.612387 3.475024 4.082579 6.531197 6.171633 26 C 6.159968 6.701233 8.326048 6.588339 4.722525 27 C 5.225228 5.707751 7.007955 5.441425 4.126031 28 C 7.353703 7.814556 9.423611 7.673748 5.972420 29 C 6.586589 6.977937 8.276330 6.709265 5.510739 30 C 7.537884 7.935859 9.402861 7.727175 6.302620 31 C 8.918589 9.259389 10.704545 9.041169 7.719752 32 H 1.093397 2.820923 2.634703 2.149549 2.110313 33 H 2.842384 1.091653 3.462396 4.183623 2.624192 34 H 2.746187 1.089004 2.863491 4.224629 3.071153 35 H 2.167379 4.190736 3.542105 1.090530 2.755185 36 H 2.171114 4.245626 2.704905 1.092567 3.447441 37 H 2.163717 4.706000 4.018382 1.092479 2.726331 38 H 3.224362 2.424005 2.714046 3.780128 3.754695 39 H 3.753468 3.880681 2.130287 3.631874 4.938108 40 H 5.161220 5.067866 3.424289 5.643448 6.474512 41 H 5.624898 5.706655 3.422489 5.391200 7.023716 42 H 4.987562 2.864246 3.752432 6.271964 5.568184 43 H 4.950376 5.420838 7.181154 5.813846 3.495998 44 H 6.467610 4.458130 4.880587 7.254544 7.021233 45 H 6.338661 6.919338 8.607029 6.861705 4.846102 46 H 4.581863 5.060363 6.146632 4.726561 3.725684 47 H 8.289187 8.740469 10.415011 8.629763 6.866139 48 H 7.053642 7.377312 8.512012 7.063678 6.143880 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796359 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756148 1.390698 8.135193 2.424581 0.000000 21 C 3.510803 4.147626 6.837640 4.230578 4.780713 22 C 6.655102 7.280241 1.367515 8.010444 8.550316 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899978 7.769320 1.475714 9.253536 9.142174 25 C 4.683041 4.173612 7.310934 5.294663 4.836356 26 C 9.123630 9.133873 2.510060 10.488932 10.501127 27 C 8.072776 7.528451 2.483908 9.379328 8.906635 28 C 10.312733 10.122480 3.780503 11.670750 11.502622 29 C 9.391450 8.693900 3.763537 10.679796 10.060450 30 C 10.434108 9.927460 4.269712 11.758907 11.304755 31 C 11.781784 11.146805 5.704915 13.091575 12.513647 32 H 2.751929 3.850048 4.310122 3.981666 4.820218 33 H 4.138132 4.472475 3.618185 5.461285 5.724487 34 H 2.923806 4.160700 4.696633 4.203027 5.158406 35 H 4.565798 3.833896 4.109523 5.587747 4.990380 36 H 3.377834 3.005270 5.356388 4.164639 3.854500 37 H 4.558877 4.630803 4.321851 5.527149 5.584723 38 H 3.997526 2.873333 4.912436 5.045685 4.187603 39 H 3.350684 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865394 8.647057 1.082437 3.409887 41 H 3.839188 2.163317 8.901721 3.399786 1.083112 42 H 3.411885 4.633966 7.088832 4.058777 5.147500 43 H 7.572323 8.317321 2.212292 8.917388 9.574539 44 H 5.567531 4.712686 8.037168 6.062598 5.266625 45 H 9.261746 9.535068 2.740359 10.627625 10.875140 46 H 7.295581 6.557479 2.672964 8.559991 7.927325 47 H 11.252235 11.157569 4.654903 12.617897 12.535423 48 H 9.716664 8.764536 4.630725 10.951179 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886651 0.000000 23 C 4.793574 8.843801 0.000000 24 C 7.841152 2.537991 9.783003 0.000000 25 C 2.091132 7.715573 5.337611 8.014537 0.000000 26 C 8.966788 3.031836 11.090280 1.400496 9.217681 27 C 7.909637 3.763448 9.720916 1.400251 7.721163 28 C 9.996898 4.411925 12.188691 2.421670 10.036273 29 C 9.057123 4.946479 10.951188 2.421943 8.676019 30 C 10.038567 5.208138 12.127065 2.794185 9.791633 31 C 11.270385 6.619390 13.398730 4.229410 10.871969 32 H 4.832626 4.221261 4.845966 5.693920 5.970420 33 H 3.239215 3.841003 6.110758 4.615228 3.884416 34 H 2.644660 4.517366 5.147146 5.954870 4.136157 35 H 6.343074 4.880189 5.736294 4.917810 6.513303 36 H 6.020084 5.791847 4.338276 6.412945 6.495560 37 H 6.910548 4.657282 5.956008 5.393510 7.551887 38 H 3.705122 5.655947 5.087990 5.587572 3.185200 39 H 4.597501 7.261058 3.369265 7.389153 4.185219 40 H 4.720458 8.515665 2.161347 9.973192 6.024607 41 H 5.585689 9.420161 2.144185 9.811629 5.310954 42 H 1.080328 6.934008 4.875560 8.211528 3.150494 43 H 7.625597 1.079879 9.814002 2.942747 8.520091 44 H 3.135364 8.552938 5.900853 8.604929 1.080400 45 H 9.182766 2.744874 11.344056 2.162148 9.658432 46 H 7.219847 4.025227 8.806453 2.146490 6.912288 47 H 10.897127 5.075222 13.184315 3.404368 10.998861 48 H 9.324384 5.884764 11.092363 3.404938 8.705269 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.803999 6.148843 8.073788 7.527307 8.390852 33 H 5.755614 4.825357 6.829852 6.063757 6.962684 34 H 7.021125 6.359778 8.228163 7.669726 8.514594 35 H 6.211693 4.761110 7.162895 5.941635 7.047789 36 H 7.669607 6.422091 8.738456 7.660680 8.735787 37 H 6.492756 5.654283 7.607092 6.900915 7.786336 38 H 6.947055 5.176091 7.788361 6.252162 7.487613 39 H 8.782182 6.970314 9.663049 8.043109 9.335719 40 H 11.150589 10.206539 12.381134 11.534258 12.557971 41 H 11.193362 9.448708 12.122123 10.523921 11.818890 42 H 9.268842 8.446087 10.381189 9.651233 10.555600 43 H 2.929761 4.299335 4.258231 5.300088 5.283156 44 H 9.811790 8.161039 10.523084 8.996755 10.151574 45 H 1.084278 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276959 3.312129 0.000000 34 H 9.878833 2.593864 1.778320 0.000000 35 H 8.297140 3.058463 4.282402 4.730458 0.000000 36 H 10.023439 2.492839 4.743555 4.531046 1.775913 37 H 9.105252 2.474572 4.897825 4.856650 1.774434 38 H 8.654482 4.034883 2.571808 3.478962 3.480642 39 H 10.486108 4.305571 4.508524 4.617695 3.518818 40 H 13.917344 4.512080 6.141393 4.678333 6.463620 41 H 12.964240 5.796017 6.571730 6.158332 5.545987 42 H 11.835686 4.756158 3.632468 2.540784 6.741880 43 H 6.623125 5.156667 4.671500 5.291650 5.938290 44 H 11.136701 6.907490 4.774630 5.187816 7.120289 45 H 4.583695 6.828578 6.010832 7.074312 6.644113 46 H 4.597579 5.588921 4.280104 5.824709 3.959223 47 H 2.675652 8.947829 7.744658 9.086340 8.163073 48 H 2.675797 8.059338 6.514328 8.172755 6.186850 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815212 0.000000 39 H 3.149889 4.689423 2.394780 0.000000 40 H 4.973068 6.181347 6.023026 4.948314 0.000000 41 H 4.518771 6.285530 4.734764 2.494156 4.297952 42 H 6.246214 7.042826 4.522370 5.255205 4.316970 43 H 6.830495 5.623955 6.644429 8.318931 9.355303 44 H 7.183215 8.308073 3.709113 4.560032 6.823418 45 H 7.949765 6.655569 7.499304 9.293991 11.201532 46 H 5.630180 5.099403 4.217354 5.943333 9.439496 47 H 9.706555 8.493214 8.834715 10.723941 13.291038 48 H 7.930872 7.348476 6.307348 8.008319 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043142 0.000000 43 H 10.463369 7.604980 0.000000 44 H 5.541709 4.166382 9.360438 0.000000 45 H 11.636931 9.362888 2.295629 10.334251 0.000000 46 H 8.425469 7.825541 4.765751 7.322142 4.294797 47 H 13.175195 11.234827 4.715178 11.495896 2.455002 48 H 10.459456 10.012108 6.316014 8.902775 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833703 0.0627302 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0279713562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9858511815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3051 365. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000656 -0.000003369 -0.000002016 2 9 0.000000407 -0.000002229 -0.000000299 3 9 -0.000000308 0.000001933 0.000000392 4 8 -0.000000288 0.000001548 0.000000692 5 7 0.000000317 -0.000000817 0.000003176 6 7 -0.000000196 -0.000000282 -0.000001659 7 7 -0.000000307 0.000000453 0.000004258 8 7 0.000000454 -0.000000359 0.000005675 9 7 -0.000000174 0.000001888 -0.000000526 10 6 0.000000015 0.000000169 -0.000000026 11 6 -0.000000094 -0.000000233 -0.000001752 12 6 0.000000366 -0.000001392 0.000001616 13 6 -0.000000145 0.000000548 0.000000641 14 6 -0.000000231 0.000001206 -0.000002851 15 6 0.000000325 -0.000001281 -0.000002149 16 6 0.000000184 -0.000000473 -0.000000492 17 6 -0.000000430 0.000002264 0.000000495 18 6 0.000000441 -0.000001461 -0.000001574 19 6 -0.000000037 -0.000000183 -0.000000059 20 6 -0.000000335 0.000002837 0.000000562 21 6 0.000000264 -0.000001748 0.000003919 22 6 0.000000353 -0.000003262 -0.000002209 23 6 -0.000000361 0.000001464 0.000000549 24 6 -0.000000089 -0.000000732 -0.000001577 25 6 -0.000000071 0.000000602 0.000005059 26 6 0.000000199 -0.000001739 -0.000001907 27 6 -0.000000124 0.000000767 -0.000000601 28 6 0.000000329 -0.000000876 -0.000001938 29 6 -0.000000148 0.000001599 -0.000000597 30 6 -0.000000055 0.000000521 -0.000000812 31 6 -0.000000560 0.000001308 -0.000000644 32 1 0.000000116 -0.000001319 -0.000002124 33 1 0.000000272 -0.000001448 0.000001576 34 1 0.000000489 -0.000002513 0.000001057 35 1 -0.000000402 0.000002112 -0.000002688 36 1 -0.000000344 0.000001682 -0.000002976 37 1 -0.000000171 0.000000665 -0.000004317 38 1 -0.000000245 0.000001712 0.000001840 39 1 -0.000000578 0.000003291 0.000000728 40 1 0.000000205 -0.000001129 -0.000000214 41 1 -0.000000656 0.000004087 0.000000880 42 1 0.000000605 -0.000002877 0.000003589 43 1 0.000000626 -0.000004249 -0.000002188 44 1 -0.000000152 0.000001603 0.000006421 45 1 0.000000476 -0.000002920 -0.000002504 46 1 -0.000000312 0.000001593 -0.000000461 47 1 0.000000198 -0.000001748 -0.000002050 48 1 -0.000000484 0.000002786 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006421 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000092 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.86D-11 DEPred=-3.73D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.18726631D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48603 0.51397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90718 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 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-0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.283085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702610 2.596035 2 9 0 -3.549739 -0.996932 1.767329 3 9 0 -6.992066 -0.956249 -1.398032 4 8 0 -0.814856 0.235602 -1.266422 5 7 0 -2.118002 2.018924 0.700407 6 7 0 1.555448 -1.053176 0.250011 7 7 0 -1.848168 2.725559 -0.421932 8 7 0 -3.657574 3.572031 0.623962 9 7 0 8.632069 0.992245 -1.669897 10 6 0 -1.513919 -0.222734 -0.135135 11 6 0 -0.878887 -1.581455 0.288220 12 6 0 -1.366043 0.817233 1.003270 13 6 0 -2.998719 -0.432974 -0.467660 14 6 0 -0.818767 -2.562051 -0.887477 15 6 0 0.489170 -1.409244 0.897571 16 6 0 -3.943088 -0.804527 0.487833 17 6 0 -3.470891 -0.248763 -1.767164 18 6 0 2.658565 -0.984787 1.075108 19 6 0 -5.286272 -0.986595 0.208981 20 6 0 -4.810129 -0.420909 -2.100106 21 6 0 -3.202429 2.529628 1.300646 22 6 0 2.416985 -1.301256 2.383383 23 6 0 -5.695602 -0.786912 -1.100032 24 6 0 3.953522 -0.574079 0.498795 25 6 0 -2.798468 3.644442 -0.421806 26 6 0 5.151770 -0.726365 1.207597 27 6 0 3.989664 -0.016967 -0.785348 28 6 0 6.357033 -0.323161 0.655832 29 6 0 5.189569 0.387737 -1.348610 30 6 0 6.378887 0.237061 -0.626873 31 6 0 7.624971 0.654440 -1.203885 32 1 0 -1.530679 -1.998291 1.060834 33 1 0 -0.311726 1.081046 1.105872 34 1 0 -1.733459 0.429173 1.952135 35 1 0 -0.159698 -2.178713 -1.667179 36 1 0 -1.814751 -2.714484 -1.309948 37 1 0 -0.436466 -3.527458 -0.547849 38 1 0 -1.011850 1.182599 -1.366722 39 1 0 -2.757871 0.030843 -2.532846 40 1 0 -5.983273 -1.271830 0.986477 41 1 0 -5.164109 -0.275481 -3.113358 42 1 0 -3.611567 2.120407 2.212924 43 1 0 3.101846 -1.308119 3.218282 44 1 0 -2.866363 4.390504 -1.200297 45 1 0 5.152439 -1.174230 2.195055 46 1 0 3.063240 0.096766 -1.335540 47 1 0 7.280178 -0.445840 1.210575 48 1 0 5.209114 0.820767 -2.342243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754645 4.676620 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073543 3.504794 6.083716 2.957507 0.000000 6 N 2.560131 5.326195 8.705483 3.094973 4.809874 7 N 5.960931 4.641675 6.400639 2.825028 1.353436 8 N 7.158803 4.711086 5.976004 4.773506 2.188211 9 N 9.348242 12.812798 15.747512 9.485762 11.056059 10 C 3.851190 2.891940 5.669484 1.406618 2.467403 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662983 2.939985 6.368959 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855144 14 C 3.920980 4.117742 6.399132 2.823204 5.019435 15 C 1.745161 4.152020 7.838616 3.014775 4.311445 16 C 5.233944 1.352351 3.588283 3.734316 3.368679 17 C 6.250861 3.613670 3.610466 2.745884 3.614087 18 C 2.534430 6.246788 9.962526 4.363114 5.654933 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399414 4.108216 2.353794 4.133793 4.587287 21 C 5.942305 3.574219 5.813394 4.189618 1.340555 22 C 1.715645 6.006158 10.146347 5.111536 5.867036 23 C 7.497149 3.587561 1.341007 4.989479 4.890145 24 C 3.981740 7.621477 11.115300 5.148689 6.605128 25 C 7.097833 5.186432 6.301242 4.033396 2.089188 26 C 4.705953 8.723690 12.422355 6.530449 7.787389 27 C 4.968839 8.019919 11.038842 4.835146 6.607262 28 C 6.079920 9.991673 13.521007 7.446024 8.792814 29 C 6.287147 9.380933 12.255651 6.006914 7.762721 30 C 6.759632 10.287496 13.446229 7.222116 8.782587 31 C 8.190714 11.680295 14.706794 8.450444 10.020662 32 H 2.775465 2.361876 6.079360 3.304361 4.075889 33 H 3.335178 3.903876 7.419370 2.568209 2.075247 34 H 3.345026 2.316636 6.387172 3.352672 2.059612 35 H 4.387735 4.968383 6.946086 2.533526 5.201978 36 H 4.787809 3.928080 5.468432 3.115236 5.151567 37 H 3.827758 4.632071 7.092941 3.849694 5.928580 38 H 5.213099 4.584050 6.351271 0.972456 2.489184 39 H 6.457840 4.491646 4.493391 2.328317 3.849133 40 H 6.948559 2.570483 2.608283 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752723 5.393317 42 H 5.821958 3.149631 5.825168 4.845610 2.128084 43 H 2.452567 6.815108 11.105009 6.151114 6.682494 44 H 8.044080 6.188559 6.756352 4.634249 3.130033 45 H 4.439710 8.714487 12.666759 7.041169 8.080193 46 H 4.897772 7.386167 10.110486 3.881195 5.889400 47 H 6.780734 10.858213 14.517655 8.492906 9.729395 48 H 7.108156 9.844294 12.366007 6.147196 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612382 10.695661 12.765281 0.000000 10 C 3.202965 2.981008 4.423995 10.333089 0.000000 11 C 2.491290 4.471487 5.864490 10.045717 1.558402 12 C 3.549780 2.430094 3.603318 10.350782 1.548989 13 C 4.651896 3.361874 4.203070 11.779298 1.536036 14 C 3.034383 5.406961 6.926055 10.127364 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509290 4.204506 4.387973 12.884826 2.574380 17 C 5.475415 3.645473 4.511186 12.166808 2.548321 18 C 1.379249 6.026478 7.801393 6.864871 4.410786 19 C 6.842167 5.098892 4.858593 14.183307 3.864265 20 C 6.814938 4.635703 4.969154 13.523120 3.842576 21 C 6.047952 2.199929 1.323503 12.298090 3.533841 22 C 2.314101 6.502043 7.984031 7.766369 4.791465 23 C 7.380463 5.253572 5.111369 14.448955 4.328487 24 C 2.458086 6.737578 8.668026 5.389378 5.515271 25 C 6.440151 1.321899 1.355336 11.800384 4.085010 26 C 3.735948 7.973097 9.819439 4.831778 6.818209 27 C 2.840970 6.460171 8.564305 4.832479 5.545678 28 C 4.873688 8.819388 10.745506 3.509287 7.911232 29 C 4.223584 7.473546 9.607430 3.509909 6.839733 30 C 5.069438 8.597620 10.649750 2.595193 7.921465 31 C 6.470616 9.728378 11.796151 1.159968 9.242887 32 H 3.327891 4.961266 5.978547 10.939911 2.140846 33 H 2.962051 2.720158 4.199040 9.365055 2.164534 34 H 3.988921 3.304957 3.917118 10.994559 2.197698 35 H 2.807877 5.334178 7.110240 9.346130 2.829651 36 H 4.068373 5.512147 6.830540 11.090782 2.771192 37 H 3.275114 6.411629 7.883617 10.194363 3.500348 38 H 3.768758 1.993184 4.083143 9.650561 1.934901 39 H 5.246342 3.541894 4.828552 11.462971 2.713068 40 H 7.577764 5.921303 5.385469 15.026330 4.725859 41 H 7.554436 5.219720 5.571405 13.929294 4.711315 42 H 6.373594 3.227732 2.152703 12.894017 3.924770 43 H 3.356631 7.350127 8.731330 7.731062 5.807646 44 H 7.161666 2.101098 2.150310 11.999276 4.923986 45 H 4.090989 8.430034 10.129741 5.633764 7.125689 46 H 2.471796 5.645100 7.815782 5.650269 4.742724 47 H 5.836444 9.800488 11.667126 3.491821 8.899261 48 H 4.855998 7.557847 9.746075 3.492574 7.152579 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910755 3.075940 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393862 3.839499 4.492046 17 C 3.566393 3.638962 1.394844 3.627522 4.912191 18 C 3.672706 4.410205 5.889779 4.293173 2.217647 19 C 4.448053 4.387811 2.448925 4.862395 5.831682 20 C 4.744010 4.798507 2.438489 4.688916 6.168099 21 C 4.829582 2.528447 3.456214 6.032821 5.413418 22 C 3.915481 4.550165 6.181602 4.770557 2.436343 23 C 5.075361 5.073682 2.792551 5.194210 6.529098 24 C 4.940782 5.521595 7.020513 5.352431 3.585841 25 C 5.612391 3.475024 4.082589 6.531205 6.171634 26 C 6.159972 6.701218 8.326045 6.588352 4.722528 27 C 5.225224 5.707771 7.007959 5.441406 4.126028 28 C 7.353706 7.814545 9.423609 7.673757 5.972422 29 C 6.586584 6.977955 8.276334 6.709247 5.510737 30 C 7.537883 7.935862 9.402861 7.727171 6.302620 31 C 8.918588 9.259393 10.704545 9.041164 7.719751 32 H 1.093397 2.820921 2.634702 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183622 2.624190 34 H 2.746185 1.089004 2.863493 4.224628 3.071150 35 H 2.167379 4.190735 3.542102 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705999 4.018383 1.092479 2.726329 38 H 3.224362 2.424007 2.714045 3.780128 3.754695 39 H 3.753465 3.880684 2.130288 3.631868 4.938105 40 H 5.161220 5.067868 3.424289 5.643448 6.474513 41 H 5.624894 5.706659 3.422489 5.391192 7.023712 42 H 4.987566 2.864246 3.752448 6.271972 5.568181 43 H 4.950375 5.420833 7.181152 5.813846 3.495998 44 H 6.467614 4.458131 4.880596 7.254552 7.021234 45 H 6.338670 6.919312 8.607025 6.861730 4.846108 46 H 4.581854 5.060400 6.146640 4.726526 3.725679 47 H 8.289192 8.740450 10.415007 8.629779 6.866142 48 H 7.053635 7.377341 8.512018 7.063650 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796358 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510816 4.147648 6.837634 4.230597 4.780740 22 C 6.655101 7.280238 1.367515 8.010443 8.550313 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899979 7.769319 1.475714 9.253537 9.142173 25 C 4.683046 4.173631 7.310932 5.294673 4.836378 26 C 9.123628 9.133870 2.510061 10.488930 10.501125 27 C 8.072781 7.528452 2.483908 9.379331 8.906634 28 C 10.312731 10.122478 3.780504 11.670748 11.502620 29 C 9.391455 8.693900 3.763537 10.679799 10.060448 30 C 10.434109 9.927459 4.269713 11.758908 11.304753 31 C 11.781786 11.146803 5.704916 13.091576 12.513644 32 H 2.751930 3.850045 4.310123 3.981665 4.820214 33 H 4.138133 4.472477 3.618182 5.461287 5.724490 34 H 2.923808 4.160704 4.696630 4.203030 5.158410 35 H 4.565797 3.833889 4.109525 5.587744 4.990372 36 H 3.377836 3.005267 5.356389 4.164638 3.854495 37 H 4.558880 4.630800 4.321849 5.527150 5.584718 38 H 3.997524 2.873332 4.912438 5.045684 4.187602 39 H 3.350684 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411903 4.633989 7.088823 4.058802 5.147529 43 H 7.572321 8.317318 2.212292 8.917387 9.574536 44 H 5.567536 4.712705 8.037166 6.062607 5.266647 45 H 9.261743 9.535066 2.740361 10.627623 10.875139 46 H 7.295590 6.557481 2.672965 8.559997 7.927325 47 H 11.252231 11.157565 4.654903 12.617895 12.535420 48 H 9.716671 8.764537 4.630725 10.951183 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886640 0.000000 23 C 4.793600 8.843800 0.000000 24 C 7.841148 2.537992 9.783002 0.000000 25 C 2.091132 7.715566 5.337628 8.014536 0.000000 26 C 8.966761 3.031834 11.090279 1.400496 9.217656 27 C 7.909661 3.763452 9.720917 1.400251 7.721193 28 C 9.996875 4.411925 12.188689 2.421671 10.036253 29 C 9.057146 4.946483 10.951189 2.421943 8.676049 30 C 10.038567 5.208141 12.127064 2.794186 9.791637 31 C 11.270386 6.619392 13.398729 4.229411 10.871975 32 H 4.832630 4.221261 4.845963 5.693920 5.970423 33 H 3.239212 3.840998 6.110761 4.615227 3.884415 34 H 2.644660 4.517360 5.147151 5.954868 4.136157 35 H 6.343081 4.880191 5.736288 4.917811 6.513309 36 H 6.020097 5.791847 4.338272 6.412944 6.495571 37 H 6.910555 4.657282 5.956006 5.393506 7.551893 38 H 3.705128 5.655947 5.087989 5.587574 3.185207 39 H 4.597523 7.261055 3.369265 7.389151 4.185241 40 H 4.720474 8.515665 2.161347 9.973193 6.024614 41 H 5.585718 9.420157 2.144185 9.811625 5.310980 42 H 1.080328 6.933994 4.875590 8.211520 3.150495 43 H 7.625584 1.079879 9.813999 2.942750 8.520083 44 H 3.135364 8.552932 5.900871 8.604930 1.080400 45 H 9.182721 2.744870 11.344055 2.162148 9.658389 46 H 7.219896 4.025232 8.806455 2.146489 6.912346 47 H 10.897091 5.075220 13.184313 3.404368 10.998827 48 H 9.324425 5.884769 11.092364 3.404938 8.705320 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804003 6.148839 8.073791 7.527303 8.390852 33 H 5.755595 4.825382 6.829838 6.063779 6.962688 34 H 7.021109 6.359795 8.228151 7.669742 8.514596 35 H 6.211709 4.761089 7.162907 5.941616 7.047786 36 H 7.669619 6.422074 8.738465 7.660664 8.735784 37 H 6.492772 5.654253 7.607102 6.900887 7.786327 38 H 6.947048 5.176109 7.788355 6.252178 7.487618 39 H 8.782180 6.970313 9.663046 8.043108 9.335717 40 H 11.150587 10.206543 12.381133 11.534262 12.557972 41 H 11.193359 9.448705 12.122120 10.523917 11.818886 42 H 9.268812 8.446107 10.381164 9.651252 10.555597 43 H 2.929757 4.299343 4.258231 5.300096 5.283161 44 H 9.811766 8.161072 10.523065 8.996787 10.151579 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276964 3.312128 0.000000 34 H 9.878837 2.593862 1.778320 0.000000 35 H 8.297135 3.058463 4.282400 4.730457 0.000000 36 H 10.023435 2.492838 4.743556 4.531046 1.775913 37 H 9.105241 2.474573 4.897822 4.856649 1.774434 38 H 8.654487 4.034882 2.571810 3.478963 3.480640 39 H 10.486105 4.305568 4.508527 4.617698 3.518809 40 H 13.917346 4.512080 6.141394 4.678336 6.463618 41 H 12.964235 5.796013 6.571734 6.158337 5.545977 42 H 11.835685 4.756162 3.632463 2.540782 6.741886 43 H 6.623130 5.156667 4.671495 5.291643 5.938293 44 H 11.136708 6.907493 4.774630 5.187816 7.120296 45 H 4.583694 6.828587 6.010798 7.074284 6.644142 46 H 4.597578 5.588914 4.280151 5.824741 3.959181 47 H 2.675653 8.947834 7.744634 9.086320 8.163092 48 H 2.675797 8.059332 6.514363 8.172781 6.186819 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815211 0.000000 39 H 3.149885 4.689418 2.394781 0.000000 40 H 4.973068 6.181350 6.023024 4.948314 0.000000 41 H 4.518764 6.285523 4.734764 2.494155 4.297952 42 H 6.246227 7.042834 4.522375 5.255226 4.316993 43 H 6.830495 5.623954 6.644429 8.318928 9.355301 44 H 7.183228 8.308081 3.709119 4.560055 6.823425 45 H 7.949790 6.655603 7.499290 9.293989 11.201529 46 H 5.630149 5.099352 4.217388 5.943333 9.439503 47 H 9.706571 8.493234 8.834705 10.723938 13.291035 48 H 7.930845 7.348434 6.307373 8.008318 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043173 0.000000 43 H 10.463366 7.604963 0.000000 44 H 5.541737 4.166382 9.360431 0.000000 45 H 11.636931 9.362839 2.295615 10.334208 0.000000 46 H 8.425465 7.825584 4.765761 7.322203 4.294797 47 H 13.175192 11.234787 4.715174 11.495861 2.455001 48 H 10.459451 10.012144 6.316025 8.902831 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273409297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852208063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000516 -0.000003413 -0.000002213 2 9 0.000000363 -0.000002206 -0.000000421 3 9 -0.000000365 0.000001933 0.000000398 4 8 -0.000000259 0.000001627 0.000000580 5 7 0.000000254 -0.000000915 0.000003234 6 7 0.000000013 -0.000000373 -0.000001525 7 7 -0.000000006 0.000000461 0.000004068 8 7 0.000000320 -0.000000686 0.000005478 9 7 -0.000000373 0.000001872 -0.000000468 10 6 -0.000000076 0.000000135 0.000000183 11 6 0.000000019 -0.000000335 -0.000001694 12 6 0.000000229 -0.000001254 0.000001464 13 6 -0.000000191 0.000000614 0.000000278 14 6 -0.000000252 0.000001131 -0.000002965 15 6 0.000000239 -0.000001202 -0.000001875 16 6 0.000000143 -0.000000533 -0.000000162 17 6 -0.000000336 0.000002300 0.000000618 18 6 0.000000208 -0.000001490 -0.000001763 19 6 0.000000078 -0.000000163 0.000000040 20 6 -0.000000442 0.000002797 0.000000589 21 6 0.000000383 -0.000001640 0.000003978 22 6 0.000000501 -0.000003148 -0.000002122 23 6 -0.000000252 0.000001517 0.000000382 24 6 0.000000055 -0.000000773 -0.000001523 25 6 -0.000000150 0.000000668 0.000005405 26 6 0.000000242 -0.000001706 -0.000001944 27 6 -0.000000150 0.000000851 -0.000000744 28 6 0.000000175 -0.000001077 -0.000001623 29 6 -0.000000401 0.000001592 -0.000000572 30 6 -0.000000222 0.000000549 -0.000000880 31 6 -0.000000018 0.000001415 -0.000000832 32 1 0.000000183 -0.000001346 -0.000002129 33 1 0.000000271 -0.000001446 0.000001562 34 1 0.000000463 -0.000002490 0.000001033 35 1 -0.000000408 0.000002112 -0.000002651 36 1 -0.000000350 0.000001694 -0.000002974 37 1 -0.000000199 0.000000682 -0.000004315 38 1 -0.000000243 0.000001759 0.000001847 39 1 -0.000000557 0.000003282 0.000000750 40 1 0.000000184 -0.000001141 -0.000000210 41 1 -0.000000684 0.000004092 0.000000881 42 1 0.000000559 -0.000002788 0.000003630 43 1 0.000000675 -0.000004241 -0.000002209 44 1 -0.000000135 0.000001568 0.000006379 45 1 0.000000469 -0.000002999 -0.000002529 46 1 -0.000000270 0.000001634 -0.000000410 47 1 0.000000269 -0.000001795 -0.000002071 48 1 -0.000000471 0.000002876 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000039 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 8.64D-12 DEPred=-3.28D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.27708252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 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0.00000 2.11094 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 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D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.688089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762559 -1.702618 2.596038 2 9 0 -3.549734 -0.996915 1.767338 3 9 0 -6.992071 -0.956246 -1.398012 4 8 0 -0.814856 0.235585 -1.266432 5 7 0 -2.117993 2.018926 0.700386 6 7 0 1.555446 -1.053178 0.250014 7 7 0 -1.848161 2.725551 -0.421961 8 7 0 -3.657563 3.572034 0.623930 9 7 0 8.632062 0.992277 -1.669880 10 6 0 -1.513917 -0.222741 -0.135139 11 6 0 -0.878888 -1.581460 0.288225 12 6 0 -1.366035 0.817236 1.003257 13 6 0 -2.998719 -0.432978 -0.467658 14 6 0 -0.818771 -2.562064 -0.887465 15 6 0 0.489169 -1.409248 0.897575 16 6 0 -3.943086 -0.804519 0.487841 17 6 0 -3.470895 -0.248777 -1.767162 18 6 0 2.658564 -0.984791 1.075109 19 6 0 -5.286272 -0.986584 0.208996 20 6 0 -4.810135 -0.420920 -2.100098 21 6 0 -3.202417 2.529638 1.300623 22 6 0 2.416987 -1.301264 2.383384 23 6 0 -5.695605 -0.786911 -1.100018 24 6 0 3.953519 -0.574078 0.498797 25 6 0 -2.798460 3.644435 -0.421840 26 6 0 5.151774 -0.726424 1.207575 27 6 0 3.989653 -0.016902 -0.785318 28 6 0 6.357037 -0.323211 0.655814 29 6 0 5.189556 0.387811 -1.348576 30 6 0 6.378883 0.237076 -0.626863 31 6 0 7.624965 0.654463 -1.203872 32 1 0 -1.530681 -1.998289 1.060842 33 1 0 -0.311718 1.081047 1.105854 34 1 0 -1.733450 0.429185 1.952126 35 1 0 -0.159699 -2.178732 -1.667169 36 1 0 -1.814755 -2.714496 -1.309937 37 1 0 -0.436474 -3.527470 -0.547830 38 1 0 -1.011849 1.182582 -1.366739 39 1 0 -2.757875 0.030820 -2.532848 40 1 0 -5.983272 -1.271810 0.986496 41 1 0 -5.164117 -0.275499 -3.113350 42 1 0 -3.611553 2.120426 2.212907 43 1 0 3.101850 -1.308126 3.218281 44 1 0 -2.866356 4.390488 -1.200338 45 1 0 5.152449 -1.174343 2.195009 46 1 0 3.063222 0.096876 -1.335489 47 1 0 7.280188 -0.445937 1.210536 48 1 0 5.209095 0.820892 -2.342187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754644 4.676620 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073555 3.504792 6.083714 2.957506 0.000000 6 N 2.560131 5.326190 8.705483 3.094972 4.809866 7 N 5.960944 4.641673 6.400634 2.825027 1.353436 8 N 7.158815 4.711083 5.975995 4.773504 2.188211 9 N 9.348240 12.812787 15.747514 9.485759 11.056032 10 C 3.851195 2.891939 5.669484 1.406618 2.467403 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662995 2.939984 6.368957 2.406991 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855143 14 C 3.920975 4.117746 6.399137 2.823202 5.019434 15 C 1.745161 4.152018 7.838615 3.014778 4.311445 16 C 5.233944 1.352351 3.588283 3.734316 3.368677 17 C 6.250864 3.613670 3.610466 2.745884 3.614085 18 C 2.534430 6.246783 9.962525 4.363116 5.654929 19 C 6.542096 2.333259 2.343746 4.864580 4.394605 20 C 7.399416 4.108216 2.353794 4.133793 4.587285 21 C 5.942317 3.574217 5.813390 4.189618 1.340555 22 C 1.715645 6.006155 10.146347 5.111543 5.867042 23 C 7.497148 3.587561 1.341007 4.989479 4.890142 24 C 3.981739 7.621470 11.115300 5.148689 6.605117 25 C 7.097846 5.186429 6.301235 4.033395 2.089188 26 C 4.705953 8.723689 12.422354 6.530456 7.787406 27 C 4.968837 8.019902 11.038842 4.835135 6.607211 28 C 6.079919 9.991671 13.521007 7.446029 8.792822 29 C 6.287144 9.380916 12.255651 6.006904 7.762670 30 C 6.759630 10.287486 13.446230 7.222114 8.782566 31 C 8.190712 11.680285 14.706796 8.450442 10.020638 32 H 2.775464 2.361877 6.079359 3.304361 4.075890 33 H 3.335193 3.903875 7.419369 2.568209 2.075247 34 H 3.345036 2.316635 6.387170 3.352672 2.059612 35 H 4.387730 4.968387 6.946094 2.533525 5.201977 36 H 4.787806 3.928086 5.468437 3.115231 5.151566 37 H 3.827750 4.632073 7.092944 3.849694 5.928579 38 H 5.213109 4.584049 6.351269 0.972456 2.489183 39 H 6.457843 4.491645 4.493392 2.328317 3.849132 40 H 6.948558 2.570484 2.608282 5.836133 5.084406 41 H 8.352202 5.191126 2.597541 4.752724 5.393315 42 H 5.821968 3.149630 5.825165 4.845610 2.128084 43 H 2.452569 6.815106 11.105009 6.151121 6.682502 44 H 8.044094 6.188556 6.756343 4.634246 3.130033 45 H 4.439711 8.714492 12.666757 7.041179 8.080234 46 H 4.897768 7.386143 10.110484 3.881173 5.889317 47 H 6.780734 10.858215 14.517656 8.492914 9.729420 48 H 7.108153 9.844272 12.366007 6.147180 8.023637 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612383 10.695635 12.765250 0.000000 10 C 3.202961 2.981008 4.423993 10.333083 0.000000 11 C 2.491290 4.471487 5.864489 10.045719 1.558402 12 C 3.549772 2.430094 3.603317 10.350761 1.548989 13 C 4.651895 3.361871 4.203066 11.779294 1.536036 14 C 3.034386 5.406959 6.926053 10.127376 2.553754 15 C 1.297330 4.929589 6.487175 8.869377 2.546891 16 C 5.509287 4.204503 4.387967 12.884820 2.574380 17 C 5.475415 3.645470 4.511181 12.166809 2.548321 18 C 1.379249 6.026477 7.801389 6.864870 4.410784 19 C 6.842165 5.098888 4.858586 14.183303 3.864265 20 C 6.814939 4.635699 4.969147 13.523123 3.842576 21 C 6.047943 2.199929 1.323503 12.298060 3.533841 22 C 2.314101 6.502052 7.984038 7.766366 4.791469 23 C 7.380463 5.253568 5.111361 14.448955 4.328487 24 C 2.458086 6.737569 8.668015 5.389378 5.515268 25 C 6.440144 1.321899 1.355336 11.800355 4.085008 26 C 3.735943 7.973118 9.819460 4.831778 6.818212 27 C 2.840976 6.460119 8.564248 4.832479 5.545664 28 C 4.873685 8.819400 10.745519 3.509287 7.911234 29 C 4.223588 7.473493 9.607371 3.509909 6.839719 30 C 5.069439 8.597600 10.649726 2.595194 7.921459 31 C 6.470617 9.728356 11.796123 1.159968 9.242881 32 H 3.327891 4.961266 5.978546 10.939912 2.140846 33 H 2.962040 2.720159 4.199041 9.365030 2.164534 34 H 3.988912 3.304957 3.917118 10.994537 2.197698 35 H 2.807879 5.334176 7.110239 9.346142 2.829651 36 H 4.068375 5.512143 6.830537 11.090793 2.771191 37 H 3.275122 6.411627 7.883615 10.194383 3.500348 38 H 3.768756 1.993182 4.083142 9.650551 1.934902 39 H 5.246343 3.541891 4.828548 11.462974 2.713067 40 H 7.577762 5.921300 5.385462 15.026324 4.725859 41 H 7.554438 5.219717 5.571398 13.929301 4.711315 42 H 6.373585 3.227732 2.152702 12.893986 3.924770 43 H 3.356631 7.350137 8.731339 7.731055 5.807650 44 H 7.161659 2.101098 2.150310 11.999247 4.923984 45 H 4.090979 8.430079 10.129792 5.633766 7.125698 46 H 2.471808 5.645011 7.815689 5.650269 4.742700 47 H 5.836439 9.800517 11.667159 3.491821 8.899267 48 H 4.856006 7.557767 9.745986 3.492574 7.152560 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528297 0.000000 14 C 1.532138 3.910755 3.075942 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167458 3.088193 1.393862 3.839502 4.492045 17 C 3.566393 3.638962 1.394844 3.627524 4.912191 18 C 3.672706 4.410200 5.889778 4.293174 2.217646 19 C 4.448054 4.387810 2.448925 4.862399 5.831681 20 C 4.744010 4.798506 2.438489 4.688919 6.168100 21 C 4.829582 2.528447 3.456213 6.032821 5.413417 22 C 3.915481 4.550170 6.181604 4.770555 2.436343 23 C 5.075361 5.073681 2.792551 5.194214 6.529098 24 C 4.940782 5.521585 7.020511 5.352435 3.585841 25 C 5.612390 3.475024 4.082585 6.531202 6.171635 26 C 6.159966 6.701229 8.326047 6.588336 4.722524 27 C 5.225230 5.707730 7.007951 5.441436 4.126032 28 C 7.353702 7.814550 9.423610 7.673747 5.972420 29 C 6.586590 6.977916 8.276326 6.709276 5.510740 30 C 7.537884 7.935845 9.402858 7.727180 6.302620 31 C 8.918589 9.259374 10.704542 9.041175 7.719752 32 H 1.093397 2.820923 2.634701 2.149549 2.110313 33 H 2.842384 1.091653 3.462397 4.183621 2.624190 34 H 2.746186 1.089004 2.863492 4.224629 3.071148 35 H 2.167379 4.190734 3.542107 1.090530 2.755185 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705999 4.018383 1.092479 2.726330 38 H 3.224363 2.424007 2.714044 3.780127 3.754698 39 H 3.753464 3.880684 2.130287 3.631867 4.938106 40 H 5.161221 5.067867 3.424289 5.643453 6.474511 41 H 5.624894 5.706659 3.422489 5.391195 7.023714 42 H 4.987566 2.864246 3.752448 6.271974 5.568180 43 H 4.950376 5.420839 7.181155 5.813844 3.495998 44 H 6.467613 4.458130 4.880591 7.254549 7.021235 45 H 6.338659 6.919342 8.607030 6.861696 4.846100 46 H 4.581865 5.060333 6.146626 4.726579 3.725685 47 H 8.289186 8.740467 10.415011 8.629759 6.866138 48 H 7.053644 7.377286 8.512007 7.063694 6.143881 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756148 1.390698 8.135192 2.424581 0.000000 21 C 3.510813 4.147646 6.837629 4.230593 4.780737 22 C 6.655100 7.280241 1.367515 8.010441 8.550315 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899975 7.769319 1.475714 9.253534 9.142174 25 C 4.683042 4.173626 7.310930 5.294667 4.836372 26 C 9.123629 9.133873 2.510060 10.488930 10.501127 27 C 8.072770 7.528450 2.483907 9.379324 8.906634 28 C 10.312731 10.122480 3.780503 11.670748 11.502622 29 C 9.391445 8.693899 3.763537 10.679792 10.060450 30 C 10.434104 9.927460 4.269712 11.758904 11.304755 31 C 11.781780 11.146805 5.704915 13.091572 12.513648 32 H 2.751929 3.850043 4.310122 3.981664 4.820212 33 H 4.138132 4.472477 3.618177 5.461285 5.724490 34 H 2.923807 4.160703 4.696623 4.203028 5.158409 35 H 4.565802 3.833895 4.109524 5.587750 4.990379 36 H 3.377841 3.005266 5.356389 4.164644 3.854496 37 H 4.558882 4.630800 4.321852 5.527153 5.584719 38 H 3.997523 2.873331 4.912440 5.045682 4.187601 39 H 3.350684 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865394 8.647055 1.082437 3.409887 41 H 3.839188 2.163317 8.901720 3.399786 1.083112 42 H 3.411901 4.633989 7.088817 4.058800 5.147528 43 H 7.572321 8.317322 2.212291 8.917386 9.574539 44 H 5.567531 4.712699 8.037166 6.062600 5.266639 45 H 9.261746 9.535068 2.740359 10.627623 10.875139 46 H 7.295574 6.557477 2.672964 8.559986 7.927325 47 H 11.252234 11.157569 4.654903 12.617896 12.535423 48 H 9.716658 8.764535 4.630725 10.951174 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886645 0.000000 23 C 4.793596 8.843800 0.000000 24 C 7.841136 2.537991 9.783001 0.000000 25 C 2.091132 7.715575 5.337622 8.014527 0.000000 26 C 8.966778 3.031837 11.090279 1.400496 9.217680 27 C 7.909607 3.763447 9.720914 1.400251 7.721138 28 C 9.996885 4.411925 12.188690 2.421670 10.036268 29 C 9.057091 4.946478 10.951187 2.421943 8.675992 30 C 10.038543 5.208137 12.127064 2.794185 9.791616 31 C 11.270359 6.619389 13.398729 4.229410 10.871950 32 H 4.832631 4.221260 4.845962 5.693920 5.970422 33 H 3.239212 3.841005 6.110760 4.615215 3.884417 34 H 2.644659 4.517362 5.147149 5.954857 4.136157 35 H 6.343081 4.880188 5.736295 4.917814 6.513308 36 H 6.020097 5.791846 4.338277 6.412947 6.495567 37 H 6.910555 4.657279 5.956008 5.393514 7.551891 38 H 3.705127 5.655955 5.087987 5.587573 3.185205 39 H 4.597521 7.261059 3.369265 7.389154 4.185237 40 H 4.720470 8.515662 2.161347 9.973189 6.024608 41 H 5.585716 9.420160 2.144185 9.811629 5.310974 42 H 1.080328 6.933997 4.875587 8.211507 3.150494 43 H 7.625591 1.079879 9.814000 2.942747 8.520094 44 H 3.135364 8.552942 5.900863 8.604922 1.080400 45 H 9.182766 2.744876 11.344055 2.162147 9.658440 46 H 7.219810 4.025225 8.806451 2.146490 6.912253 47 H 10.897118 5.075223 13.184314 3.404368 10.998861 48 H 9.324345 5.884762 11.092362 3.404938 8.705232 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788404 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.803998 6.148844 8.073787 7.527308 8.390852 33 H 5.755610 4.825330 6.829844 6.063730 6.962667 34 H 7.021118 6.359756 8.228154 7.669704 8.514577 35 H 6.211691 4.761123 7.162895 5.941648 7.047795 36 H 7.669604 6.422101 8.738455 7.660690 8.735792 37 H 6.492752 5.654298 7.607091 6.900930 7.786343 38 H 6.947061 5.176083 7.788365 6.252154 7.487611 39 H 8.782183 6.970314 9.663050 8.043109 9.335720 40 H 11.150586 10.206534 12.381132 11.534253 12.557967 41 H 11.193362 9.448709 12.122123 10.523923 11.818891 42 H 9.268827 8.446055 10.381170 9.651199 10.555572 43 H 2.929763 4.299332 4.258232 5.300085 5.283155 44 H 9.811792 8.161016 10.523082 8.996729 10.151559 45 H 1.084278 3.402074 2.131802 3.872815 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872761 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276941 3.312131 0.000000 34 H 9.878816 2.593865 1.778320 0.000000 35 H 8.297147 3.058463 4.282397 4.730457 0.000000 36 H 10.023445 2.492838 4.743555 4.531048 1.775913 37 H 9.105260 2.474572 4.897822 4.856650 1.774434 38 H 8.654479 4.034883 2.571811 3.478963 3.480640 39 H 10.486109 4.305566 4.508527 4.617697 3.518813 40 H 13.917340 4.512080 6.141393 4.678334 6.463625 41 H 12.964242 5.796011 6.571734 6.158336 5.545984 42 H 11.835657 4.756164 3.632463 2.540782 6.741887 43 H 6.623123 5.156667 4.671503 5.291647 5.938289 44 H 11.136684 6.907492 4.774631 5.187816 7.120294 45 H 4.583695 6.828576 6.010837 7.074312 6.644104 46 H 4.597579 5.588923 4.280067 5.824681 3.959245 47 H 2.675652 8.947828 7.744655 9.086335 8.163068 48 H 2.675797 8.059340 6.514295 8.172728 6.186868 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149880 4.689416 2.394780 0.000000 40 H 4.973076 6.181353 6.023023 4.948314 0.000000 41 H 4.518764 6.285524 4.734763 2.494156 4.297952 42 H 6.246229 7.042835 4.522375 5.255226 4.316990 43 H 6.830493 5.623951 6.644438 8.318933 9.355299 44 H 7.183222 8.308077 3.709117 4.560050 6.823418 45 H 7.949757 6.655556 7.499314 9.293991 11.201530 46 H 5.630197 5.099427 4.217338 5.943332 9.439490 47 H 9.706551 8.493208 8.834722 10.723942 13.291036 48 H 7.930887 7.348497 6.307334 8.008319 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043172 0.000000 43 H 10.463369 7.604968 0.000000 44 H 5.541729 4.166382 9.360443 0.000000 45 H 11.636929 9.362882 2.295635 10.334262 0.000000 46 H 8.425471 7.825503 4.765747 7.322108 4.294797 47 H 13.175196 11.234812 4.715180 11.495899 2.455003 48 H 10.459459 10.012067 6.316011 8.902738 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627303 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0278248891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9857047452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 2626. 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 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000687 -0.000003400 -0.000002083 2 9 0.000000438 -0.000002228 -0.000000270 3 9 -0.000000296 0.000001943 0.000000404 4 8 -0.000000315 0.000001606 0.000000626 5 7 0.000000182 -0.000000661 0.000003239 6 7 -0.000000141 -0.000000281 -0.000001715 7 7 -0.000000134 0.000000619 0.000004015 8 7 0.000000347 -0.000000517 0.000005737 9 7 -0.000000184 0.000001884 -0.000000528 10 6 0.000000042 0.000000217 -0.000000025 11 6 -0.000000092 -0.000000239 -0.000001764 12 6 0.000000319 -0.000001468 0.000001533 13 6 0.000000008 0.000000592 0.000000557 14 6 -0.000000238 0.000001201 -0.000002889 15 6 0.000000262 -0.000001267 -0.000002017 16 6 0.000000111 -0.000000519 -0.000000337 17 6 -0.000000470 0.000002274 0.000000391 18 6 0.000000415 -0.000001490 -0.000001575 19 6 -0.000000143 -0.000000181 -0.000000120 20 6 -0.000000401 0.000002816 0.000000601 21 6 0.000000160 -0.000001779 0.000004068 22 6 0.000000358 -0.000003227 -0.000002111 23 6 -0.000000280 0.000001478 0.000000522 24 6 0.000000028 -0.000000756 -0.000001524 25 6 0.000000105 0.000000437 0.000005095 26 6 0.000000179 -0.000001737 -0.000001898 27 6 -0.000000165 0.000000764 -0.000000620 28 6 0.000000273 -0.000000889 -0.000001932 29 6 -0.000000037 0.000001605 -0.000000582 30 6 -0.000000028 0.000000557 -0.000000891 31 6 -0.000000612 0.000001299 -0.000000609 32 1 0.000000117 -0.000001352 -0.000002101 33 1 0.000000277 -0.000001437 0.000001556 34 1 0.000000474 -0.000002506 0.000001093 35 1 -0.000000415 0.000002108 -0.000002666 36 1 -0.000000351 0.000001690 -0.000002976 37 1 -0.000000183 0.000000665 -0.000004308 38 1 -0.000000223 0.000001676 0.000001884 39 1 -0.000000566 0.000003300 0.000000749 40 1 0.000000219 -0.000001131 -0.000000216 41 1 -0.000000651 0.000004092 0.000000899 42 1 0.000000604 -0.000002835 0.000003589 43 1 0.000000610 -0.000004250 -0.000002236 44 1 -0.000000145 0.000001610 0.000006393 45 1 0.000000466 -0.000002900 -0.000002521 46 1 -0.000000330 0.000001580 -0.000000475 47 1 0.000000212 -0.000001735 -0.000002029 48 1 -0.000000492 0.000002773 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000080 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= 2.59D-11 DEPred=-1.69D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.13799086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33171 0.66829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 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0.00000 -0.00082 D25 3.13544 -0.00000 -0.00000 0.00000 -0.00000 3.13544 D26 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00842 D29 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D30 -0.92016 -0.00000 -0.00000 0.00000 -0.00000 -0.92016 D31 1.25127 0.00000 -0.00000 0.00000 -0.00000 1.25127 D32 -2.98623 -0.00000 -0.00000 0.00000 -0.00000 -2.98623 D33 -2.99093 0.00000 -0.00000 0.00000 -0.00000 -2.99093 D34 -0.81950 0.00000 -0.00000 0.00000 -0.00000 -0.81950 D35 1.22619 0.00000 -0.00000 0.00000 -0.00000 1.22619 D36 1.17585 -0.00000 -0.00000 0.00000 -0.00000 1.17584 D37 -2.93591 0.00000 -0.00000 0.00000 -0.00000 -2.93591 D38 -0.89022 -0.00000 -0.00000 0.00000 -0.00000 -0.89022 D39 1.23060 0.00000 0.00000 0.00000 0.00000 1.23060 D40 -0.85353 0.00000 0.00000 0.00000 0.00000 -0.85353 D41 -2.96068 0.00000 0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 -0.00000 -0.00000 0.00000 0.00000 -2.99784 D43 1.20121 -0.00000 0.00000 0.00000 0.00000 1.20121 D44 -0.90594 0.00000 0.00000 0.00000 0.00000 -0.90594 D45 -0.88771 -0.00000 -0.00000 0.00000 -0.00000 -0.88771 D46 -2.97184 -0.00000 -0.00000 0.00000 0.00000 -2.97184 D47 1.20419 0.00000 0.00000 0.00000 0.00000 1.20419 D48 -3.07064 -0.00000 -0.00000 0.00000 0.00000 -3.07064 D49 0.06470 -0.00000 -0.00000 0.00000 0.00000 0.06470 D50 1.14976 -0.00000 -0.00000 0.00000 0.00000 1.14976 D51 -1.99809 -0.00000 -0.00000 0.00000 0.00000 -1.99808 D52 -0.96892 0.00000 -0.00000 0.00000 0.00000 -0.96892 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.11855 -0.00000 -0.00000 -0.00000 -0.00000 1.11855 D55 -0.98377 -0.00000 -0.00000 -0.00000 -0.00000 -0.98377 D56 -3.07158 -0.00000 -0.00000 -0.00000 -0.00000 -3.07158 D57 -1.07227 0.00000 -0.00000 -0.00000 -0.00000 -1.07227 D58 3.10860 0.00000 -0.00000 -0.00000 -0.00000 3.10860 D59 1.02079 0.00000 -0.00000 -0.00000 -0.00000 1.02079 D60 -3.12403 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00164 D79 0.00290 0.00000 -0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D86 -3.12329 0.00000 -0.00000 0.00000 -0.00000 -3.12330 D87 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92642 -0.00000 -0.00003 0.00000 -0.00003 -2.92645 D90 0.21681 -0.00000 -0.00003 0.00000 -0.00003 0.21678 D91 0.22990 -0.00000 -0.00004 0.00000 -0.00004 0.22987 D92 -2.91005 -0.00000 -0.00004 0.00000 -0.00004 -2.91008 D93 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D101 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11905 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D111 3.12341 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 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=-3.401031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702618 2.596035 2 9 0 -3.549738 -0.996919 1.767333 3 9 0 -6.992069 -0.956250 -1.398023 4 8 0 -0.814857 0.235593 -1.266429 5 7 0 -2.117995 2.018925 0.700398 6 7 0 1.555446 -1.053177 0.250012 7 7 0 -1.848165 2.725554 -0.421946 8 7 0 -3.657561 3.572038 0.623956 9 7 0 8.632064 0.992263 -1.669887 10 6 0 -1.513918 -0.222738 -0.135138 11 6 0 -0.878889 -1.581458 0.288220 12 6 0 -1.366037 0.817234 1.003263 13 6 0 -2.998720 -0.432976 -0.467660 14 6 0 -0.818770 -2.562058 -0.887474 15 6 0 0.489169 -1.409248 0.897571 16 6 0 -3.943087 -0.804521 0.487837 17 6 0 -3.470894 -0.248772 -1.767164 18 6 0 2.658563 -0.984790 1.075108 19 6 0 -5.286272 -0.986588 0.208988 20 6 0 -4.810132 -0.420918 -2.100103 21 6 0 -3.202417 2.529636 1.300641 22 6 0 2.416984 -1.301264 2.383382 23 6 0 -5.695604 -0.786913 -1.100026 24 6 0 3.953519 -0.574078 0.498796 25 6 0 -2.798461 3.644442 -0.421818 26 6 0 5.151770 -0.726386 1.207589 27 6 0 3.989658 -0.016942 -0.785336 28 6 0 6.357033 -0.323177 0.655827 29 6 0 5.189562 0.387767 -1.348596 30 6 0 6.378884 0.237070 -0.626867 31 6 0 7.624967 0.654453 -1.203878 32 1 0 -1.530681 -1.998291 1.060835 33 1 0 -0.311720 1.081045 1.105861 34 1 0 -1.733452 0.429177 1.952130 35 1 0 -0.159700 -2.178722 -1.667176 36 1 0 -1.814754 -2.714491 -1.309945 37 1 0 -0.436470 -3.527464 -0.547843 38 1 0 -1.011851 1.182590 -1.366733 39 1 0 -2.757873 0.030828 -2.532849 40 1 0 -5.983273 -1.271817 0.986487 41 1 0 -5.164113 -0.275495 -3.113356 42 1 0 -3.611551 2.120420 2.212923 43 1 0 3.101846 -1.308128 3.218281 44 1 0 -2.866358 4.390500 -1.200311 45 1 0 5.152441 -1.174272 2.195039 46 1 0 3.063231 0.096807 -1.335520 47 1 0 7.280180 -0.445873 1.210562 48 1 0 5.209105 0.820817 -2.342220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073549 3.504790 6.083718 2.957507 0.000000 6 N 2.560131 5.326193 8.705482 3.094973 4.809868 7 N 5.960939 4.641670 6.400637 2.825028 1.353436 8 N 7.158808 4.711084 5.976013 4.773509 2.188211 9 N 9.348242 12.812792 15.747513 9.485760 11.056042 10 C 3.851193 2.891940 5.669484 1.406618 2.467403 11 C 2.834613 3.108520 6.372227 2.392219 3.829887 12 C 3.662989 2.939983 6.368960 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920977 4.117747 6.399133 2.823203 5.019435 15 C 1.745161 4.152020 7.838615 3.014777 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368677 17 C 6.250862 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246785 9.962524 4.363116 5.654929 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399414 4.108216 2.353794 4.133793 4.587290 21 C 5.942309 3.574217 5.813403 4.189621 1.340555 22 C 1.715645 6.006156 10.146346 5.111540 5.867037 23 C 7.497147 3.587561 1.341007 4.989479 4.890146 24 C 3.981740 7.621473 11.115299 5.148689 6.605119 25 C 7.097840 5.186428 6.301245 4.033398 2.089188 26 C 4.705954 8.723688 12.422354 6.530452 7.787391 27 C 4.968838 8.019911 11.038841 4.835141 6.607238 28 C 6.079920 9.991671 13.521006 7.446025 8.792812 29 C 6.287146 9.380924 12.255651 6.006909 7.762696 30 C 6.759631 10.287490 13.446229 7.222115 8.782573 31 C 8.190714 11.680289 14.706794 8.450442 10.020647 32 H 2.775464 2.361879 6.079357 3.304361 4.075889 33 H 3.335187 3.903875 7.419371 2.568208 2.075247 34 H 3.345030 2.316635 6.387174 3.352672 2.059612 35 H 4.387733 4.968387 6.946089 2.533525 5.201977 36 H 4.787807 3.928086 5.468433 3.115234 5.151568 37 H 3.827753 4.632076 7.092942 3.849694 5.928580 38 H 5.213106 4.584048 6.351270 0.972456 2.489184 39 H 6.457841 4.491645 4.493392 2.328317 3.849137 40 H 6.948558 2.570483 2.608283 5.836133 5.084408 41 H 8.352199 5.191126 2.597541 4.752723 5.393321 42 H 5.821960 3.149631 5.825181 4.845613 2.128084 43 H 2.452568 6.815106 11.105008 6.151118 6.682497 44 H 8.044088 6.188554 6.756353 4.634250 3.130033 45 H 4.439711 8.714488 12.666757 7.041173 8.080204 46 H 4.897771 7.386156 10.110485 3.881186 5.889364 47 H 6.780734 10.858212 14.517655 8.492909 9.729399 48 H 7.108155 9.844283 12.366007 6.147188 8.023677 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695647 12.765259 0.000000 10 C 3.202962 2.981008 4.423997 10.333085 0.000000 11 C 2.491290 4.471487 5.864492 10.045718 1.558402 12 C 3.549773 2.430094 3.603318 10.350768 1.548989 13 C 4.651895 3.361871 4.203074 11.779295 1.536036 14 C 3.034385 5.406960 6.926058 10.127370 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509288 4.204502 4.387975 12.884822 2.574380 17 C 5.475414 3.645474 4.511196 12.166808 2.548321 18 C 1.379249 6.026477 7.801387 6.864871 4.410785 19 C 6.842165 5.098888 4.858597 14.183304 3.864265 20 C 6.814938 4.635703 4.969166 13.523121 3.842576 21 C 6.047944 2.199929 1.323503 12.298069 3.533844 22 C 2.314101 6.502048 7.984031 7.766368 4.791467 23 C 7.380462 5.253571 5.111378 14.448955 4.328487 24 C 2.458086 6.737573 8.668015 5.389378 5.515268 25 C 6.440146 1.321899 1.355336 11.800366 4.085011 26 C 3.735946 7.973103 9.819439 4.831778 6.818209 27 C 2.840971 6.460149 8.564277 4.832479 5.545671 28 C 4.873687 8.819390 10.745502 3.509287 7.911232 29 C 4.223585 7.473522 9.607400 3.509909 6.839726 30 C 5.069438 8.597609 10.649732 2.595194 7.921461 31 C 6.470617 9.728366 11.796131 1.159968 9.242883 32 H 3.327891 4.961265 5.978548 10.939911 2.140846 33 H 2.962042 2.720160 4.199039 9.365038 2.164534 34 H 3.988913 3.304957 3.917118 10.994544 2.197698 35 H 2.807879 5.334177 7.110243 9.346136 2.829651 36 H 4.068375 5.512145 6.830545 11.090788 2.771192 37 H 3.275118 6.411628 7.883620 10.194372 3.500348 38 H 3.768757 1.993184 4.083146 9.650556 1.934901 39 H 5.246342 3.541896 4.828563 11.462972 2.713067 40 H 7.577762 5.921299 5.385471 15.026326 4.725859 41 H 7.554436 5.219721 5.571419 13.929297 4.711315 42 H 6.373586 3.227732 2.152703 12.893993 3.924773 43 H 3.356631 7.350133 8.731330 7.731060 5.807648 44 H 7.161662 2.101098 2.150310 11.999260 4.923987 45 H 4.090986 8.430050 10.129753 5.633764 7.125692 46 H 2.471800 5.645064 7.815742 5.650269 4.742713 47 H 5.836442 9.800496 11.667129 3.491821 8.899262 48 H 4.856001 7.557813 9.746034 3.492575 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900032 3.870701 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839502 4.492046 17 C 3.566391 3.638963 1.394844 3.627521 4.912190 18 C 3.672706 4.410200 5.889778 4.293174 2.217646 19 C 4.448053 4.387811 2.448925 4.862398 5.831681 20 C 4.744008 4.798509 2.438489 4.688915 6.168098 21 C 4.829584 2.528447 3.456219 6.032824 5.413417 22 C 3.915481 4.550166 6.181603 4.770556 2.436343 23 C 5.075360 5.073683 2.792551 5.194211 6.529097 24 C 4.940782 5.521587 7.020511 5.352434 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159970 6.701218 8.326045 6.588347 4.722527 27 C 5.225226 5.707750 7.007955 5.441418 4.126029 28 C 7.353704 7.814542 9.423608 7.673755 5.972422 29 C 6.586586 6.977935 8.276330 6.709259 5.510737 30 C 7.537883 7.935850 9.402859 7.727176 6.302619 31 C 8.918588 9.259380 10.704543 9.041169 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183620 2.624189 34 H 2.746185 1.089004 2.863493 4.224628 3.071147 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780127 3.754698 39 H 3.753462 3.880686 2.130287 3.631864 4.938105 40 H 5.161220 5.067867 3.424289 5.643451 6.474512 41 H 5.624892 5.706661 3.422489 5.391190 7.023711 42 H 4.987568 2.864246 3.752455 6.271976 5.568179 43 H 4.950375 5.420835 7.181153 5.813844 3.495998 44 H 6.467615 4.458131 4.880596 7.254553 7.021235 45 H 6.338666 6.919320 8.607026 6.861719 4.846106 46 H 4.581858 5.060370 6.146633 4.726547 3.725680 47 H 8.289190 8.740451 10.415007 8.629773 6.866141 48 H 7.053638 7.377314 8.512012 7.063667 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510819 4.147657 6.837627 4.230602 4.780750 22 C 6.655100 7.280239 1.367515 8.010441 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769318 1.475714 9.253534 9.142173 25 C 4.683045 4.173636 7.310930 5.294672 4.836383 26 C 9.123627 9.133871 2.510060 10.488929 10.501125 27 C 8.072776 7.528451 2.483907 9.379327 8.906633 28 C 10.312730 10.122478 3.780504 11.670747 11.502620 29 C 9.391450 8.693899 3.763537 10.679795 10.060448 30 C 10.434106 9.927458 4.269713 11.758905 11.304753 31 C 11.781782 11.146803 5.704915 13.091574 12.513645 32 H 2.751930 3.850041 4.310123 3.981664 4.820211 33 H 4.138132 4.472478 3.618177 5.461287 5.724491 34 H 2.923809 4.160705 4.696623 4.203031 5.158412 35 H 4.565800 3.833889 4.109526 5.587747 4.990373 36 H 3.377841 3.005265 5.356389 4.164642 3.854493 37 H 4.558883 4.630798 4.321850 5.527153 5.584716 38 H 3.997522 2.873332 4.912440 5.045682 4.187602 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411909 4.634000 7.088814 4.058811 5.147542 43 H 7.572320 8.317319 2.212292 8.917385 9.574536 44 H 5.567533 4.712709 8.037166 6.062605 5.266651 45 H 9.261743 9.535067 2.740360 10.627622 10.875139 46 H 7.295583 6.557479 2.672964 8.559992 7.927325 47 H 11.252231 11.157566 4.654903 12.617894 12.535421 48 H 9.716664 8.764535 4.630725 10.951179 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886639 0.000000 23 C 4.793608 8.843799 0.000000 24 C 7.841136 2.537992 9.783001 0.000000 25 C 2.091132 7.715570 5.337631 8.014529 0.000000 26 C 8.966759 3.031835 11.090278 1.400496 9.217661 27 C 7.909633 3.763451 9.720915 1.400251 7.721168 28 C 9.996870 4.411925 12.188689 2.421671 10.036254 29 C 9.057117 4.946481 10.951188 2.421943 8.676023 30 C 10.038549 5.208140 12.127064 2.794185 9.791624 31 C 11.270366 6.619392 13.398729 4.229411 10.871959 32 H 4.832632 4.221261 4.845961 5.693920 5.970423 33 H 3.239210 3.841000 6.110761 4.615217 3.884416 34 H 2.644660 4.517358 5.147152 5.954858 4.136157 35 H 6.343083 4.880190 5.736290 4.917814 6.513311 36 H 6.020103 5.791846 4.338274 6.412947 6.495573 37 H 6.910558 4.657279 5.956006 5.393510 7.551894 38 H 3.705130 5.655953 5.087988 5.587574 3.185208 39 H 4.597532 7.261056 3.369265 7.389152 4.185248 40 H 4.720477 8.515662 2.161347 9.973190 6.024612 41 H 5.585730 9.420157 2.144185 9.811626 5.310987 42 H 1.080328 6.933990 4.875602 8.211506 3.150494 43 H 7.625583 1.079879 9.813998 2.942749 8.520088 44 H 3.135364 8.552937 5.900872 8.604925 1.080400 45 H 9.182730 2.744872 11.344055 2.162148 9.658405 46 H 7.219858 4.025229 8.806453 2.146489 6.912308 47 H 10.897092 5.075222 13.184313 3.404368 10.998834 48 H 9.324387 5.884767 11.092363 3.404938 8.705281 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804001 6.148841 8.073790 7.527304 8.390852 33 H 5.755595 4.825356 6.829835 6.063753 6.962673 34 H 7.021107 6.359774 8.228146 7.669722 8.514582 35 H 6.211704 4.761104 7.162904 5.941630 7.047792 36 H 7.669615 6.422086 8.738463 7.660675 8.735788 37 H 6.492766 5.654271 7.607099 6.900905 7.786335 38 H 6.947053 5.176098 7.788359 6.252168 7.487614 39 H 8.782181 6.970313 9.663047 8.043108 9.335718 40 H 11.150586 10.206539 12.381131 11.534257 12.557968 41 H 11.193360 9.448706 12.122121 10.523920 11.818888 42 H 9.268807 8.446079 10.381155 9.651223 10.555577 43 H 2.929759 4.299339 4.258232 5.300093 5.283159 44 H 9.811773 8.161048 10.523067 8.996761 10.151567 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276948 3.312130 0.000000 34 H 9.878822 2.593863 1.778320 0.000000 35 H 8.297142 3.058463 4.282397 4.730456 0.000000 36 H 10.023440 2.492838 4.743555 4.531047 1.775913 37 H 9.105250 2.474573 4.897821 4.856648 1.774434 38 H 8.654483 4.034882 2.571811 3.478963 3.480639 39 H 10.486107 4.305565 4.508528 4.617700 3.518807 40 H 13.917342 4.512080 6.141394 4.678336 6.463622 41 H 12.964238 5.796009 6.571735 6.158339 5.545977 42 H 11.835663 4.756165 3.632461 2.540782 6.741889 43 H 6.623128 5.156666 4.671499 5.291642 5.938292 44 H 11.136694 6.907493 4.774630 5.187816 7.120297 45 H 4.583694 6.828583 6.010809 7.074289 6.644130 46 H 4.597579 5.588917 4.280112 5.824713 3.959206 47 H 2.675652 8.947832 7.744636 9.086319 8.163085 48 H 2.675797 8.059335 6.514330 8.172754 6.186839 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149879 4.689414 2.394781 0.000000 40 H 4.973074 6.181353 6.023022 4.948314 0.000000 41 H 4.518760 6.285520 4.734763 2.494156 4.297952 42 H 6.246234 7.042837 4.522378 5.255236 4.317000 43 H 6.830493 5.623951 6.644436 8.318930 9.355299 44 H 7.183229 8.308081 3.709121 4.560062 6.823421 45 H 7.949779 6.655587 7.499301 9.293990 11.201528 46 H 5.630168 5.099381 4.217368 5.943333 9.439496 47 H 9.706565 8.493226 8.834711 10.723940 13.291034 48 H 7.930862 7.348459 6.307357 8.008318 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043187 0.000000 43 H 10.463366 7.604958 0.000000 44 H 5.541744 4.166382 9.360437 0.000000 45 H 11.636930 9.362845 2.295622 10.334226 0.000000 46 H 8.425467 7.825546 4.765757 7.322165 4.294797 47 H 13.175193 11.234785 4.715177 11.495871 2.455002 48 H 10.459455 10.012106 6.316020 8.902792 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627302 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0274467990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853266817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 3028. 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 3.55D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000486 -0.000003412 -0.000002281 2 9 0.000000360 -0.000002198 -0.000000475 3 9 -0.000000375 0.000001937 0.000000400 4 8 -0.000000273 0.000001620 0.000000523 5 7 0.000000310 -0.000000799 0.000003127 6 7 0.000000097 -0.000000358 -0.000001532 7 7 -0.000000069 0.000000419 0.000004153 8 7 0.000000192 -0.000000584 0.000005449 9 7 -0.000000159 0.000001947 -0.000000565 10 6 -0.000000068 0.000000150 0.000000267 11 6 0.000000079 -0.000000343 -0.000001682 12 6 0.000000172 -0.000001187 0.000001448 13 6 -0.000000131 0.000000619 0.000000216 14 6 -0.000000253 0.000001116 -0.000002967 15 6 0.000000070 -0.000001257 -0.000001775 16 6 0.000000185 -0.000000569 0.000000022 17 6 -0.000000391 0.000002304 0.000000537 18 6 0.000000365 -0.000001454 -0.000001721 19 6 -0.000000003 -0.000000163 -0.000000000 20 6 -0.000000435 0.000002794 0.000000604 21 6 0.000000458 -0.000001761 0.000003993 22 6 0.000000511 -0.000003135 -0.000002201 23 6 -0.000000209 0.000001530 0.000000352 24 6 -0.000000018 -0.000000792 -0.000001530 25 6 -0.000000009 0.000000561 0.000005410 26 6 0.000000216 -0.000001729 -0.000001968 27 6 -0.000000129 0.000000858 -0.000000696 28 6 0.000000221 -0.000001001 -0.000001846 29 6 -0.000000193 0.000001602 -0.000000460 30 6 0.000000052 0.000000648 -0.000001020 31 6 -0.000000688 0.000001190 -0.000000519 32 1 0.000000178 -0.000001346 -0.000002129 33 1 0.000000257 -0.000001463 0.000001556 34 1 0.000000466 -0.000002499 0.000001037 35 1 -0.000000406 0.000002113 -0.000002658 36 1 -0.000000363 0.000001697 -0.000002981 37 1 -0.000000203 0.000000682 -0.000004314 38 1 -0.000000241 0.000001785 0.000001854 39 1 -0.000000551 0.000003284 0.000000758 40 1 0.000000187 -0.000001140 -0.000000203 41 1 -0.000000677 0.000004090 0.000000898 42 1 0.000000531 -0.000002789 0.000003686 43 1 0.000000679 -0.000004248 -0.000002209 44 1 -0.000000146 0.000001592 0.000006363 45 1 0.000000468 -0.000003018 -0.000002521 46 1 -0.000000276 0.000001650 -0.000000414 47 1 0.000000228 -0.000001815 -0.000002066 48 1 -0.000000500 0.000002872 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000067 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -5.73D-11 DEPred=-3.40D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.69869444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52270 0.47730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 R36 2.61723 0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 -0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90718 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 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3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13373 -0.00000 -0.00000 0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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=-1.881764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702626 2.596034 2 9 0 -3.549735 -0.996911 1.767337 3 9 0 -6.992072 -0.956250 -1.398013 4 8 0 -0.814858 0.235586 -1.266435 5 7 0 -2.117990 2.018925 0.700389 6 7 0 1.555444 -1.053178 0.250012 7 7 0 -1.848161 2.725550 -0.421959 8 7 0 -3.657551 3.572042 0.623946 9 7 0 8.632060 0.992278 -1.669879 10 6 0 -1.513918 -0.222741 -0.135141 11 6 0 -0.878890 -1.581461 0.288221 12 6 0 -1.366033 0.817234 1.003256 13 6 0 -2.998720 -0.432978 -0.467659 14 6 0 -0.818772 -2.562063 -0.887471 15 6 0 0.489168 -1.409251 0.897571 16 6 0 -3.943087 -0.804517 0.487840 17 6 0 -3.470896 -0.248779 -1.767164 18 6 0 2.658562 -0.984793 1.075109 19 6 0 -5.286272 -0.986583 0.208995 20 6 0 -4.810135 -0.420923 -2.100099 21 6 0 -3.202408 2.529642 1.300633 22 6 0 2.416984 -1.301270 2.383382 23 6 0 -5.695606 -0.786913 -1.100019 24 6 0 3.953518 -0.574078 0.498798 25 6 0 -2.798455 3.644440 -0.421831 26 6 0 5.151770 -0.726405 1.207582 27 6 0 3.989653 -0.016918 -0.785324 28 6 0 6.357033 -0.323192 0.655822 29 6 0 5.189557 0.387795 -1.348583 30 6 0 6.378881 0.237078 -0.626862 31 6 0 7.624963 0.654466 -1.203871 32 1 0 -1.530683 -1.998291 1.060837 33 1 0 -0.311715 1.081044 1.105852 34 1 0 -1.733446 0.429182 1.952125 35 1 0 -0.159701 -2.178730 -1.667174 36 1 0 -1.814756 -2.714496 -1.309942 37 1 0 -0.436474 -3.527469 -0.547837 38 1 0 -1.011851 1.182582 -1.366741 39 1 0 -2.757876 0.030817 -2.532850 40 1 0 -5.983273 -1.271808 0.986496 41 1 0 -5.164117 -0.275505 -3.113352 42 1 0 -3.611540 2.120431 2.212918 43 1 0 3.101847 -1.308135 3.218280 44 1 0 -2.866352 4.390495 -1.200327 45 1 0 5.152444 -1.174310 2.195023 46 1 0 3.063224 0.096846 -1.335502 47 1 0 7.280182 -0.445904 1.210550 48 1 0 5.209097 0.820862 -2.342199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073555 3.504789 6.083719 2.957507 0.000000 6 N 2.560131 5.326190 8.705482 3.094973 4.809863 7 N 5.960946 4.641669 6.400637 2.825027 1.353436 8 N 7.158814 4.711083 5.976017 4.773509 2.188211 9 N 9.348240 12.812785 15.747513 9.485758 11.056027 10 C 3.851196 2.891940 5.669484 1.406618 2.467403 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662995 2.939983 6.368960 2.406991 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855145 14 C 3.920974 4.117750 6.399135 2.823202 5.019435 15 C 1.745161 4.152018 7.838614 3.014779 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250863 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246782 9.962524 4.363117 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399414 4.108216 2.353794 4.133793 4.587291 21 C 5.942314 3.574217 5.813406 4.189621 1.340555 22 C 1.715645 6.006154 10.146345 5.111544 5.867039 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981740 7.621469 11.115299 5.148689 6.605112 25 C 7.097847 5.186426 6.301246 4.033398 2.089188 26 C 4.705954 8.723686 12.422353 6.530455 7.787394 27 C 4.968837 8.019903 11.038841 4.835137 6.607216 28 C 6.079920 9.991668 13.521006 7.446027 8.792810 29 C 6.287145 9.380916 12.255651 6.006905 7.762674 30 C 6.759630 10.287484 13.446229 7.222114 8.782561 31 C 8.190713 11.680283 14.706794 8.450441 10.020633 32 H 2.775463 2.361880 6.079355 3.304361 4.075890 33 H 3.335194 3.903874 7.419371 2.568208 2.075247 34 H 3.345034 2.316634 6.387174 3.352672 2.059612 35 H 4.387731 4.968390 6.946092 2.533524 5.201977 36 H 4.787804 3.928091 5.468435 3.115232 5.151568 37 H 3.827748 4.632079 7.092942 3.849693 5.928580 38 H 5.213112 4.584048 6.351269 0.972456 2.489184 39 H 6.457842 4.491645 4.493392 2.328317 3.849138 40 H 6.948556 2.570483 2.608283 5.836133 5.084407 41 H 8.352199 5.191126 2.597541 4.752723 5.393322 42 H 5.821964 3.149632 5.825185 4.845613 2.128084 43 H 2.452568 6.815103 11.105007 6.151123 6.682500 44 H 8.044095 6.188553 6.756354 4.634250 3.130033 45 H 4.439711 8.714488 12.666756 7.041177 8.080216 46 H 4.897769 7.386146 10.110484 3.881177 5.889331 47 H 6.780734 10.858211 14.517655 8.492912 9.729403 48 H 7.108154 9.844274 12.366007 6.147182 8.023646 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695633 12.765240 0.000000 10 C 3.202960 2.981007 4.423998 10.333081 0.000000 11 C 2.491290 4.471486 5.864492 10.045718 1.558402 12 C 3.549768 2.430094 3.603318 10.350756 1.548989 13 C 4.651894 3.361871 4.203076 11.779293 1.536036 14 C 3.034387 5.406959 6.926060 10.127375 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509287 4.204501 4.387975 12.884818 2.574380 17 C 5.475414 3.645474 4.511199 12.166808 2.548321 18 C 1.379249 6.026476 7.801384 6.864870 4.410784 19 C 6.842164 5.098887 4.858599 14.183301 3.864265 20 C 6.814938 4.635703 4.969170 13.523122 3.842576 21 C 6.047939 2.199929 1.323503 12.298051 3.533844 22 C 2.314101 6.502052 7.984032 7.766367 4.791468 23 C 7.380462 5.253570 5.111381 14.448954 4.328487 24 C 2.458086 6.737567 8.668007 5.389377 5.515267 25 C 6.440142 1.321899 1.355336 11.800350 4.085011 26 C 3.735945 7.973108 9.819442 4.831777 6.818210 27 C 2.840973 6.460127 8.564252 4.832479 5.545665 28 C 4.873686 8.819391 10.745500 3.509286 7.911231 29 C 4.223586 7.473500 9.607373 3.509909 6.839720 30 C 5.069438 8.597598 10.649717 2.595193 7.921457 31 C 6.470616 9.728353 11.796114 1.159968 9.242879 32 H 3.327891 4.961265 5.978550 10.939911 2.140846 33 H 2.962035 2.720160 4.199039 9.365024 2.164534 34 H 3.988907 3.304957 3.917118 10.994531 2.197698 35 H 2.807881 5.334175 7.110244 9.346142 2.829651 36 H 4.068376 5.512144 6.830548 11.090793 2.771192 37 H 3.275121 6.411627 7.883621 10.194381 3.500348 38 H 3.768756 1.993183 4.083146 9.650551 1.934901 39 H 5.246342 3.541897 4.828566 11.462974 2.713067 40 H 7.577761 5.921298 5.385472 15.026322 4.725859 41 H 7.554436 5.219722 5.571423 13.929300 4.711315 42 H 6.373580 3.227732 2.152703 12.893975 3.924774 43 H 3.356631 7.350138 8.731332 7.731058 5.807649 44 H 7.161658 2.101098 2.150310 11.999243 4.923987 45 H 4.090983 8.430064 10.129766 5.633764 7.125695 46 H 2.471803 5.645029 7.815706 5.650269 4.742703 47 H 5.836440 9.800503 11.667134 3.491820 8.899263 48 H 4.856003 7.557781 9.745997 3.492574 7.152562 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088193 1.393861 3.839504 4.492045 17 C 3.566391 3.638964 1.394844 3.627521 4.912190 18 C 3.672706 4.410196 5.889777 4.293175 2.217646 19 C 4.448053 4.387811 2.448925 4.862400 5.831680 20 C 4.744008 4.798509 2.438489 4.688915 6.168098 21 C 4.829584 2.528447 3.456221 6.032826 5.413416 22 C 3.915481 4.550168 6.181603 4.770554 2.436343 23 C 5.075359 5.073683 2.792551 5.194213 6.529096 24 C 4.940782 5.521580 7.020510 5.352436 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159968 6.701219 8.326045 6.588343 4.722526 27 C 5.225228 5.707732 7.007951 5.441429 4.126030 28 C 7.353703 7.814540 9.423608 7.673752 5.972421 29 C 6.586588 6.977917 8.276326 6.709270 5.510738 30 C 7.537884 7.935840 9.402857 7.727180 6.302619 31 C 8.918588 9.259369 10.704540 9.041174 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746185 1.089004 2.863493 4.224628 3.071145 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780126 3.754700 39 H 3.753461 3.880687 2.130287 3.631863 4.938105 40 H 5.161221 5.067867 3.424289 5.643454 6.474510 41 H 5.624891 5.706662 3.422489 5.391190 7.023711 42 H 4.987569 2.864246 3.752458 6.271979 5.568177 43 H 4.950375 5.420837 7.181153 5.813843 3.495998 44 H 6.467615 4.458131 4.880596 7.254553 7.021236 45 H 6.338663 6.919328 8.607028 6.861708 4.846103 46 H 4.581861 5.060343 6.146628 4.726566 3.725682 47 H 8.289188 8.740454 10.415008 8.629767 6.866139 48 H 7.053641 7.377291 8.512008 7.063683 6.143879 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796358 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510820 4.147660 6.837623 4.230604 4.780754 22 C 6.655099 7.280240 1.367515 8.010440 8.550314 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899974 7.769319 1.475714 9.253532 9.142173 25 C 4.683044 4.173638 7.310927 5.294672 4.836385 26 C 9.123627 9.133872 2.510060 10.488928 10.501126 27 C 8.072771 7.528450 2.483907 9.379324 8.906634 28 C 10.312728 10.122479 3.780503 11.670746 11.502621 29 C 9.391445 8.693899 3.763537 10.679792 10.060449 30 C 10.434102 9.927459 4.269712 11.758903 11.304754 31 C 11.781778 11.146804 5.704915 13.091571 12.513647 32 H 2.751929 3.850039 4.310123 3.981663 4.820208 33 H 4.138132 4.472479 3.618173 5.461287 5.724492 34 H 2.923808 4.160705 4.696618 4.203031 5.158412 35 H 4.565803 3.833891 4.109527 5.587751 4.990375 36 H 3.377844 3.005264 5.356390 4.164646 3.854493 37 H 4.558885 4.630797 4.321852 5.527155 5.584716 38 H 3.997522 2.873331 4.912441 5.045681 4.187601 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411911 4.634003 7.088808 4.058814 5.147546 43 H 7.572319 8.317321 2.212292 8.917384 9.574537 44 H 5.567533 4.712711 8.037164 6.062605 5.266653 45 H 9.261744 9.535068 2.740360 10.627622 10.875139 46 H 7.295576 6.557478 2.672964 8.559987 7.927325 47 H 11.252230 11.157568 4.654903 12.617893 12.535422 48 H 9.716658 8.764535 4.630724 10.951175 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886639 0.000000 23 C 4.793611 8.843798 0.000000 24 C 7.841128 2.537991 9.783001 0.000000 25 C 2.091132 7.715573 5.337632 8.014523 0.000000 26 C 8.966761 3.031836 11.090278 1.400496 9.217666 27 C 7.909610 3.763449 9.720914 1.400251 7.721145 28 C 9.996867 4.411926 12.188688 2.421670 10.036254 29 C 9.057092 4.946480 10.951187 2.421943 8.675998 30 C 10.038534 5.208139 12.127063 2.794185 9.791611 31 C 11.270350 6.619390 13.398728 4.229410 10.871944 32 H 4.832633 4.221260 4.845959 5.693920 5.970424 33 H 3.239210 3.841003 6.110762 4.615209 3.884416 34 H 2.644659 4.517358 5.147152 5.954851 4.136157 35 H 6.343084 4.880189 5.736293 4.917816 6.513310 36 H 6.020105 5.791845 4.338276 6.412948 6.495573 37 H 6.910559 4.657277 5.956007 5.393514 7.551894 38 H 3.705131 5.655958 5.087987 5.587574 3.185208 39 H 4.597535 7.261058 3.369265 7.389154 4.185250 40 H 4.720478 8.515660 2.161347 9.973188 6.024611 41 H 5.585734 9.420158 2.144185 9.811628 5.310990 42 H 1.080328 6.933989 4.875606 8.211497 3.150494 43 H 7.625584 1.079879 9.813998 2.942748 8.520092 44 H 3.135364 8.552941 5.900873 8.604919 1.080400 45 H 9.182741 2.744875 11.344054 2.162148 9.658419 46 H 7.219824 4.025227 8.806452 2.146490 6.912272 47 H 10.897095 5.075223 13.184313 3.404368 10.998841 48 H 9.324353 5.884765 11.092362 3.404938 8.705245 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804000 6.148842 8.073789 7.527306 8.390852 33 H 5.755597 4.825333 6.829833 6.063731 6.962661 34 H 7.021107 6.359757 8.228143 7.669704 8.514572 35 H 6.211699 4.761117 7.162902 5.941642 7.047796 36 H 7.669610 6.422096 8.738461 7.660685 8.735792 37 H 6.492760 5.654288 7.607097 6.900921 7.786342 38 H 6.947058 5.176089 7.788362 6.252158 7.487611 39 H 8.782183 6.970314 9.663049 8.043110 9.335719 40 H 11.150584 10.206534 12.381129 11.534253 12.557965 41 H 11.193361 9.448709 12.122123 10.523923 11.818891 42 H 9.268807 8.446056 10.381151 9.651198 10.555561 43 H 2.929761 4.299336 4.258233 5.300089 5.283157 44 H 9.811778 8.161025 10.523069 8.996736 10.151555 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276935 3.312131 0.000000 34 H 9.878810 2.593864 1.778320 0.000000 35 H 8.297147 3.058463 4.282395 4.730455 0.000000 36 H 10.023445 2.492838 4.743555 4.531049 1.775913 37 H 9.105258 2.474573 4.897820 4.856649 1.774434 38 H 8.654478 4.034882 2.571812 3.478963 3.480638 39 H 10.486108 4.305562 4.508529 4.617700 3.518807 40 H 13.917338 4.512079 6.141394 4.678336 6.463626 41 H 12.964241 5.796006 6.571736 6.158340 5.545978 42 H 11.835645 4.756167 3.632460 2.540782 6.741891 43 H 6.623126 5.156666 4.671502 5.291642 5.938290 44 H 11.136679 6.907493 4.774631 5.187816 7.120297 45 H 4.583694 6.828580 6.010819 7.074296 6.644119 46 H 4.597578 5.588920 4.280078 5.824688 3.959230 47 H 2.675652 8.947831 7.744639 9.086320 8.163079 48 H 2.675797 8.059337 6.514301 8.172731 6.186858 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149876 4.689412 2.394781 0.000000 40 H 4.973078 6.181356 6.023021 4.948314 0.000000 41 H 4.518759 6.285519 4.734763 2.494156 4.297952 42 H 6.246238 7.042839 4.522378 5.255240 4.317002 43 H 6.830492 5.623948 6.644441 8.318933 9.355296 44 H 7.183228 8.308081 3.709120 4.560064 6.823420 45 H 7.949769 6.655572 7.499309 9.293991 11.201527 46 H 5.630185 5.099408 4.217350 5.943333 9.439491 47 H 9.706559 8.493218 8.834717 10.723942 13.291033 48 H 7.930878 7.348482 6.307341 8.008319 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043191 0.000000 43 H 10.463367 7.604957 0.000000 44 H 5.541746 4.166382 9.360442 0.000000 45 H 11.636930 9.362855 2.295629 10.334242 0.000000 46 H 8.425470 7.825514 4.765752 7.322129 4.294797 47 H 13.175195 11.234787 4.715179 11.495880 2.455002 48 H 10.459458 10.012073 6.316016 8.902754 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627303 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0276125300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854924129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000575 -0.000003384 -0.000002191 2 9 0.000000392 -0.000002230 -0.000000380 3 9 -0.000000331 0.000001936 0.000000401 4 8 -0.000000291 0.000001651 0.000000560 5 7 0.000000242 -0.000000833 0.000003296 6 7 0.000000020 -0.000000379 -0.000001605 7 7 0.000000029 0.000000644 0.000003891 8 7 0.000000268 -0.000000763 0.000005508 9 7 -0.000000346 0.000001854 -0.000000488 10 6 0.000000004 0.000000168 0.000000093 11 6 0.000000003 -0.000000358 -0.000001711 12 6 0.000000243 -0.000001369 0.000001444 13 6 -0.000000080 0.000000631 0.000000307 14 6 -0.000000250 0.000001133 -0.000002970 15 6 0.000000219 -0.000001216 -0.000001846 16 6 0.000000067 -0.000000562 -0.000000110 17 6 -0.000000428 0.000002326 0.000000489 18 6 0.000000219 -0.000001454 -0.000001686 19 6 -0.000000005 -0.000000176 -0.000000037 20 6 -0.000000461 0.000002795 0.000000629 21 6 0.000000181 -0.000001601 0.000004049 22 6 0.000000471 -0.000003171 -0.000002102 23 6 -0.000000219 0.000001514 0.000000398 24 6 0.000000075 -0.000000782 -0.000001498 25 6 0.000000019 0.000000562 0.000005438 26 6 0.000000238 -0.000001629 -0.000001890 27 6 -0.000000176 0.000000771 -0.000000781 28 6 0.000000136 -0.000001000 -0.000001593 29 6 -0.000000310 0.000001505 -0.000000614 30 6 -0.000000163 0.000000565 -0.000000936 31 6 -0.000000096 0.000001413 -0.000000785 32 1 0.000000171 -0.000001359 -0.000002106 33 1 0.000000284 -0.000001432 0.000001554 34 1 0.000000447 -0.000002496 0.000001075 35 1 -0.000000416 0.000002115 -0.000002643 36 1 -0.000000361 0.000001698 -0.000002977 37 1 -0.000000204 0.000000682 -0.000004309 38 1 -0.000000228 0.000001732 0.000001872 39 1 -0.000000534 0.000003306 0.000000769 40 1 0.000000204 -0.000001152 -0.000000214 41 1 -0.000000675 0.000004102 0.000000896 42 1 0.000000572 -0.000002793 0.000003618 43 1 0.000000655 -0.000004251 -0.000002239 44 1 -0.000000128 0.000001567 0.000006394 45 1 0.000000453 -0.000002889 -0.000002496 46 1 -0.000000268 0.000001545 -0.000000454 47 1 0.000000253 -0.000001702 -0.000002017 48 1 -0.000000470 0.000002765 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001752 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 0.000000112 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.50D-11 DEPred=-1.88D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.71486117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31836 0.68164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.820535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702623 2.596034 2 9 0 -3.549737 -0.996918 1.767335 3 9 0 -6.992070 -0.956250 -1.398019 4 8 0 -0.814857 0.235590 -1.266431 5 7 0 -2.117993 2.018925 0.700394 6 7 0 1.555445 -1.053177 0.250012 7 7 0 -1.848162 2.725553 -0.421951 8 7 0 -3.657557 3.572040 0.623950 9 7 0 8.632062 0.992269 -1.669884 10 6 0 -1.513918 -0.222739 -0.135139 11 6 0 -0.878889 -1.581459 0.288221 12 6 0 -1.366036 0.817234 1.003261 13 6 0 -2.998720 -0.432977 -0.467660 14 6 0 -0.818771 -2.562060 -0.887472 15 6 0 0.489169 -1.409249 0.897571 16 6 0 -3.943087 -0.804520 0.487838 17 6 0 -3.470895 -0.248774 -1.767164 18 6 0 2.658563 -0.984791 1.075108 19 6 0 -5.286272 -0.986587 0.208991 20 6 0 -4.810133 -0.420919 -2.100101 21 6 0 -3.202413 2.529639 1.300637 22 6 0 2.416984 -1.301268 2.383382 23 6 0 -5.695605 -0.786913 -1.100023 24 6 0 3.953518 -0.574078 0.498797 25 6 0 -2.798457 3.644441 -0.421823 26 6 0 5.151770 -0.726392 1.207587 27 6 0 3.989656 -0.016933 -0.785332 28 6 0 6.357033 -0.323182 0.655825 29 6 0 5.189560 0.387778 -1.348591 30 6 0 6.378882 0.237073 -0.626866 31 6 0 7.624965 0.654459 -1.203875 32 1 0 -1.530682 -1.998291 1.060836 33 1 0 -0.311718 1.081044 1.105858 34 1 0 -1.733450 0.429179 1.952128 35 1 0 -0.159701 -2.178725 -1.667175 36 1 0 -1.814755 -2.714493 -1.309943 37 1 0 -0.436472 -3.527466 -0.547840 38 1 0 -1.011850 1.182588 -1.366735 39 1 0 -2.757875 0.030825 -2.532849 40 1 0 -5.983273 -1.271815 0.986490 41 1 0 -5.164115 -0.275497 -3.113354 42 1 0 -3.611548 2.120424 2.212920 43 1 0 3.101847 -1.308133 3.218280 44 1 0 -2.866353 4.390498 -1.200318 45 1 0 5.152442 -1.174285 2.195033 46 1 0 3.063228 0.096821 -1.335514 47 1 0 7.280181 -0.445883 1.210558 48 1 0 5.209101 0.820833 -2.342213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073553 3.504791 6.083719 2.957507 0.000000 6 N 2.560131 5.326191 8.705482 3.094973 4.809865 7 N 5.960942 4.641672 6.400639 2.825027 1.353436 8 N 7.158812 4.711086 5.976015 4.773508 2.188211 9 N 9.348241 12.812789 15.747512 9.485759 11.056035 10 C 3.851195 2.891940 5.669484 1.406618 2.467403 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662992 2.939984 6.368960 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920975 4.117747 6.399133 2.823203 5.019435 15 C 1.745161 4.152019 7.838614 3.014778 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368679 17 C 6.250863 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246784 9.962524 4.363116 5.654928 19 C 6.542096 2.333259 2.343746 4.864580 4.394608 20 C 7.399414 4.108216 2.353794 4.133793 4.587291 21 C 5.942313 3.574219 5.813404 4.189620 1.340555 22 C 1.715645 6.006155 10.146346 5.111542 5.867039 23 C 7.497147 3.587561 1.341007 4.989479 4.890147 24 C 3.981740 7.621471 11.115299 5.148689 6.605116 25 C 7.097843 5.186429 6.301247 4.033397 2.089188 26 C 4.705954 8.723687 12.422354 6.530453 7.787391 27 C 4.968838 8.019908 11.038841 4.835139 6.607229 28 C 6.079920 9.991669 13.521006 7.446026 8.792810 29 C 6.287145 9.380921 12.255650 6.006907 7.762687 30 C 6.759631 10.287487 13.446229 7.222114 8.782568 31 C 8.190713 11.680286 14.706794 8.450441 10.020640 32 H 2.775464 2.361878 6.079356 3.304361 4.075890 33 H 3.335190 3.903875 7.419371 2.568208 2.075247 34 H 3.345033 2.316635 6.387174 3.352672 2.059612 35 H 4.387732 4.968387 6.946089 2.533525 5.201977 36 H 4.787805 3.928086 5.468433 3.115234 5.151568 37 H 3.827750 4.632075 7.092941 3.849694 5.928580 38 H 5.213108 4.584049 6.351271 0.972456 2.489184 39 H 6.457842 4.491645 4.493392 2.328317 3.849136 40 H 6.948557 2.570483 2.608283 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752723 5.393321 42 H 5.821964 3.149633 5.825181 4.845612 2.128084 43 H 2.452568 6.815105 11.105008 6.151120 6.682498 44 H 8.044091 6.188556 6.756356 4.634249 3.130034 45 H 4.439711 8.714488 12.666757 7.041175 8.080208 46 H 4.897770 7.386152 10.110484 3.881182 5.889351 47 H 6.780734 10.858211 14.517654 8.492910 9.729399 48 H 7.108155 9.844279 12.366006 6.147185 8.023664 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612382 10.695640 12.765251 0.000000 10 C 3.202961 2.981007 4.423997 10.333083 0.000000 11 C 2.491290 4.471486 5.864492 10.045718 1.558402 12 C 3.549771 2.430094 3.603318 10.350764 1.548989 13 C 4.651895 3.361872 4.203075 11.779294 1.536036 14 C 3.034387 5.406959 6.926058 10.127372 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509288 4.204503 4.387976 12.884820 2.574380 17 C 5.475414 3.645474 4.511196 12.166808 2.548321 18 C 1.379249 6.026476 7.801386 6.864870 4.410785 19 C 6.842164 5.098890 4.858600 14.183303 3.864265 20 C 6.814938 4.635704 4.969166 13.523121 3.842576 21 C 6.047942 2.199929 1.323503 12.298061 3.533843 22 C 2.314101 6.502049 7.984032 7.766368 4.791468 23 C 7.380462 5.253572 5.111379 14.448954 4.328487 24 C 2.458086 6.737569 8.668011 5.389378 5.515268 25 C 6.440144 1.321899 1.355336 11.800358 4.085010 26 C 3.735945 7.973103 9.819439 4.831777 6.818209 27 C 2.840972 6.460139 8.564267 4.832479 5.545668 28 C 4.873687 8.819388 10.745500 3.509287 7.911231 29 C 4.223585 7.473512 9.607389 3.509909 6.839723 30 C 5.069438 8.597603 10.649725 2.595193 7.921459 31 C 6.470616 9.728359 11.796123 1.159968 9.242881 32 H 3.327891 4.961265 5.978549 10.939911 2.140846 33 H 2.962039 2.720159 4.199039 9.365033 2.164534 34 H 3.988911 3.304957 3.917118 10.994539 2.197698 35 H 2.807881 5.334176 7.110243 9.346139 2.829651 36 H 4.068376 5.512145 6.830546 11.090790 2.771192 37 H 3.275120 6.411627 7.883620 10.194376 3.500348 38 H 3.768756 1.993183 4.083145 9.650552 1.934901 39 H 5.246342 3.541896 4.828562 11.462972 2.713067 40 H 7.577762 5.921301 5.385474 15.026324 4.725859 41 H 7.554436 5.219722 5.571419 13.929298 4.711315 42 H 6.373584 3.227732 2.152703 12.893986 3.924773 43 H 3.356631 7.350135 8.731332 7.731060 5.807649 44 H 7.161659 2.101098 2.150310 11.999250 4.923987 45 H 4.090985 8.430053 10.129757 5.633764 7.125693 46 H 2.471801 5.645050 7.815728 5.650269 4.742709 47 H 5.836441 9.800496 11.667130 3.491820 8.899262 48 H 4.856001 7.557799 9.746019 3.492574 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839502 4.492045 17 C 3.566391 3.638963 1.394844 3.627521 4.912190 18 C 3.672706 4.410199 5.889778 4.293175 2.217646 19 C 4.448053 4.387811 2.448925 4.862398 5.831681 20 C 4.744008 4.798509 2.438489 4.688915 6.168098 21 C 4.829584 2.528447 3.456219 6.032824 5.413417 22 C 3.915481 4.550167 6.181603 4.770555 2.436343 23 C 5.075359 5.073683 2.792551 5.194211 6.529097 24 C 4.940782 5.521584 7.020510 5.352435 3.585841 25 C 5.612392 3.475025 4.082590 6.531205 6.171635 26 C 6.159969 6.701218 8.326045 6.588346 4.722526 27 C 5.225226 5.707743 7.007953 5.441422 4.126029 28 C 7.353704 7.814541 9.423608 7.673754 5.972421 29 C 6.586586 6.977928 8.276328 6.709263 5.510738 30 C 7.537884 7.935846 9.402858 7.727178 6.302619 31 C 8.918588 9.259376 10.704541 9.041171 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746185 1.089004 2.863493 4.224628 3.071147 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780127 3.754698 39 H 3.753462 3.880686 2.130287 3.631865 4.938105 40 H 5.161220 5.067868 3.424289 5.643451 6.474511 41 H 5.624892 5.706661 3.422489 5.391190 7.023712 42 H 4.987568 2.864246 3.752455 6.271977 5.568179 43 H 4.950375 5.420836 7.181153 5.813844 3.495998 44 H 6.467615 4.458131 4.880596 7.254553 7.021235 45 H 6.338666 6.919322 8.607027 6.861716 4.846105 46 H 4.581859 5.060360 6.146631 4.726554 3.725681 47 H 8.289189 8.740452 10.415007 8.629771 6.866140 48 H 7.053638 7.377305 8.512010 7.063673 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510820 4.147657 6.837626 4.230603 4.780750 22 C 6.655100 7.280239 1.367515 8.010441 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253533 9.142173 25 C 4.683046 4.173636 7.310928 5.294674 4.836384 26 C 9.123627 9.133871 2.510060 10.488928 10.501125 27 C 8.072773 7.528450 2.483907 9.379326 8.906633 28 C 10.312729 10.122478 3.780503 11.670746 11.502621 29 C 9.391448 8.693899 3.763537 10.679794 10.060448 30 C 10.434104 9.927458 4.269712 11.758904 11.304753 31 C 11.781780 11.146803 5.704915 13.091572 12.513645 32 H 2.751929 3.850041 4.310123 3.981663 4.820210 33 H 4.138132 4.472478 3.618175 5.461287 5.724491 34 H 2.923808 4.160705 4.696622 4.203031 5.158412 35 H 4.565800 3.833890 4.109527 5.587748 4.990374 36 H 3.377841 3.005265 5.356390 4.164642 3.854493 37 H 4.558883 4.630798 4.321851 5.527153 5.584717 38 H 3.997523 2.873333 4.912439 5.045683 4.187603 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411910 4.633999 7.088813 4.058812 5.147541 43 H 7.572320 8.317320 2.212292 8.917385 9.574537 44 H 5.567535 4.712710 8.037164 6.062608 5.266652 45 H 9.261743 9.535067 2.740360 10.627622 10.875139 46 H 7.295580 6.557478 2.672964 8.559990 7.927325 47 H 11.252230 11.157567 4.654903 12.617893 12.535421 48 H 9.716662 8.764535 4.630724 10.951177 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886640 0.000000 23 C 4.793609 8.843798 0.000000 24 C 7.841133 2.537992 9.783001 0.000000 25 C 2.091132 7.715571 5.337633 8.014526 0.000000 26 C 8.966760 3.031836 11.090278 1.400496 9.217661 27 C 7.909624 3.763450 9.720915 1.400251 7.721158 28 C 9.996869 4.411926 12.188688 2.421671 10.036252 29 C 9.057107 4.946481 10.951187 2.421943 8.676011 30 C 10.038543 5.208139 12.127063 2.794185 9.791617 31 C 11.270359 6.619391 13.398728 4.229410 10.871951 32 H 4.832632 4.221260 4.845960 5.693920 5.970424 33 H 3.239210 3.841002 6.110762 4.615214 3.884416 34 H 2.644660 4.517359 5.147152 5.954856 4.136157 35 H 6.343083 4.880190 5.736291 4.917815 6.513310 36 H 6.020103 5.791845 4.338274 6.412948 6.495573 37 H 6.910558 4.657278 5.956006 5.393512 7.551894 38 H 3.705130 5.655954 5.087989 5.587573 3.185207 39 H 4.597531 7.261057 3.369265 7.389153 4.185247 40 H 4.720479 8.515661 2.161347 9.973189 6.024614 41 H 5.585730 9.420158 2.144185 9.811627 5.310988 42 H 1.080328 6.933991 4.875602 8.211503 3.150494 43 H 7.625585 1.079879 9.813998 2.942749 8.520090 44 H 3.135364 8.552939 5.900874 8.604921 1.080400 45 H 9.182734 2.744873 11.344054 2.162148 9.658408 46 H 7.219845 4.025229 8.806452 2.146489 6.912293 47 H 10.897092 5.075222 13.184312 3.404368 10.998835 48 H 9.324374 5.884766 11.092362 3.404938 8.705266 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804001 6.148841 8.073789 7.527305 8.390852 33 H 5.755596 4.825347 6.829833 6.063745 6.962669 34 H 7.021107 6.359768 8.228145 7.669715 8.514579 35 H 6.211703 4.761109 7.162904 5.941635 7.047794 36 H 7.669614 6.422090 8.738463 7.660679 8.735790 37 H 6.492764 5.654278 7.607099 6.900911 7.786338 38 H 6.947053 5.176094 7.788358 6.252163 7.487612 39 H 8.782182 6.970313 9.663048 8.043109 9.335718 40 H 11.150585 10.206537 12.381130 11.534255 12.557967 41 H 11.193360 9.448707 12.122121 10.523920 11.818889 42 H 9.268808 8.446071 10.381154 9.651214 10.555571 43 H 2.929760 4.299338 4.258232 5.300092 5.283159 44 H 9.811772 8.161038 10.523065 8.996749 10.151560 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276943 3.312130 0.000000 34 H 9.878818 2.593863 1.778320 0.000000 35 H 8.297144 3.058463 4.282396 4.730456 0.000000 36 H 10.023442 2.492837 4.743555 4.531048 1.775913 37 H 9.105253 2.474573 4.897820 4.856648 1.774434 38 H 8.654479 4.034882 2.571811 3.478963 3.480639 39 H 10.486107 4.305564 4.508528 4.617700 3.518808 40 H 13.917340 4.512079 6.141394 4.678336 6.463622 41 H 12.964238 5.796008 6.571735 6.158339 5.545977 42 H 11.835656 4.756166 3.632461 2.540782 6.741889 43 H 6.623128 5.156666 4.671501 5.291643 5.938291 44 H 11.136685 6.907493 4.774630 5.187816 7.120297 45 H 4.583694 6.828582 6.010812 7.074292 6.644127 46 H 4.597578 5.588918 4.280100 5.824704 3.959215 47 H 2.675652 8.947832 7.744637 9.086319 8.163083 48 H 2.675797 8.059335 6.514319 8.172746 6.186846 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149880 4.689414 2.394782 0.000000 40 H 4.973074 6.181353 6.023023 4.948314 0.000000 41 H 4.518761 6.285520 4.734764 2.494156 4.297952 42 H 6.246235 7.042838 4.522377 5.255236 4.317001 43 H 6.830493 5.623949 6.644438 8.318932 9.355298 44 H 7.183229 8.308081 3.709120 4.560061 6.823424 45 H 7.949776 6.655582 7.499302 9.293991 11.201528 46 H 5.630174 5.099391 4.217360 5.943333 9.439494 47 H 9.706563 8.493224 8.834711 10.723940 13.291033 48 H 7.930868 7.348468 6.307349 8.008318 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043186 0.000000 43 H 10.463367 7.604960 0.000000 44 H 5.541745 4.166382 9.360439 0.000000 45 H 11.636930 9.362849 2.295624 10.334229 0.000000 46 H 8.425468 7.825534 4.765755 7.322150 4.294797 47 H 13.175194 11.234786 4.715178 11.495871 2.455002 48 H 10.459455 10.012094 6.316019 8.902775 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627303 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275092058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853890898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3275 2855. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000597 -0.000003400 -0.000002219 2 9 0.000000393 -0.000002206 -0.000000347 3 9 -0.000000305 0.000001945 0.000000419 4 8 -0.000000294 0.000001625 0.000000591 5 7 0.000000150 -0.000000801 0.000003233 6 7 -0.000000039 -0.000000358 -0.000001643 7 7 -0.000000033 0.000000563 0.000003855 8 7 0.000000272 -0.000000760 0.000005593 9 7 -0.000000329 0.000001905 -0.000000489 10 6 0.000000019 0.000000181 0.000000087 11 6 -0.000000009 -0.000000349 -0.000001726 12 6 0.000000253 -0.000001367 0.000001452 13 6 -0.000000063 0.000000646 0.000000256 14 6 -0.000000249 0.000001134 -0.000002995 15 6 0.000000221 -0.000001202 -0.000001825 16 6 0.000000052 -0.000000548 -0.000000116 17 6 -0.000000392 0.000002306 0.000000523 18 6 0.000000169 -0.000001489 -0.000001679 19 6 -0.000000005 -0.000000147 -0.000000021 20 6 -0.000000461 0.000002774 0.000000628 21 6 0.000000276 -0.000001602 0.000004140 22 6 0.000000477 -0.000003198 -0.000002016 23 6 -0.000000259 0.000001519 0.000000382 24 6 0.000000145 -0.000000783 -0.000001472 25 6 0.000000067 0.000000549 0.000005376 26 6 0.000000291 -0.000001752 -0.000001921 27 6 -0.000000177 0.000000909 -0.000000817 28 6 0.000000140 -0.000001042 -0.000001742 29 6 -0.000000204 0.000001609 -0.000000499 30 6 -0.000000096 0.000000626 -0.000000985 31 6 -0.000000290 0.000001297 -0.000000690 32 1 0.000000181 -0.000001359 -0.000002103 33 1 0.000000286 -0.000001435 0.000001568 34 1 0.000000444 -0.000002483 0.000001059 35 1 -0.000000419 0.000002109 -0.000002636 36 1 -0.000000346 0.000001699 -0.000002971 37 1 -0.000000203 0.000000678 -0.000004311 38 1 -0.000000253 0.000001718 0.000001866 39 1 -0.000000532 0.000003276 0.000000760 40 1 0.000000195 -0.000001131 -0.000000213 41 1 -0.000000676 0.000004085 0.000000884 42 1 0.000000585 -0.000002756 0.000003604 43 1 0.000000659 -0.000004250 -0.000002255 44 1 -0.000000142 0.000001572 0.000006377 45 1 0.000000456 -0.000002995 -0.000002537 46 1 -0.000000306 0.000001623 -0.000000426 47 1 0.000000255 -0.000001794 -0.000002048 48 1 -0.000000499 0.000002862 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000050 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.00D-11 DEPred=-2.82D-11 R=-7.09D-01 Trust test=-7.09D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.60863394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76076 0.23924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 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0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12329 0.00000 0.00000 0.00000 0.00000 -3.12329 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92645 0.00000 0.00000 -0.00000 0.00000 -2.92645 D90 0.21678 0.00000 0.00000 -0.00000 0.00000 0.21678 D91 0.22987 0.00000 0.00000 -0.00000 0.00000 0.22988 D92 -2.91008 0.00000 0.00000 -0.00000 0.00000 -2.91008 D93 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11905 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13373 -0.00000 -0.00000 0.00000 0.00000 3.13373 D120 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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=-7.991848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702633 2.596031 2 9 0 -3.549736 -0.996904 1.767338 3 9 0 -6.992073 -0.956248 -1.398012 4 8 0 -0.814858 0.235584 -1.266437 5 7 0 -2.117987 2.018924 0.700389 6 7 0 1.555443 -1.053180 0.250011 7 7 0 -1.848163 2.725548 -0.421960 8 7 0 -3.657543 3.572047 0.623956 9 7 0 8.632058 0.992285 -1.669876 10 6 0 -1.513918 -0.222742 -0.135143 11 6 0 -0.878891 -1.581463 0.288217 12 6 0 -1.366030 0.817233 1.003254 13 6 0 -2.998720 -0.432977 -0.467660 14 6 0 -0.818773 -2.562065 -0.887474 15 6 0 0.489167 -1.409254 0.897568 16 6 0 -3.943088 -0.804513 0.487840 17 6 0 -3.470896 -0.248782 -1.767165 18 6 0 2.658561 -0.984795 1.075108 19 6 0 -5.286273 -0.986578 0.208996 20 6 0 -4.810135 -0.420926 -2.100100 21 6 0 -3.202399 2.529645 1.300641 22 6 0 2.416982 -1.301276 2.383380 23 6 0 -5.695607 -0.786912 -1.100019 24 6 0 3.953516 -0.574078 0.498798 25 6 0 -2.798453 3.644441 -0.421826 26 6 0 5.151768 -0.726395 1.207587 27 6 0 3.989653 -0.016928 -0.785328 28 6 0 6.357030 -0.323180 0.655827 29 6 0 5.189557 0.387787 -1.348586 30 6 0 6.378879 0.237081 -0.626861 31 6 0 7.624961 0.654470 -1.203868 32 1 0 -1.530685 -1.998293 1.060833 33 1 0 -0.311712 1.081041 1.105847 34 1 0 -1.733442 0.429180 1.952124 35 1 0 -0.159702 -2.178731 -1.667177 36 1 0 -1.814757 -2.714496 -1.309947 37 1 0 -0.436476 -3.527471 -0.547842 38 1 0 -1.011853 1.182580 -1.366745 39 1 0 -2.757876 0.030811 -2.532853 40 1 0 -5.983274 -1.271800 0.986498 41 1 0 -5.164118 -0.275510 -3.113354 42 1 0 -3.611527 2.120434 2.212928 43 1 0 3.101844 -1.308143 3.218278 44 1 0 -2.866353 4.390497 -1.200321 45 1 0 5.152440 -1.174292 2.195031 46 1 0 3.063225 0.096828 -1.335510 47 1 0 7.280178 -0.445883 1.210559 48 1 0 5.209097 0.820847 -2.342205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600389 4.266424 6.292516 0.000000 5 N 5.073556 3.504783 6.083720 2.957508 0.000000 6 N 2.560131 5.326190 8.705482 3.094973 4.809860 7 N 5.960948 4.641662 6.400634 2.825028 1.353436 8 N 7.158812 4.711078 5.976027 4.773513 2.188211 9 N 9.348241 12.812783 15.747512 9.485757 11.056021 10 C 3.851197 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372226 2.392219 3.829887 12 C 3.662995 2.939981 6.368961 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920973 4.117756 6.399135 2.823201 5.019435 15 C 1.745161 4.152020 7.838613 3.014780 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368675 17 C 6.250862 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246781 9.962523 4.363118 5.654923 19 C 6.542094 2.333259 2.343746 4.864580 4.394605 20 C 7.399412 4.108216 2.353794 4.133793 4.587295 21 C 5.942312 3.574213 5.813416 4.189625 1.340555 22 C 1.715645 6.006153 10.146344 5.111546 5.867038 23 C 7.497145 3.587561 1.341007 4.989479 4.890148 24 C 3.981740 7.621467 11.115298 5.148689 6.605108 25 C 7.097848 5.186420 6.301248 4.033401 2.089188 26 C 4.705954 8.723684 12.422353 6.530454 7.787385 27 C 4.968838 8.019903 11.038841 4.835138 6.607217 28 C 6.079920 9.991665 13.521005 7.446026 8.792801 29 C 6.287145 9.380916 12.255650 6.006905 7.762673 30 C 6.759631 10.287482 13.446228 7.222113 8.782556 31 C 8.190713 11.680281 14.706794 8.450439 10.020627 32 H 2.775463 2.361884 6.079353 3.304361 4.075890 33 H 3.335197 3.903873 7.419372 2.568207 2.075247 34 H 3.345032 2.316632 6.387176 3.352672 2.059612 35 H 4.387730 4.968394 6.946093 2.533523 5.201977 36 H 4.787804 3.928098 5.468436 3.115231 5.151569 37 H 3.827747 4.632085 7.092942 3.849693 5.928580 38 H 5.213115 4.584046 6.351267 0.972456 2.489186 39 H 6.457841 4.491645 4.493392 2.328317 3.849144 40 H 6.948555 2.570483 2.608283 5.836132 5.084404 41 H 8.352198 5.191126 2.597541 4.752723 5.393327 42 H 5.821959 3.149630 5.825200 4.845617 2.128084 43 H 2.452568 6.815102 11.105005 6.151124 6.682498 44 H 8.044097 6.188546 6.756354 4.634253 3.130033 45 H 4.439711 8.714485 12.666756 7.041176 8.080204 46 H 4.897770 7.386147 10.110484 3.881180 5.889337 47 H 6.780734 10.858207 14.517653 8.492910 9.729391 48 H 7.108155 9.844274 12.366007 6.147182 8.023648 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695631 12.765231 0.000000 10 C 3.202959 2.981006 4.424001 10.333078 0.000000 11 C 2.491290 4.471486 5.864494 10.045718 1.558402 12 C 3.549764 2.430094 3.603318 10.350750 1.548989 13 C 4.651893 3.361868 4.203081 11.779291 1.536036 14 C 3.034388 5.406958 6.926064 10.127377 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204495 4.387977 12.884817 2.574380 17 C 5.475413 3.645474 4.511212 12.166808 2.548321 18 C 1.379249 6.026476 7.801379 6.864870 4.410783 19 C 6.842164 5.098882 4.858602 14.183300 3.864265 20 C 6.814937 4.635703 4.969183 13.523122 3.842575 21 C 6.047935 2.199929 1.323503 12.298041 3.533847 22 C 2.314101 6.502054 7.984028 7.766368 4.791468 23 C 7.380461 5.253567 5.111390 14.448953 4.328487 24 C 2.458086 6.737567 8.668001 5.389378 5.515265 25 C 6.440142 1.321899 1.355336 11.800345 4.085012 26 C 3.735945 7.973102 9.819429 4.831777 6.818207 27 C 2.840972 6.460132 8.564253 4.832479 5.545664 28 C 4.873687 8.819385 10.745487 3.509287 7.911229 29 C 4.223586 7.473504 9.607373 3.509909 6.839719 30 C 5.069438 8.597597 10.649709 2.595193 7.921456 31 C 6.470616 9.728351 11.796105 1.159968 9.242877 32 H 3.327891 4.961264 5.978551 10.939911 2.140846 33 H 2.962030 2.720162 4.199037 9.365017 2.164534 34 H 3.988902 3.304957 3.917118 10.994523 2.197698 35 H 2.807882 5.334175 7.110249 9.346143 2.829651 36 H 4.068377 5.512143 6.830553 11.090794 2.771192 37 H 3.275123 6.411626 7.883624 10.194384 3.500348 38 H 3.768758 1.993184 4.083150 9.650550 1.934901 39 H 5.246341 3.541901 4.828581 11.462973 2.713067 40 H 7.577761 5.921291 5.385472 15.026321 4.725859 41 H 7.554435 5.219724 5.571440 13.929300 4.711314 42 H 6.373575 3.227732 2.152703 12.893962 3.924778 43 H 3.356631 7.350141 8.731328 7.731059 5.807649 44 H 7.161659 2.101098 2.150310 11.999241 4.923988 45 H 4.090985 8.430056 10.129749 5.633764 7.125692 46 H 2.471801 5.645040 7.815714 5.650269 4.742704 47 H 5.836441 9.800495 11.667117 3.491820 8.899260 48 H 4.856001 7.557787 9.746001 3.492574 7.152561 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839508 4.492045 17 C 3.566389 3.638966 1.394844 3.627518 4.912189 18 C 3.672706 4.410193 5.889777 4.293176 2.217646 19 C 4.448054 4.387811 2.448925 4.862403 5.831680 20 C 4.744006 4.798511 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456227 6.032829 5.413414 22 C 3.915481 4.550166 6.181603 4.770554 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521575 7.020509 5.352437 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171636 26 C 6.159969 6.701211 8.326044 6.588348 4.722526 27 C 5.225226 5.707731 7.007951 5.441426 4.126029 28 C 7.353704 7.814532 9.423606 7.673756 5.972421 29 C 6.586587 6.977915 8.276326 6.709268 5.510738 30 C 7.537884 7.935834 9.402856 7.727181 6.302619 31 C 8.918588 9.259363 10.704539 9.041175 7.719751 32 H 1.093397 2.820923 2.634698 2.149549 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863494 4.224627 3.071142 35 H 2.167379 4.190732 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726328 38 H 3.224363 2.424008 2.714042 3.780125 3.754701 39 H 3.753458 3.880689 2.130287 3.631858 4.938103 40 H 5.161222 5.067867 3.424289 5.643458 6.474511 41 H 5.624888 5.706664 3.422489 5.391186 7.023710 42 H 4.987570 2.864246 3.752466 6.271983 5.568174 43 H 4.950375 5.420835 7.181153 5.813843 3.495998 44 H 6.467616 4.458131 4.880596 7.254555 7.021237 45 H 6.338665 6.919318 8.607026 6.861716 4.846105 46 H 4.581859 5.060346 6.146629 4.726559 3.725681 47 H 8.289189 8.740444 10.415006 8.629773 6.866140 48 H 7.053639 7.377290 8.512007 7.063679 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510822 4.147672 6.837617 4.230608 4.780766 22 C 6.655098 7.280239 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769318 1.475714 9.253532 9.142172 25 C 4.683041 4.173644 7.310926 5.294670 4.836392 26 C 9.123625 9.133871 2.510060 10.488927 10.501125 27 C 8.072771 7.528450 2.483907 9.379324 8.906634 28 C 10.312726 10.122478 3.780504 11.670744 11.502621 29 C 9.391444 8.693898 3.763537 10.679792 10.060449 30 C 10.434101 9.927458 4.269712 11.758902 11.304753 31 C 11.781776 11.146803 5.704915 13.091570 12.513646 32 H 2.751930 3.850037 4.310123 3.981663 4.820206 33 H 4.138132 4.472480 3.618169 5.461287 5.724493 34 H 2.923809 4.160708 4.696612 4.203032 5.158415 35 H 4.565806 3.833889 4.109527 5.587753 4.990374 36 H 3.377849 3.005260 5.356391 4.164650 3.854490 37 H 4.558888 4.630794 4.321853 5.527157 5.584713 38 H 3.997519 2.873330 4.912443 5.045679 4.187600 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411917 4.634016 7.088800 4.058824 5.147562 43 H 7.572318 8.317320 2.212292 8.917382 9.574536 44 H 5.567529 4.712716 8.037165 6.062601 5.266658 45 H 9.261742 9.535067 2.740360 10.627620 10.875138 46 H 7.295577 6.557478 2.672964 8.559988 7.927325 47 H 11.252228 11.157566 4.654903 12.617891 12.535421 48 H 9.716658 8.764534 4.630725 10.951174 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793621 8.843797 0.000000 24 C 7.841121 2.537992 9.783000 0.000000 25 C 2.091132 7.715573 5.337634 8.014521 0.000000 26 C 8.966747 3.031836 11.090277 1.400496 9.217658 27 C 7.909609 3.763450 9.720914 1.400251 7.721149 28 C 9.996854 4.411926 12.188687 2.421671 10.036246 29 C 9.057090 4.946481 10.951186 2.421943 8.676000 30 C 10.038526 5.208139 12.127062 2.794185 9.791607 31 C 11.270340 6.619391 13.398727 4.229410 10.871940 32 H 4.832634 4.221260 4.845957 5.693920 5.970424 33 H 3.239208 3.841002 6.110762 4.615203 3.884416 34 H 2.644659 4.517353 5.147155 5.954844 4.136157 35 H 6.343087 4.880189 5.736294 4.917817 6.513313 36 H 6.020110 5.791845 4.338277 6.412949 6.495575 37 H 6.910562 4.657277 5.956007 5.393516 7.551896 38 H 3.705134 5.655961 5.087985 5.587575 3.185211 39 H 4.597548 7.261058 3.369265 7.389153 4.185261 40 H 4.720480 8.515659 2.161347 9.973187 6.024607 41 H 5.585748 9.420157 2.144185 9.811627 5.310999 42 H 1.080328 6.933980 4.875620 8.211487 3.150495 43 H 7.625578 1.079879 9.813996 2.942749 8.520092 44 H 3.135364 8.552943 5.900873 8.604919 1.080400 45 H 9.182724 2.744873 11.344053 2.162148 9.658408 46 H 7.219829 4.025228 8.806452 2.146490 6.912283 47 H 10.897078 5.075222 13.184311 3.404368 10.998829 48 H 9.324355 5.884766 11.092362 3.404938 8.705252 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453959 2.454233 1.435226 32 H 6.804001 6.148841 8.073790 7.527305 8.390852 33 H 5.755587 4.825331 6.829823 6.063728 6.962654 34 H 7.021096 6.359754 8.228132 7.669700 8.514564 35 H 6.211704 4.761114 7.162906 5.941640 7.047797 36 H 7.669615 6.422093 8.738465 7.660683 8.735793 37 H 6.492767 5.654285 7.607103 6.900919 7.786344 38 H 6.947057 5.176092 7.788360 6.252160 7.487611 39 H 8.782182 6.970314 9.663048 8.043109 9.335719 40 H 11.150583 10.206534 12.381128 11.534252 12.557964 41 H 11.193360 9.448708 12.122122 10.523922 11.818890 42 H 9.268791 8.446052 10.381134 9.651193 10.555550 43 H 2.929760 4.299338 4.258232 5.300091 5.283159 44 H 9.811772 8.161031 10.523062 8.996741 10.151553 45 H 1.084278 3.402074 2.131802 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276927 3.312132 0.000000 34 H 9.878803 2.593864 1.778320 0.000000 35 H 8.297148 3.058463 4.282393 4.730454 0.000000 36 H 10.023446 2.492838 4.743554 4.531050 1.775913 37 H 9.105261 2.474573 4.897819 4.856648 1.774434 38 H 8.654478 4.034882 2.571812 3.478964 3.480638 39 H 10.486108 4.305559 4.508530 4.617703 3.518804 40 H 13.917337 4.512080 6.141394 4.678337 6.463629 41 H 12.964240 5.796003 6.571737 6.158343 5.545976 42 H 11.835633 4.756169 3.632457 2.540781 6.741895 43 H 6.623127 5.156666 4.671502 5.291638 5.938290 44 H 11.136677 6.907493 4.774631 5.187816 7.120300 45 H 4.583694 6.828583 6.010808 7.074284 6.644126 46 H 4.597578 5.588918 4.280082 5.824689 3.959221 47 H 2.675652 8.947832 7.744628 9.086308 8.163084 48 H 2.675797 8.059335 6.514300 8.172730 6.186852 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149870 4.689406 2.394781 0.000000 40 H 4.973083 6.181360 6.023019 4.948314 0.000000 41 H 4.518755 6.285515 4.734762 2.494156 4.297952 42 H 6.246245 7.042843 4.522381 5.255253 4.317009 43 H 6.830492 5.623948 6.644445 8.318932 9.355295 44 H 7.183230 8.308083 3.709123 4.560074 6.823414 45 H 7.949776 6.655583 7.499307 9.293991 11.201526 46 H 5.630178 5.099399 4.217357 5.943333 9.439492 47 H 9.706565 8.493227 8.834714 10.723941 13.291031 48 H 7.930873 7.348477 6.307345 8.008319 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463366 7.604948 0.000000 44 H 5.541754 4.166382 9.360443 0.000000 45 H 11.636929 9.362834 2.295625 10.334231 0.000000 46 H 8.425469 7.825517 4.765755 7.322142 4.294797 47 H 13.175194 11.234766 4.715178 11.495869 2.455002 48 H 10.459458 10.012072 6.316019 8.902763 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627303 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275801839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854600782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2280. 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 2280. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2287 1769. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000543 -0.000003399 -0.000002248 2 9 0.000000382 -0.000002233 -0.000000417 3 9 -0.000000370 0.000001938 0.000000393 4 8 -0.000000302 0.000001664 0.000000542 5 7 0.000000239 -0.000000798 0.000003307 6 7 0.000000051 -0.000000393 -0.000001573 7 7 0.000000078 0.000000632 0.000004039 8 7 0.000000134 -0.000000748 0.000005478 9 7 -0.000000336 0.000001851 -0.000000494 10 6 -0.000000042 0.000000161 0.000000183 11 6 0.000000033 -0.000000362 -0.000001708 12 6 0.000000204 -0.000001303 0.000001418 13 6 -0.000000089 0.000000623 0.000000270 14 6 -0.000000254 0.000001128 -0.000002967 15 6 0.000000149 -0.000001217 -0.000001793 16 6 0.000000131 -0.000000571 -0.000000076 17 6 -0.000000414 0.000002338 0.000000518 18 6 0.000000280 -0.000001452 -0.000001716 19 6 -0.000000026 -0.000000191 -0.000000036 20 6 -0.000000462 0.000002808 0.000000616 21 6 0.000000317 -0.000001708 0.000003971 22 6 0.000000480 -0.000003137 -0.000002115 23 6 -0.000000185 0.000001512 0.000000398 24 6 0.000000090 -0.000000789 -0.000001501 25 6 0.000000049 0.000000547 0.000005407 26 6 0.000000193 -0.000001667 -0.000001935 27 6 -0.000000181 0.000000802 -0.000000712 28 6 0.000000153 -0.000001052 -0.000001626 29 6 -0.000000308 0.000001563 -0.000000584 30 6 -0.000000169 0.000000564 -0.000000941 31 6 -0.000000124 0.000001412 -0.000000772 32 1 0.000000185 -0.000001364 -0.000002118 33 1 0.000000264 -0.000001442 0.000001549 34 1 0.000000457 -0.000002489 0.000001057 35 1 -0.000000418 0.000002111 -0.000002642 36 1 -0.000000363 0.000001698 -0.000002977 37 1 -0.000000205 0.000000679 -0.000004312 38 1 -0.000000208 0.000001749 0.000001861 39 1 -0.000000544 0.000003318 0.000000774 40 1 0.000000206 -0.000001163 -0.000000210 41 1 -0.000000681 0.000004112 0.000000900 42 1 0.000000543 -0.000002789 0.000003626 43 1 0.000000670 -0.000004249 -0.000002237 44 1 -0.000000136 0.000001591 0.000006377 45 1 0.000000460 -0.000002943 -0.000002517 46 1 -0.000000270 0.000001597 -0.000000434 47 1 0.000000266 -0.000001752 -0.000002044 48 1 -0.000000472 0.000002816 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000054 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.46D-11 DEPred=-7.99D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.14068908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 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D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.234267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762558 -1.702613 2.596033 2 9 0 -3.549743 -0.996949 1.767321 3 9 0 -6.992061 -0.956257 -1.398051 4 8 0 -0.814855 0.235614 -1.266414 5 7 0 -2.118006 2.018924 0.700423 6 7 0 1.555448 -1.053172 0.250011 7 7 0 -1.848165 2.725568 -0.421909 8 7 0 -3.657576 3.572034 0.623981 9 7 0 8.632071 0.992224 -1.669913 10 6 0 -1.513920 -0.222730 -0.135131 11 6 0 -0.878888 -1.581451 0.288219 12 6 0 -1.366048 0.817231 1.003281 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818768 -2.562044 -0.887480 15 6 0 0.489170 -1.409242 0.897569 16 6 0 -3.943089 -0.804535 0.487825 17 6 0 -3.470888 -0.248751 -1.767166 18 6 0 2.658565 -0.984784 1.075108 19 6 0 -5.286271 -0.986608 0.208968 20 6 0 -4.810124 -0.420900 -2.100112 21 6 0 -3.202438 2.529624 1.300658 22 6 0 2.416984 -1.301257 2.383381 23 6 0 -5.695598 -0.786916 -1.100044 24 6 0 3.953522 -0.574078 0.498793 25 6 0 -2.798464 3.644452 -0.421782 26 6 0 5.151765 -0.726320 1.207613 27 6 0 3.989670 -0.017014 -0.785370 28 6 0 6.357029 -0.323120 0.655844 29 6 0 5.189574 0.387685 -1.348636 30 6 0 6.378888 0.237052 -0.626882 31 6 0 7.624971 0.654426 -1.203899 32 1 0 -1.530679 -1.998290 1.060832 33 1 0 -0.311732 1.081044 1.105887 34 1 0 -1.733466 0.429165 1.952143 35 1 0 -0.159702 -2.178701 -1.667183 36 1 0 -1.814752 -2.714480 -1.309949 37 1 0 -0.436462 -3.527450 -0.547856 38 1 0 -1.011844 1.182613 -1.366706 39 1 0 -2.757867 0.030865 -2.532843 40 1 0 -5.983273 -1.271852 0.986460 41 1 0 -5.164101 -0.275465 -3.113365 42 1 0 -3.611581 2.120395 2.212930 43 1 0 3.101845 -1.308125 3.218281 44 1 0 -2.866353 4.390520 -1.200266 45 1 0 5.152432 -1.174144 2.195090 46 1 0 3.063249 0.096686 -1.335575 47 1 0 7.280170 -0.445765 1.210601 48 1 0 5.209123 0.820677 -2.342285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754648 4.676621 0.000000 4 O 4.600375 4.266424 6.292517 0.000000 5 N 5.073542 3.504802 6.083725 2.957507 0.000000 6 N 2.560131 5.326196 8.705481 3.094971 4.809876 7 N 5.960926 4.641684 6.400654 2.825029 1.353436 8 N 7.158803 4.711099 5.976021 4.773505 2.188211 9 N 9.348245 12.812805 15.747507 9.485761 11.056073 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108514 6.372226 2.392219 3.829887 12 C 3.662982 2.939989 6.368962 2.406992 1.449562 13 C 5.014521 2.369989 4.133550 2.419561 2.855148 14 C 3.920979 4.117732 6.399124 2.823207 5.019435 15 C 1.745161 4.152021 7.838615 3.014773 4.311446 16 C 5.233946 1.352351 3.588283 3.734316 3.368687 17 C 6.250863 3.613670 3.610466 2.745884 3.614089 18 C 2.534430 6.246791 9.962525 4.363111 5.654935 19 C 6.542100 2.333260 2.343747 4.864581 4.394617 20 C 7.399416 4.108215 2.353794 4.133793 4.587291 21 C 5.942307 3.574229 5.813402 4.189617 1.340555 22 C 1.715644 6.006161 10.146349 5.111532 5.867035 23 C 7.497151 3.587561 1.341007 4.989480 4.890153 24 C 3.981741 7.621481 11.115298 5.148686 6.605132 25 C 7.097830 5.186444 6.301261 4.033396 2.089188 26 C 4.705954 8.723690 12.422353 6.530442 7.787373 27 C 4.968841 8.019929 11.038839 4.835150 6.607294 28 C 6.079921 9.991675 13.521004 7.446017 8.792803 29 C 6.287149 9.380942 12.255646 6.006917 7.762752 30 C 6.759634 10.287502 13.446225 7.222114 8.782597 31 C 8.190717 11.680301 14.706789 8.450442 10.020674 32 H 2.775465 2.361870 6.079360 3.304361 4.075887 33 H 3.335173 3.903878 7.419373 2.568208 2.075246 34 H 3.345027 2.316641 6.387175 3.352673 2.059613 35 H 4.387738 4.968374 6.946073 2.533527 5.201978 36 H 4.787808 3.928065 5.468421 3.115244 5.151570 37 H 3.827756 4.632062 7.092936 3.849696 5.928580 38 H 5.213092 4.584054 6.351279 0.972456 2.489183 39 H 6.457841 4.491645 4.493391 2.328317 3.849131 40 H 6.948562 2.570483 2.608283 5.836133 5.084419 41 H 8.352201 5.191126 2.597541 4.752723 5.393320 42 H 5.821962 3.149639 5.825171 4.845607 2.128084 43 H 2.452565 6.815111 11.105011 6.151110 6.682493 44 H 8.044076 6.188572 6.756376 4.634249 3.130034 45 H 4.439710 8.714484 12.666761 7.041160 8.080159 46 H 4.897775 7.386181 10.110482 3.881207 5.889456 47 H 6.780734 10.858212 14.517652 8.492897 9.729372 48 H 7.108159 9.844306 12.366000 6.147203 8.023758 6 7 8 9 10 6 N 0.000000 7 N 5.129808 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612381 10.695669 12.765296 0.000000 10 C 3.202965 2.981010 4.423996 10.333092 0.000000 11 C 2.491290 4.471487 5.864491 10.045716 1.558402 12 C 3.549783 2.430093 3.603318 10.350796 1.548989 13 C 4.651896 3.361880 4.203075 11.779298 1.536036 14 C 3.034383 5.406964 6.926056 10.127357 2.553754 15 C 1.297330 4.929586 6.487177 8.869376 2.546891 16 C 5.509290 4.204516 4.387985 12.884829 2.574380 17 C 5.475413 3.645480 4.511190 12.166803 2.548321 18 C 1.379250 6.026474 7.801394 6.864872 4.410786 19 C 6.842166 5.098905 4.858610 14.183307 3.864265 20 C 6.814936 4.635713 4.969162 13.523113 3.842575 21 C 6.047955 2.199929 1.323503 12.298109 3.533841 22 C 2.314101 6.502036 7.984030 7.766373 4.791465 23 C 7.380461 5.253586 5.111384 14.448951 4.328487 24 C 2.458085 6.737575 8.668028 5.389379 5.515272 25 C 6.440149 1.321899 1.355337 11.800393 4.085011 26 C 3.735951 7.973073 9.819417 4.831777 6.818205 27 C 2.840964 6.460199 8.564339 4.832480 5.545686 28 C 4.873691 8.819368 10.745489 3.509286 7.911230 29 C 4.223579 7.473573 9.607464 3.509910 6.839740 30 C 5.069438 8.597623 10.649759 2.595194 7.921467 31 C 6.470615 9.728384 11.796163 1.159968 9.242889 32 H 3.327891 4.961265 5.978547 10.939910 2.140846 33 H 2.962054 2.720155 4.199039 9.365072 2.164533 34 H 3.988926 3.304957 3.917120 10.994575 2.197698 35 H 2.807880 5.334180 7.110239 9.346125 2.829649 36 H 4.068374 5.512155 6.830544 11.090777 2.771194 37 H 3.275110 6.411630 7.883618 10.194349 3.500348 38 H 3.768752 1.993184 4.083143 9.650558 1.934902 39 H 5.246341 3.541896 4.828549 11.462964 2.713068 40 H 7.577763 5.921317 5.385489 15.026332 4.725859 41 H 7.554433 5.219729 5.571411 13.929284 4.711314 42 H 6.373599 3.227732 2.152703 12.894039 3.924768 43 H 3.356631 7.350120 8.731329 7.731070 5.807645 44 H 7.161663 2.101098 2.150310 11.999281 4.923989 45 H 4.090997 8.429993 10.129700 5.633763 7.125683 46 H 2.471785 5.645156 7.815842 5.650269 4.742739 47 H 5.836448 9.800456 11.667095 3.491820 8.899256 48 H 4.855991 7.557894 9.746129 3.492576 7.152589 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528298 0.000000 14 C 1.532137 3.910754 3.075937 0.000000 15 C 1.507497 2.900034 3.870702 2.495206 0.000000 16 C 3.167455 3.088197 1.393861 3.839490 4.492046 17 C 3.566394 3.638962 1.394845 3.627522 4.912190 18 C 3.672707 4.410208 5.889779 4.293174 2.217647 19 C 4.448050 4.387815 2.448926 4.862385 5.831682 20 C 4.744010 4.798508 2.438489 4.688913 6.168098 21 C 4.829582 2.528447 3.456215 6.032820 5.413420 22 C 3.915480 4.550166 6.181603 4.770557 2.436343 23 C 5.075359 5.073684 2.792552 5.194203 6.529098 24 C 4.940782 5.521601 7.020513 5.352430 3.585841 25 C 5.612392 3.475025 4.082596 6.531207 6.171633 26 C 6.159976 6.701208 8.326043 6.588366 4.722531 27 C 5.225218 5.707798 7.007962 5.441385 4.126025 28 C 7.353709 7.814540 9.423606 7.673766 5.972425 29 C 6.586579 6.977981 8.276336 6.709228 5.510734 30 C 7.537883 7.935873 9.402861 7.727166 6.302619 31 C 8.918586 9.259405 10.704545 9.041158 7.719751 32 H 1.093397 2.820917 2.634702 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224626 3.071153 35 H 2.167379 4.190735 3.542096 1.090530 2.755187 36 H 2.171114 4.245628 2.704904 1.092567 3.447440 37 H 2.163717 4.705997 4.018382 1.092479 2.726326 38 H 3.224361 2.424005 2.714049 3.780131 3.754690 39 H 3.753467 3.880683 2.130288 3.631873 4.938105 40 H 5.161216 5.067871 3.424289 5.643435 6.474512 41 H 5.624894 5.706660 3.422490 5.391190 7.023711 42 H 4.987564 2.864246 3.752445 6.271968 5.568184 43 H 4.950374 5.420834 7.181152 5.813845 3.495997 44 H 6.467616 4.458131 4.880604 7.254557 7.021232 45 H 6.338680 6.919289 8.607023 6.861758 4.846116 46 H 4.581844 5.060445 6.146647 4.726488 3.725672 47 H 8.289197 8.740436 10.415003 8.629795 6.866145 48 H 7.053626 7.377377 8.512022 7.063620 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796357 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510823 4.147647 6.837638 4.230607 4.780741 22 C 6.655103 7.280237 1.367515 8.010445 8.550313 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899980 7.769316 1.475714 9.253537 9.142169 25 C 4.683059 4.173637 7.310928 5.294690 4.836389 26 C 9.123627 9.133867 2.510061 10.488930 10.501122 27 C 8.072786 7.528450 2.483907 9.379334 8.906629 28 C 10.312731 10.122473 3.780505 11.670748 11.502616 29 C 9.391460 8.693896 3.763538 10.679801 10.060442 30 C 10.434111 9.927454 4.269714 11.758909 11.304747 31 C 11.781787 11.146798 5.704916 13.091576 12.513638 32 H 2.751927 3.850047 4.310124 3.981663 4.820216 33 H 4.138135 4.472477 3.618185 5.461290 5.724491 34 H 2.923812 4.160704 4.696635 4.203034 5.158411 35 H 4.565786 3.833883 4.109529 5.587731 4.990362 36 H 3.377824 3.005270 5.356390 4.164624 3.854493 37 H 4.558873 4.630802 4.321846 5.527143 5.584718 38 H 3.997529 2.873338 4.912430 5.045691 4.187609 39 H 3.350683 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411906 4.633984 7.088830 4.058807 5.147526 43 H 7.572324 8.317318 2.212293 8.917389 9.574536 44 H 5.567550 4.712715 8.037161 6.062627 5.266662 45 H 9.261741 9.535065 2.740362 10.627623 10.875139 46 H 7.295598 6.557480 2.672964 8.560002 7.927321 47 H 11.252229 11.157561 4.654904 12.617893 12.535416 48 H 9.716677 8.764533 4.630724 10.951186 10.098785 21 22 23 24 25 21 C 0.000000 22 C 6.886643 0.000000 23 C 4.793606 8.843800 0.000000 24 C 7.841154 2.537993 9.783001 0.000000 25 C 2.091133 7.715561 5.337645 8.014534 0.000000 26 C 8.966746 3.031833 11.090277 1.400496 9.217630 27 C 7.909696 3.763457 9.720915 1.400251 7.721223 28 C 9.996866 4.411926 12.188687 2.421671 10.036232 29 C 9.057181 4.946488 10.951186 2.421943 8.676079 30 C 10.038580 5.208144 12.127061 2.794187 9.791641 31 C 11.270402 6.619396 13.398725 4.229412 10.871981 32 H 4.832628 4.221261 4.845964 5.693920 5.970424 33 H 3.239212 3.840996 6.110763 4.615234 3.884413 34 H 2.644662 4.517363 5.147154 5.954876 4.136158 35 H 6.343078 4.880194 5.736276 4.917813 6.513310 36 H 6.020097 5.791846 4.338263 6.412944 6.495579 37 H 6.910555 4.657278 5.956001 5.393500 7.551896 38 H 3.705127 5.655938 5.087997 5.587567 3.185207 39 H 4.597518 7.261053 3.369265 7.389148 4.185241 40 H 4.720486 8.515667 2.161347 9.973194 6.024633 41 H 5.585718 9.420156 2.144186 9.811621 5.310990 42 H 1.080328 6.934000 4.875591 8.211530 3.150495 43 H 7.625587 1.079879 9.814000 2.942753 8.520078 44 H 3.135364 8.552925 5.900892 8.604925 1.080400 45 H 9.182687 2.744865 11.344056 2.162148 9.658345 46 H 7.219954 4.025238 8.806454 2.146489 6.912405 47 H 10.897069 5.075219 13.184310 3.404368 10.998791 48 H 9.324477 5.884774 11.092360 3.404938 8.705371 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755581 4.825416 6.829831 6.063811 6.962701 34 H 7.021102 6.359822 8.228149 7.669769 8.514609 35 H 6.211727 4.761069 7.162920 5.941597 7.047784 36 H 7.669633 6.422057 8.738476 7.660647 8.735781 37 H 6.492787 5.654221 7.607112 6.900857 7.786316 38 H 6.947029 5.176118 7.788339 6.252186 7.487613 39 H 8.782176 6.970309 9.663041 8.043102 9.335711 40 H 11.150587 10.206547 12.381133 11.534265 12.557974 41 H 11.193356 9.448697 12.122114 10.523908 11.818878 42 H 9.268801 8.446143 10.381159 9.651289 10.555614 43 H 2.929754 4.299352 4.258232 5.300106 5.283168 44 H 9.811735 8.161100 10.523038 8.996814 10.151579 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276979 3.312123 0.000000 34 H 9.878851 2.593857 1.778320 0.000000 35 H 8.297131 3.058463 4.282402 4.730457 0.000000 36 H 10.023430 2.492835 4.743557 4.531043 1.775913 37 H 9.105229 2.474574 4.897820 4.856646 1.774433 38 H 8.654483 4.034882 2.571806 3.478962 3.480642 39 H 10.486098 4.305573 4.508526 4.617698 3.518808 40 H 13.917347 4.512076 6.141397 4.678340 6.463604 41 H 12.964225 5.796016 6.571734 6.158338 5.545968 42 H 11.835704 4.756158 3.632464 2.540784 6.741882 43 H 6.623138 5.156665 4.671493 5.291646 5.938296 44 H 11.136710 6.907495 4.774627 5.187817 7.120298 45 H 4.583693 6.828597 6.010767 7.074264 6.644174 46 H 4.597578 5.588906 4.280209 5.824784 3.959137 47 H 2.675653 8.947839 7.744617 9.086309 8.163113 48 H 2.675797 8.059325 6.514409 8.172817 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979349 4.815213 0.000000 39 H 3.149897 4.689424 2.394785 0.000000 40 H 4.973051 6.181339 6.023031 4.948314 0.000000 41 H 4.518765 6.285524 4.734770 2.494155 4.297952 42 H 6.246221 7.042831 4.522373 5.255219 4.317000 43 H 6.830493 5.623949 6.644420 8.318927 9.355304 44 H 7.183239 8.308084 3.709120 4.560057 6.823447 45 H 7.949817 6.655639 7.499266 9.293988 11.201529 46 H 5.630116 5.099298 4.217415 5.943330 9.439508 47 H 9.706588 8.493254 8.834683 10.723932 13.291034 48 H 7.930818 7.348389 6.307391 8.008311 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043168 0.000000 43 H 10.463364 7.604970 0.000000 44 H 5.541751 4.166383 9.360423 0.000000 45 H 11.636931 9.362811 2.295600 10.334159 0.000000 46 H 8.425457 7.825640 4.765773 7.322261 4.294797 47 H 13.175187 11.234771 4.715172 11.495819 2.454999 48 H 10.459439 10.012196 6.316037 8.902881 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627301 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 3103.0267983370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846782418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000392 -0.000003344 -0.000002406 2 9 0.000000312 -0.000002201 -0.000000429 3 9 -0.000000241 0.000001940 0.000000460 4 8 -0.000000230 0.000001553 0.000000628 5 7 0.000000081 -0.000001118 0.000003001 6 7 0.000000203 -0.000000472 -0.000001480 7 7 0.000000080 0.000000505 0.000003772 8 7 0.000000185 -0.000001098 0.000005355 9 7 -0.000000457 0.000001965 -0.000000492 10 6 0.000000025 0.000000151 0.000000217 11 6 0.000000095 -0.000000504 -0.000001690 12 6 0.000000244 -0.000001155 0.000001421 13 6 -0.000000127 0.000000759 -0.000000261 14 6 -0.000000253 0.000001017 -0.000003172 15 6 0.000000071 -0.000001137 -0.000001538 16 6 -0.000000066 -0.000000603 0.000000301 17 6 -0.000000291 0.000002386 0.000000714 18 6 -0.000000085 -0.000001472 -0.000001853 19 6 0.000000244 -0.000000132 0.000000172 20 6 -0.000000549 0.000002721 0.000000686 21 6 0.000000489 -0.000001279 0.000004227 22 6 0.000000658 -0.000003158 -0.000001966 23 6 -0.000000322 0.000001599 0.000000070 24 6 0.000000266 -0.000000786 -0.000001387 25 6 0.000000000 0.000000705 0.000005803 26 6 0.000000416 -0.000001705 -0.000001977 27 6 -0.000000147 0.000001060 -0.000001098 28 6 -0.000000028 -0.000001113 -0.000001528 29 6 -0.000000334 0.000001481 -0.000000363 30 6 -0.000000155 0.000000768 -0.000001183 31 6 -0.000000139 0.000001147 -0.000000636 32 1 0.000000255 -0.000001334 -0.000002108 33 1 0.000000302 -0.000001441 0.000001626 34 1 0.000000377 -0.000002481 0.000001002 35 1 -0.000000406 0.000002122 -0.000002622 36 1 -0.000000327 0.000001705 -0.000002962 37 1 -0.000000226 0.000000705 -0.000004328 38 1 -0.000000363 0.000001798 0.000001840 39 1 -0.000000505 0.000003252 0.000000754 40 1 0.000000151 -0.000001152 -0.000000211 41 1 -0.000000704 0.000004085 0.000000874 42 1 0.000000507 -0.000002694 0.000003639 43 1 0.000000742 -0.000004235 -0.000002278 44 1 -0.000000131 0.000001538 0.000006356 45 1 0.000000434 -0.000003042 -0.000002494 46 1 -0.000000247 0.000001591 -0.000000400 47 1 0.000000296 -0.000001783 -0.000002042 48 1 -0.000000494 0.000002888 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001760 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 0.000000069 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.09D-11 DEPred=-4.23D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.33580368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896710D-03 Quartic linear search produced a step of -0.70301. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 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2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 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D46 -2.97184 0.00000 0.00000 -0.00000 0.00000 -2.97184 D47 1.20419 0.00000 0.00000 -0.00000 0.00000 1.20419 D48 -3.07065 0.00000 0.00001 -0.00000 0.00000 -3.07064 D49 0.06470 0.00000 0.00001 -0.00000 0.00000 0.06470 D50 1.14975 0.00000 0.00001 -0.00000 0.00000 1.14975 D51 -1.99809 0.00000 0.00001 -0.00001 0.00000 -1.99809 D52 -0.96893 0.00000 0.00001 -0.00000 0.00000 -0.96893 D53 2.16642 -0.00000 0.00001 -0.00001 0.00000 2.16642 D54 1.11854 -0.00000 0.00000 0.00000 0.00001 1.11855 D55 -0.98378 -0.00000 0.00000 0.00000 0.00001 -0.98377 D56 -3.07159 -0.00000 0.00000 0.00000 0.00001 -3.07158 D57 -1.07227 0.00000 0.00000 0.00000 0.00001 -1.07227 D58 3.10859 0.00000 0.00000 0.00000 0.00001 3.10860 D59 1.02078 0.00000 0.00000 0.00000 0.00001 1.02079 D60 -3.12404 0.00000 0.00000 0.00000 0.00001 -3.12403 D61 1.05683 0.00000 0.00000 0.00000 0.00001 1.05684 D62 -1.03098 0.00000 0.00000 0.00000 0.00001 -1.03097 D63 1.93015 0.00000 0.00001 -0.00000 0.00001 1.93016 D64 -1.22183 0.00000 0.00001 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0.00000 -3.14080 D83 3.13449 -0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 -0.00000 0.00000 0.00000 0.00408 D89 -2.92651 0.00000 0.00005 0.00002 0.00006 -2.92645 D90 0.21672 0.00000 0.00005 0.00002 0.00006 0.21678 D91 0.22980 0.00000 0.00005 0.00002 0.00007 0.22987 D92 -2.91015 0.00000 0.00005 0.00002 0.00007 -2.91008 D93 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00001 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00001 -3.11906 D105 3.13274 -0.00000 -0.00000 0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.099083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702618 2.596036 2 9 0 -3.549737 -0.996927 1.767331 3 9 0 -6.992068 -0.956249 -1.398025 4 8 0 -0.814856 0.235593 -1.266428 5 7 0 -2.117995 2.018924 0.700398 6 7 0 1.555446 -1.053178 0.250013 7 7 0 -1.848161 2.725555 -0.421945 8 7 0 -3.657561 3.572037 0.623952 9 7 0 8.632063 0.992261 -1.669891 10 6 0 -1.513918 -0.222738 -0.135138 11 6 0 -0.878889 -1.581459 0.288222 12 6 0 -1.366038 0.817233 1.003264 13 6 0 -2.998719 -0.432976 -0.467660 14 6 0 -0.818771 -2.562060 -0.887471 15 6 0 0.489169 -1.409249 0.897572 16 6 0 -3.943087 -0.804524 0.487835 17 6 0 -3.470893 -0.248769 -1.767164 18 6 0 2.658563 -0.984789 1.075109 19 6 0 -5.286271 -0.986591 0.208986 20 6 0 -4.810132 -0.420913 -2.100103 21 6 0 -3.202418 2.529635 1.300638 22 6 0 2.416984 -1.301261 2.383383 23 6 0 -5.695603 -0.786912 -1.100027 24 6 0 3.953519 -0.574077 0.498797 25 6 0 -2.798458 3.644442 -0.421818 26 6 0 5.151770 -0.726385 1.207589 27 6 0 3.989657 -0.016940 -0.785335 28 6 0 6.357033 -0.323176 0.655825 29 6 0 5.189561 0.387768 -1.348597 30 6 0 6.378883 0.237070 -0.626869 31 6 0 7.624966 0.654453 -1.203880 32 1 0 -1.530682 -1.998290 1.060837 33 1 0 -0.311721 1.081043 1.105863 34 1 0 -1.733454 0.429176 1.952130 35 1 0 -0.159699 -2.178727 -1.667173 36 1 0 -1.814755 -2.714490 -1.309944 37 1 0 -0.436475 -3.527466 -0.547838 38 1 0 -1.011848 1.182590 -1.366730 39 1 0 -2.757873 0.030834 -2.532847 40 1 0 -5.983272 -1.271823 0.986484 41 1 0 -5.164112 -0.275488 -3.113356 42 1 0 -3.611555 2.120418 2.212919 43 1 0 3.101846 -1.308124 3.218282 44 1 0 -2.866352 4.390500 -1.200312 45 1 0 5.152441 -1.174271 2.195038 46 1 0 3.063230 0.096809 -1.335519 47 1 0 7.280180 -0.445873 1.210560 48 1 0 5.209103 0.820817 -2.342221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600383 4.266424 6.292516 0.000000 5 N 5.073549 3.504795 6.083718 2.957507 0.000000 6 N 2.560131 5.326191 8.705482 3.094972 4.809867 7 N 5.960937 4.641676 6.400640 2.825028 1.353436 8 N 7.158809 4.711090 5.976010 4.773507 2.188211 9 N 9.348242 12.812791 15.747510 9.485758 11.056041 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108516 6.372227 2.392219 3.829887 12 C 3.662989 2.939986 6.368959 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920977 4.117741 6.399132 2.823205 5.019435 15 C 1.745161 4.152018 7.838615 3.014777 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368680 17 C 6.250863 3.613670 3.610466 2.745884 3.614088 18 C 2.534430 6.246784 9.962524 4.363114 5.654928 19 C 6.542097 2.333259 2.343746 4.864580 4.394609 20 C 7.399415 4.108216 2.353794 4.133793 4.587288 21 C 5.942310 3.574223 5.813399 4.189620 1.340555 22 C 1.715645 6.006155 10.146346 5.111539 5.867035 23 C 7.497148 3.587561 1.341007 4.989479 4.890146 24 C 3.981740 7.621471 11.115299 5.148687 6.605118 25 C 7.097839 5.186434 6.301246 4.033397 2.089188 26 C 4.705954 8.723687 12.422353 6.530450 7.787390 27 C 4.968838 8.019909 11.038840 4.835139 6.607236 28 C 6.079920 9.991670 13.521005 7.446024 8.792810 29 C 6.287146 9.380923 12.255649 6.006907 7.762694 30 C 6.759631 10.287489 13.446227 7.222113 8.782572 31 C 8.190714 11.680288 14.706792 8.450440 10.020645 32 H 2.775464 2.361873 6.079358 3.304362 4.075888 33 H 3.335185 3.903876 7.419370 2.568209 2.075246 34 H 3.345031 2.316637 6.387172 3.352673 2.059612 35 H 4.387731 4.968383 6.946090 2.533528 5.201980 36 H 4.787807 3.928080 5.468432 3.115234 5.151567 37 H 3.827753 4.632067 7.092939 3.849696 5.928580 38 H 5.213104 4.584051 6.351272 0.972456 2.489184 39 H 6.457842 4.491645 4.493392 2.328317 3.849133 40 H 6.948558 2.570483 2.608283 5.836133 5.084411 41 H 8.352201 5.191126 2.597541 4.752723 5.393318 42 H 5.821962 3.149637 5.825175 4.845611 2.128084 43 H 2.452567 6.815105 11.105008 6.151117 6.682494 44 H 8.044087 6.188561 6.756356 4.634249 3.130033 45 H 4.439711 8.714487 12.666758 7.041172 8.080203 46 H 4.897771 7.386154 10.110483 3.881183 5.889361 47 H 6.780734 10.858211 14.517654 8.492907 9.729398 48 H 7.108155 9.844282 12.366004 6.147186 8.023675 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695643 12.765258 0.000000 10 C 3.202962 2.981008 4.423996 10.333084 0.000000 11 C 2.491290 4.471487 5.864491 10.045718 1.558402 12 C 3.549773 2.430093 3.603318 10.350769 1.548989 13 C 4.651895 3.361874 4.203073 11.779294 1.536036 14 C 3.034386 5.406961 6.926057 10.127371 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509288 4.204506 4.387977 12.884821 2.574380 17 C 5.475414 3.645473 4.511190 12.166806 2.548321 18 C 1.379249 6.026474 7.801386 6.864871 4.410784 19 C 6.842164 5.098893 4.858599 14.183303 3.864265 20 C 6.814938 4.635703 4.969159 13.523119 3.842576 21 C 6.047945 2.199929 1.323503 12.298069 3.533843 22 C 2.314101 6.502044 7.984030 7.766369 4.791466 23 C 7.380462 5.253573 5.111375 14.448953 4.328487 24 C 2.458086 6.737568 8.668014 5.389378 5.515267 25 C 6.440145 1.321899 1.355336 11.800362 4.085010 26 C 3.735946 7.973099 9.819438 4.831777 6.818208 27 C 2.840971 6.460144 8.564274 4.832479 5.545669 28 C 4.873687 8.819385 10.745501 3.509287 7.911231 29 C 4.223585 7.473518 9.607397 3.509909 6.839725 30 C 5.069438 8.597605 10.649730 2.595194 7.921460 31 C 6.470616 9.728361 11.796129 1.159968 9.242882 32 H 3.327891 4.961265 5.978547 10.939911 2.140846 33 H 2.962042 2.720159 4.199039 9.365039 2.164534 34 H 3.988914 3.304957 3.917118 10.994546 2.197698 35 H 2.807879 5.334180 7.110244 9.346136 2.829652 36 H 4.068375 5.512146 6.830542 11.090788 2.771191 37 H 3.275121 6.411629 7.883618 10.194377 3.500348 38 H 3.768755 1.993183 4.083145 9.650552 1.934902 39 H 5.246342 3.541893 4.828554 11.462970 2.713067 40 H 7.577761 5.921304 5.385475 15.026325 4.725859 41 H 7.554437 5.219720 5.571410 13.929294 4.711315 42 H 6.373587 3.227732 2.152703 12.893996 3.924772 43 H 3.356631 7.350128 8.731328 7.731061 5.807647 44 H 7.161660 2.101098 2.150310 11.999254 4.923987 45 H 4.090986 8.430046 10.129753 5.633764 7.125691 46 H 2.471800 5.645059 7.815738 5.650269 4.742711 47 H 5.836442 9.800492 11.667128 3.491821 8.899261 48 H 4.856001 7.557808 9.746031 3.492575 7.152568 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167457 3.088194 1.393861 3.839498 4.492045 17 C 3.566393 3.638962 1.394844 3.627524 4.912191 18 C 3.672706 4.410199 5.889777 4.293175 2.217647 19 C 4.448052 4.387812 2.448925 4.862395 5.831681 20 C 4.744010 4.798507 2.438489 4.688917 6.168099 21 C 4.829583 2.528447 3.456217 6.032823 5.413417 22 C 3.915481 4.550165 6.181602 4.770557 2.436343 23 C 5.075360 5.073682 2.792551 5.194211 6.529097 24 C 4.940782 5.521586 7.020510 5.352435 3.585841 25 C 5.612392 3.475024 4.082590 6.531206 6.171634 26 C 6.159970 6.701218 8.326045 6.588348 4.722527 27 C 5.225226 5.707749 7.007953 5.441420 4.126029 28 C 7.353704 7.814542 9.423607 7.673755 5.972422 29 C 6.586586 6.977934 8.276328 6.709260 5.510737 30 C 7.537883 7.935850 9.402858 7.727177 6.302620 31 C 8.918588 9.259380 10.704541 9.041170 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863492 4.224627 3.071148 35 H 2.167379 4.190735 3.542106 1.090530 2.755185 36 H 2.171114 4.245626 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224362 2.424007 2.714045 3.780129 3.754696 39 H 3.753465 3.880684 2.130287 3.631870 4.938106 40 H 5.161218 5.067868 3.424289 5.643447 6.474511 41 H 5.624894 5.706659 3.422489 5.391194 7.023713 42 H 4.987567 2.864246 3.752452 6.271974 5.568180 43 H 4.950375 5.420833 7.181152 5.813845 3.495998 44 H 6.467615 4.458130 4.880597 7.254554 7.021234 45 H 6.338667 6.919320 8.607026 6.861720 4.846106 46 H 4.581857 5.060369 6.146632 4.726549 3.725681 47 H 8.289190 8.740452 10.415007 8.629774 6.866141 48 H 7.053637 7.377314 8.512010 7.063669 6.143877 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510820 4.147652 6.837627 4.230602 4.780744 22 C 6.655100 7.280239 1.367515 8.010441 8.550313 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253534 9.142172 25 C 4.683049 4.173633 7.310926 5.294676 4.836381 26 C 9.123627 9.133870 2.510060 10.488928 10.501124 27 C 8.072774 7.528449 2.483907 9.379326 8.906632 28 C 10.312729 10.122477 3.780504 11.670746 11.502619 29 C 9.391448 8.693897 3.763537 10.679794 10.060446 30 C 10.434105 9.927457 4.269713 11.758904 11.304751 31 C 11.781780 11.146801 5.704915 13.091572 12.513643 32 H 2.751928 3.850044 4.310123 3.981663 4.820213 33 H 4.138133 4.472477 3.618176 5.461287 5.724490 34 H 2.923808 4.160703 4.696624 4.203030 5.158410 35 H 4.565799 3.833894 4.109525 5.587746 4.990377 36 H 3.377836 3.005266 5.356390 4.164638 3.854495 37 H 4.558877 4.630800 4.321855 5.527147 5.584718 38 H 3.997524 2.873333 4.912436 5.045684 4.187603 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411908 4.633993 7.088815 4.058809 5.147534 43 H 7.572320 8.317319 2.212292 8.917385 9.574536 44 H 5.567538 4.712707 8.037161 6.062610 5.266650 45 H 9.261743 9.535067 2.740360 10.627622 10.875139 46 H 7.295581 6.557477 2.672964 8.559990 7.927323 47 H 11.252230 11.157565 4.654903 12.617893 12.535420 48 H 9.716662 8.764533 4.630725 10.951177 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886638 0.000000 23 C 4.793605 8.843799 0.000000 24 C 7.841136 2.537992 9.783000 0.000000 25 C 2.091132 7.715567 5.337632 8.014526 0.000000 26 C 8.966760 3.031836 11.090278 1.400496 9.217658 27 C 7.909632 3.763450 9.720914 1.400251 7.721164 28 C 9.996871 4.411926 12.188688 2.421671 10.036250 29 C 9.057117 4.946481 10.951186 2.421943 8.676018 30 C 10.038549 5.208140 12.127062 2.794185 9.791619 31 C 11.270367 6.619392 13.398727 4.229411 10.871955 32 H 4.832630 4.221261 4.845961 5.693920 5.970423 33 H 3.239211 3.840998 6.110761 4.615216 3.884415 34 H 2.644660 4.517358 5.147151 5.954859 4.136157 35 H 6.343084 4.880189 5.736292 4.917813 6.513313 36 H 6.020099 5.791847 4.338272 6.412947 6.495572 37 H 6.910556 4.657282 5.956004 5.393514 7.551895 38 H 3.705129 5.655949 5.087990 5.587570 3.185207 39 H 4.597525 7.261056 3.369265 7.389151 4.185242 40 H 4.720479 8.515662 2.161347 9.973189 6.024618 41 H 5.585722 9.420158 2.144185 9.811626 5.310983 42 H 1.080328 6.933991 4.875596 8.211508 3.150494 43 H 7.625582 1.079879 9.813998 2.942749 8.520083 44 H 3.135364 8.552933 5.900874 8.604919 1.080400 45 H 9.182731 2.744873 11.344055 2.162148 9.658402 46 H 7.219856 4.025229 8.806451 2.146489 6.912303 47 H 10.897093 5.075222 13.184312 3.404368 10.998830 48 H 9.324386 5.884767 11.092360 3.404938 8.705276 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804002 6.148841 8.073790 7.527304 8.390852 33 H 5.755595 4.825355 6.829835 6.063754 6.962674 34 H 7.021109 6.359775 8.228147 7.669723 8.514584 35 H 6.211703 4.761104 7.162903 5.941630 7.047791 36 H 7.669615 6.422086 8.738463 7.660675 8.735788 37 H 6.492770 5.654277 7.607104 6.900910 7.786339 38 H 6.947049 5.176094 7.788354 6.252163 7.487610 39 H 8.782180 6.970311 9.663046 8.043106 9.335716 40 H 11.150585 10.206537 12.381131 11.534256 12.557967 41 H 11.193359 9.448705 12.122120 10.523917 11.818886 42 H 9.268810 8.446080 10.381158 9.651224 10.555579 43 H 2.929760 4.299339 4.258233 5.300093 5.283160 44 H 9.811768 8.161042 10.523062 8.996755 10.151561 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276949 3.312128 0.000000 34 H 9.878824 2.593861 1.778320 0.000000 35 H 8.297141 3.058463 4.282399 4.730456 0.000000 36 H 10.023440 2.492838 4.743555 4.531046 1.775913 37 H 9.105255 2.474572 4.897822 4.856647 1.774434 38 H 8.654478 4.034882 2.571810 3.478963 3.480643 39 H 10.486104 4.305567 4.508526 4.617698 3.518815 40 H 13.917341 4.512078 6.141395 4.678336 6.463620 41 H 12.964235 5.796012 6.571734 6.158337 5.545982 42 H 11.835665 4.756163 3.632462 2.540782 6.741889 43 H 6.623129 5.156667 4.671496 5.291642 5.938291 44 H 11.136688 6.907493 4.774630 5.187816 7.120300 45 H 4.583694 6.828584 6.010808 7.074291 6.644128 46 H 4.597578 5.588917 4.280112 5.824713 3.959208 47 H 2.675652 8.947832 7.744637 9.086321 8.163083 48 H 2.675797 8.059334 6.514330 8.172755 6.186839 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815213 0.000000 39 H 3.149884 4.689419 2.394780 0.000000 40 H 4.973068 6.181346 6.023025 4.948314 0.000000 41 H 4.518764 6.285523 4.734764 2.494156 4.297952 42 H 6.246230 7.042835 4.522377 5.255229 4.317000 43 H 6.830495 5.623954 6.644432 8.318930 9.355298 44 H 7.183228 8.308082 3.709120 4.560056 6.823428 45 H 7.949780 6.655591 7.499297 9.293990 11.201528 46 H 5.630168 5.099387 4.217363 5.943331 9.439495 47 H 9.706565 8.493230 8.834707 10.723938 13.291034 48 H 7.930862 7.348464 6.307352 8.008315 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043178 0.000000 43 H 10.463366 7.604960 0.000000 44 H 5.541740 4.166382 9.360431 0.000000 45 H 11.636930 9.362848 2.295624 10.334221 0.000000 46 H 8.425466 7.825546 4.765756 7.322159 4.294797 47 H 13.175192 11.234788 4.715178 11.495866 2.455002 48 H 10.459452 10.012106 6.316021 8.902785 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275257028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854055826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000002 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 3.22D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3433 459. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000554 -0.000003335 -0.000002185 2 9 0.000000371 -0.000002193 -0.000000344 3 9 -0.000000286 0.000001942 0.000000427 4 8 -0.000000268 0.000001542 0.000000658 5 7 0.000000243 -0.000000901 0.000003129 6 7 -0.000000049 -0.000000342 -0.000001624 7 7 -0.000000117 0.000000525 0.000004106 8 7 0.000000256 -0.000000673 0.000005555 9 7 -0.000000345 0.000001898 -0.000000486 10 6 -0.000000016 0.000000233 0.000000145 11 6 0.000000028 -0.000000406 -0.000001754 12 6 0.000000237 -0.000001294 0.000001502 13 6 -0.000000092 0.000000627 0.000000232 14 6 -0.000000261 0.000001162 -0.000002992 15 6 0.000000187 -0.000001176 -0.000001846 16 6 0.000000089 -0.000000569 -0.000000135 17 6 -0.000000385 0.000002332 0.000000564 18 6 0.000000243 -0.000001444 -0.000001699 19 6 0.000000040 -0.000000160 0.000000016 20 6 -0.000000439 0.000002784 0.000000618 21 6 0.000000389 -0.000001642 0.000004053 22 6 0.000000495 -0.000003275 -0.000002087 23 6 -0.000000312 0.000001520 0.000000354 24 6 0.000000100 -0.000000769 -0.000001488 25 6 0.000000037 0.000000588 0.000005283 26 6 0.000000249 -0.000001684 -0.000001901 27 6 -0.000000160 0.000000806 -0.000000799 28 6 0.000000156 -0.000001031 -0.000001697 29 6 -0.000000264 0.000001578 -0.000000533 30 6 -0.000000131 0.000000621 -0.000000968 31 6 -0.000000242 0.000001299 -0.000000707 32 1 0.000000186 -0.000001347 -0.000002108 33 1 0.000000276 -0.000001448 0.000001568 34 1 0.000000462 -0.000002483 0.000001039 35 1 -0.000000413 0.000002114 -0.000002667 36 1 -0.000000331 0.000001685 -0.000002969 37 1 -0.000000188 0.000000685 -0.000004323 38 1 -0.000000263 0.000001738 0.000001873 39 1 -0.000000565 0.000003276 0.000000739 40 1 0.000000186 -0.000001141 -0.000000212 41 1 -0.000000675 0.000004091 0.000000878 42 1 0.000000554 -0.000002791 0.000003615 43 1 0.000000681 -0.000004253 -0.000002246 44 1 -0.000000158 0.000001597 0.000006375 45 1 0.000000452 -0.000002945 -0.000002501 46 1 -0.000000289 0.000001582 -0.000000451 47 1 0.000000258 -0.000001736 -0.000002025 48 1 -0.000000481 0.000002811 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000041 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -7.05D-11 DEPred=-2.10D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.66503467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 -0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 -0.00000 -0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 -0.00001 -0.00001 -0.75684 D7 1.35651 0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02819 0.00000 0.00000 0.00000 0.00000 -1.02818 D11 1.05799 0.00000 0.00000 0.00000 0.00000 1.05800 D12 3.12129 -0.00000 0.00000 0.00000 0.00000 3.12129 D13 1.97289 0.00000 0.00000 0.00002 0.00002 1.97291 D14 -2.22412 0.00000 0.00000 0.00002 0.00002 -2.22410 D15 -0.16082 0.00000 0.00000 0.00001 0.00001 -0.16081 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02890 -0.00000 0.00000 -0.00001 -0.00001 -3.02891 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13862 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0.00000 0.00000 1.20419 D48 -3.07064 0.00000 0.00000 0.00000 0.00000 -3.07064 D49 0.06470 -0.00000 0.00000 0.00001 0.00001 0.06471 D50 1.14975 0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99809 0.00000 0.00000 0.00001 0.00001 -1.99808 D52 -0.96893 0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 0.00000 0.00000 0.00001 0.00001 2.16643 D54 1.11855 -0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98377 -0.00000 0.00000 -0.00001 -0.00001 -0.98377 D56 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D57 -1.07227 0.00000 0.00000 -0.00001 -0.00001 -1.07227 D58 3.10860 0.00000 0.00000 -0.00001 -0.00001 3.10860 D59 1.02079 0.00000 0.00000 -0.00001 -0.00001 1.02079 D60 -3.12403 -0.00000 0.00000 -0.00001 -0.00001 -3.12403 D61 1.05684 -0.00000 0.00000 -0.00001 -0.00001 1.05683 D62 -1.03097 -0.00000 0.00000 -0.00001 -0.00001 -1.03098 D63 1.93016 -0.00000 0.00000 -0.00001 -0.00001 1.93015 D64 -1.22182 -0.00000 0.00000 -0.00001 -0.00001 -1.22183 D65 -2.17107 -0.00000 0.00000 -0.00001 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-0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 -0.00001 -0.00001 -3.12330 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92645 -0.00000 0.00000 -0.00008 -0.00008 -2.92653 D90 0.21678 -0.00000 0.00000 -0.00008 -0.00008 0.21670 D91 0.22987 -0.00000 0.00000 -0.00008 -0.00008 0.22979 D92 -2.91008 -0.00000 0.00000 -0.00008 -0.00008 -2.91017 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00001 -0.00001 -3.11906 D105 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00001 0.00001 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13373 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.434579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702622 2.596027 2 9 0 -3.549743 -0.996932 1.767323 3 9 0 -6.992065 -0.956253 -1.398044 4 8 0 -0.814857 0.235610 -1.266422 5 7 0 -2.118001 2.018921 0.700422 6 7 0 1.555446 -1.053177 0.250006 7 7 0 -1.848173 2.725561 -0.421916 8 7 0 -3.657557 3.572045 0.624007 9 7 0 8.632068 0.992238 -1.669902 10 6 0 -1.513920 -0.222733 -0.135137 11 6 0 -0.878889 -1.581456 0.288209 12 6 0 -1.366042 0.817227 1.003275 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818767 -2.562045 -0.887492 15 6 0 0.489168 -1.409249 0.897562 16 6 0 -3.943090 -0.804526 0.487826 17 6 0 -3.470891 -0.248761 -1.767169 18 6 0 2.658562 -0.984789 1.075105 19 6 0 -5.286273 -0.986596 0.208973 20 6 0 -4.810127 -0.420908 -2.100113 21 6 0 -3.202415 2.529632 1.300677 22 6 0 2.416980 -1.301266 2.383378 23 6 0 -5.695602 -0.786913 -1.100041 24 6 0 3.953519 -0.574079 0.498793 25 6 0 -2.798464 3.644454 -0.421772 26 6 0 5.151759 -0.726302 1.207623 27 6 0 3.989671 -0.017031 -0.785377 28 6 0 6.357023 -0.323099 0.655857 29 6 0 5.189576 0.387671 -1.348640 30 6 0 6.378886 0.237057 -0.626876 31 6 0 7.624969 0.654435 -1.203890 32 1 0 -1.530682 -1.998296 1.060821 33 1 0 -0.311725 1.081039 1.105875 34 1 0 -1.733455 0.429161 1.952137 35 1 0 -0.159699 -2.178701 -1.667193 36 1 0 -1.814751 -2.714478 -1.309964 37 1 0 -0.436464 -3.527453 -0.547870 38 1 0 -1.011854 1.182607 -1.366718 39 1 0 -2.757869 0.030847 -2.532849 40 1 0 -5.983275 -1.271832 0.986468 41 1 0 -5.164105 -0.275480 -3.113366 42 1 0 -3.611546 2.120408 2.212957 43 1 0 3.101839 -1.308135 3.218279 44 1 0 -2.866361 4.390522 -1.200257 45 1 0 5.152423 -1.174113 2.195105 46 1 0 3.063253 0.096654 -1.335589 47 1 0 7.280161 -0.445728 1.210622 48 1 0 5.209127 0.820650 -2.342295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600377 4.266424 6.292516 0.000000 5 N 5.073538 3.504788 6.083726 2.957508 0.000000 6 N 2.560131 5.326197 8.705481 3.094974 4.809872 7 N 5.960929 4.641666 6.400641 2.825029 1.353436 8 N 7.158795 4.711088 5.976046 4.773517 2.188211 9 N 9.348245 12.812800 15.747510 9.485761 11.056061 10 C 3.851189 2.891940 5.669485 1.406617 2.467404 11 C 2.834613 3.108522 6.372225 2.392218 3.829887 12 C 3.662979 2.939983 6.368964 2.406991 1.449562 13 C 5.014518 2.369989 4.133550 2.419561 2.855147 14 C 3.920980 4.117749 6.399128 2.823204 5.019435 15 C 1.745161 4.152023 7.838613 3.014775 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368679 17 C 6.250858 3.613670 3.610466 2.745884 3.614097 18 C 2.534430 6.246789 9.962524 4.363114 5.654929 19 C 6.542096 2.333259 2.343746 4.864580 4.394611 20 C 7.399411 4.108215 2.353794 4.133793 4.587298 21 C 5.942296 3.574221 5.813427 4.189627 1.340555 22 C 1.715644 6.006157 10.146344 5.111535 5.867029 23 C 7.497146 3.587561 1.341007 4.989480 4.890153 24 C 3.981741 7.621478 11.115298 5.148688 6.605124 25 C 7.097828 5.186427 6.301262 4.033404 2.089188 26 C 4.705954 8.723684 12.422353 6.530443 7.787356 27 C 4.968842 8.019928 11.038841 4.835154 6.607295 28 C 6.079921 9.991668 13.521004 7.446017 8.792785 29 C 6.287150 9.380941 12.255649 6.006920 7.762751 30 C 6.759634 10.287497 13.446227 7.222116 8.782587 31 C 8.190717 11.680296 14.706791 8.450443 10.020663 32 H 2.775465 2.361881 6.079356 3.304361 4.075888 33 H 3.335175 3.903875 7.419374 2.568207 2.075246 34 H 3.345018 2.316635 6.387179 3.352672 2.059613 35 H 4.387737 4.968388 6.946081 2.533525 5.201978 36 H 4.787809 3.928087 5.468427 3.115238 5.151571 37 H 3.827758 4.632080 7.092938 3.849694 5.928580 38 H 5.213100 4.584047 6.351270 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328318 3.849144 40 H 6.948558 2.570483 2.608283 5.836133 5.084410 41 H 8.352196 5.191126 2.597541 4.752723 5.393330 42 H 5.821944 3.149637 5.825210 4.845618 2.128084 43 H 2.452565 6.815106 11.105005 6.151113 6.682487 44 H 8.044077 6.188554 6.756372 4.634257 3.130034 45 H 4.439710 8.714476 12.666759 7.041159 8.080137 46 H 4.897777 7.386184 10.110486 3.881215 5.889468 47 H 6.780734 10.858203 14.517652 8.492896 9.729350 48 H 7.108160 9.844307 12.366005 6.147207 8.023763 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695669 12.765277 0.000000 10 C 3.202964 2.981007 4.424004 10.333089 0.000000 11 C 2.491290 4.471486 5.864497 10.045716 1.558402 12 C 3.549777 2.430094 3.603319 10.350783 1.548989 13 C 4.651896 3.361871 4.203090 11.779297 1.536036 14 C 3.034383 5.406960 6.926068 10.127358 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546890 16 C 5.509291 4.204500 4.387989 12.884826 2.574380 17 C 5.475413 3.645478 4.511222 12.166805 2.548321 18 C 1.379250 6.026478 7.801384 6.864872 4.410785 19 C 6.842166 5.098888 4.858619 14.183306 3.864265 20 C 6.814936 4.635708 4.969197 13.523117 3.842575 21 C 6.047948 2.199928 1.323503 12.298086 3.533849 22 C 2.314101 6.502041 7.984018 7.766373 4.791464 23 C 7.380462 5.253574 5.111408 14.448953 4.328487 24 C 2.458085 6.737579 8.668016 5.389379 5.515270 25 C 6.440152 1.321899 1.355337 11.800387 4.085015 26 C 3.735953 7.973068 9.819391 4.831777 6.818201 27 C 2.840962 6.460212 8.564340 4.832480 5.545686 28 C 4.873692 8.819363 10.745463 3.509287 7.911226 29 C 4.223578 7.473584 9.607462 3.509909 6.839739 30 C 5.069438 8.597625 10.649743 2.595194 7.921464 31 C 6.470615 9.728385 11.796145 1.159968 9.242887 32 H 3.327891 4.961263 5.978553 10.939910 2.140846 33 H 2.962046 2.720160 4.199035 9.365055 2.164533 34 H 3.988916 3.304957 3.917119 10.994558 2.197698 35 H 2.807878 5.334177 7.110252 9.346124 2.829650 36 H 4.068373 5.512148 6.830560 11.090777 2.771194 37 H 3.275111 6.411628 7.883629 10.194353 3.500348 38 H 3.768760 1.993185 4.083153 9.650564 1.934901 39 H 5.246340 3.541902 4.828588 11.462968 2.713068 40 H 7.577764 5.921298 5.385489 15.026329 4.725859 41 H 7.554433 5.219728 5.571454 13.929289 4.711314 42 H 6.373588 3.227731 2.152703 12.894008 3.924778 43 H 3.356631 7.350125 8.731313 7.731071 5.807644 44 H 7.161668 2.101098 2.150310 11.999282 4.923991 45 H 4.091000 8.429983 10.129665 5.633763 7.125678 46 H 2.471782 5.645180 7.815858 5.650269 4.742742 47 H 5.836449 9.800446 11.667060 3.491821 8.899250 48 H 4.855990 7.557911 9.746137 3.492575 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900030 3.870701 2.495206 0.000000 16 C 3.167459 3.088195 1.393861 3.839501 4.492047 17 C 3.566389 3.638966 1.394845 3.627516 4.912188 18 C 3.672707 4.410200 5.889778 4.293174 2.217647 19 C 4.448053 4.387814 2.448926 4.862395 5.831682 20 C 4.744006 4.798512 2.438489 4.688909 6.168096 21 C 4.829587 2.528447 3.456232 6.032831 5.413416 22 C 3.915480 4.550159 6.181600 4.770557 2.436343 23 C 5.075358 5.073686 2.792552 5.194207 6.529096 24 C 4.940782 5.521591 7.020512 5.352431 3.585841 25 C 5.612395 3.475025 4.082598 6.531212 6.171635 26 C 6.159978 6.701192 8.326040 6.588372 4.722532 27 C 5.225216 5.707794 7.007964 5.441379 4.126024 28 C 7.353710 7.814523 9.423604 7.673772 5.972426 29 C 6.586577 6.977976 8.276337 6.709223 5.510733 30 C 7.537882 7.935861 9.402860 7.727167 6.302619 31 C 8.918586 9.259393 10.704544 9.041158 7.719751 32 H 1.093397 2.820920 2.634699 2.149549 2.110314 33 H 2.842381 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224626 3.071146 35 H 2.167379 4.190733 3.542101 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726326 38 H 3.224362 2.424008 2.714043 3.780127 3.754697 39 H 3.753460 3.880690 2.130288 3.631860 4.938102 40 H 5.161220 5.067869 3.424289 5.643449 6.474512 41 H 5.624888 5.706665 3.422490 5.391183 7.023708 42 H 4.987571 2.864245 3.752469 6.271982 5.568177 43 H 4.950374 5.420827 7.181149 5.813845 3.495997 44 H 6.467619 4.458132 4.880604 7.254560 7.021236 45 H 6.338684 6.919269 8.607019 6.861770 4.846118 46 H 4.581840 5.060450 6.146651 4.726474 3.725670 47 H 8.289199 8.740416 10.414999 8.629805 6.866146 48 H 7.053623 7.377377 8.512024 7.063610 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369989 0.000000 18 C 6.630174 6.796356 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510831 4.147677 6.837624 4.230620 4.780774 22 C 6.655100 7.280235 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899978 7.769317 1.475714 9.253536 9.142170 25 C 4.683050 4.173652 7.310928 5.294682 4.836403 26 C 9.123624 9.133867 2.510061 10.488926 10.501122 27 C 8.072787 7.528452 2.483908 9.379335 8.906632 28 C 10.312727 10.122474 3.780505 11.670745 11.502617 29 C 9.391460 8.693900 3.763538 10.679802 10.060446 30 C 10.434109 9.927456 4.269714 11.758908 11.304750 31 C 11.781785 11.146800 5.704917 13.091575 12.513641 32 H 2.751930 3.850040 4.310124 3.981664 4.820209 33 H 4.138133 4.472480 3.618176 5.461289 5.724494 34 H 2.923811 4.160709 4.696622 4.203035 5.158416 35 H 4.565798 3.833882 4.109528 5.587743 4.990364 36 H 3.377839 3.005262 5.356390 4.164639 3.854488 37 H 4.558884 4.630794 4.321848 5.527152 5.584712 38 H 3.997521 2.873333 4.912439 5.045682 4.187602 39 H 3.350683 1.082981 6.586849 3.865954 2.145485 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411925 4.634020 7.088809 4.058834 5.147568 43 H 7.572319 8.317315 2.212293 8.917384 9.574532 44 H 5.567539 4.712726 8.037164 6.062615 5.266671 45 H 9.261736 9.535064 2.740363 10.627618 10.875138 46 H 7.295602 6.557485 2.672965 8.560005 7.927325 47 H 11.252223 11.157560 4.654904 12.617889 12.535416 48 H 9.716679 8.764537 4.630725 10.951188 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793631 8.843797 0.000000 24 C 7.841138 2.537994 9.783001 0.000000 25 C 2.091133 7.715560 5.337647 8.014533 0.000000 26 C 8.966716 3.031832 11.090276 1.400496 9.217618 27 C 7.909691 3.763458 9.720917 1.400251 7.721234 28 C 9.996836 4.411925 12.188686 2.421671 10.036219 29 C 9.057174 4.946489 10.951189 2.421944 8.676087 30 C 10.038560 5.208144 12.127063 2.794187 9.791637 31 C 11.270380 6.619396 13.398727 4.229412 10.871977 32 H 4.832634 4.221261 4.845959 5.693921 5.970425 33 H 3.239207 3.840992 6.110764 4.615222 3.884414 34 H 2.644660 4.517351 5.147157 5.954862 4.136158 35 H 6.343089 4.880194 5.736283 4.917812 6.513316 36 H 6.020113 5.791847 4.338269 6.412944 6.495583 37 H 6.910564 4.657281 5.956003 5.393503 7.551900 38 H 3.705136 5.655947 5.087988 5.587576 3.185214 39 H 4.597551 7.261052 3.369265 7.389149 4.185266 40 H 4.720492 8.515663 2.161347 9.973193 6.024619 41 H 5.585755 9.420153 2.144186 9.811622 5.311010 42 H 1.080328 6.933975 4.875629 8.211506 3.150495 43 H 7.625567 1.079879 9.813996 2.942754 8.520075 44 H 3.135364 8.552927 5.900888 8.604928 1.080400 45 H 9.182650 2.744862 11.344054 2.162149 9.658325 46 H 7.219964 4.025241 8.806458 2.146489 6.912428 47 H 10.897031 5.075218 13.184309 3.404368 10.998772 48 H 9.324479 5.884776 11.092365 3.404938 8.705388 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148833 8.073796 7.527297 8.390852 33 H 5.755562 4.825412 6.829811 6.063804 6.962687 34 H 7.021081 6.359815 8.228127 7.669760 8.514593 35 H 6.211732 4.761060 7.162925 5.941589 7.047783 36 H 7.669639 6.422050 8.738481 7.660641 8.735780 37 H 6.492799 5.654214 7.607123 6.900852 7.786320 38 H 6.947034 5.176131 7.788344 6.252198 7.487620 39 H 8.782177 6.970312 9.663043 8.043106 9.335714 40 H 11.150583 10.206547 12.381129 11.534265 12.557972 41 H 11.193357 9.448701 12.122116 10.523912 11.818882 42 H 9.268763 8.446132 10.381120 9.651274 10.555586 43 H 2.929751 4.299355 4.258231 5.300109 5.283169 44 H 9.811729 8.161116 10.523031 8.996829 10.151582 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276963 3.312127 0.000000 34 H 9.878834 2.593860 1.778320 0.000000 35 H 8.297131 3.058463 4.282397 4.730455 0.000000 36 H 10.023430 2.492837 4.743556 4.531047 1.775912 37 H 9.105232 2.474574 4.897819 4.856646 1.774433 38 H 8.654489 4.034882 2.571811 3.478964 3.480639 39 H 10.486102 4.305563 4.508530 4.617703 3.518800 40 H 13.917345 4.512080 6.141396 4.678340 6.463618 41 H 12.964230 5.796006 6.571738 6.158344 5.545966 42 H 11.835675 4.756167 3.632456 2.540781 6.741894 43 H 6.623139 5.156665 4.671490 5.291633 5.938295 44 H 11.136712 6.907496 4.774629 5.187817 7.120304 45 H 4.583693 6.828600 6.010745 7.074238 6.644185 46 H 4.597578 5.588903 4.280215 5.824785 3.959119 47 H 2.675653 8.947842 7.744593 9.086284 8.163121 48 H 2.675797 8.059322 6.514406 8.172812 6.186773 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815210 0.000000 39 H 3.149878 4.689410 2.394783 0.000000 40 H 4.973070 6.181353 6.023022 4.948314 0.000000 41 H 4.518754 6.285514 4.734764 2.494154 4.297952 42 H 6.246244 7.042843 4.522382 5.255255 4.317020 43 H 6.830494 5.623952 6.644430 8.318926 9.355298 44 H 7.183240 8.308088 3.709127 4.560081 6.823428 45 H 7.949828 6.655658 7.499268 9.293988 11.201524 46 H 5.630101 5.099281 4.217435 5.943335 9.439511 47 H 9.706596 8.493270 8.834685 10.723934 13.291029 48 H 7.930807 7.348378 6.307405 8.008316 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043214 0.000000 43 H 10.463361 7.604940 0.000000 44 H 5.541768 4.166383 9.360425 0.000000 45 H 11.636931 9.362764 2.295592 10.334144 0.000000 46 H 8.425461 7.825643 4.765777 7.322290 4.294798 47 H 13.175190 11.234724 4.715168 11.495806 2.454999 48 H 10.459445 10.012190 6.316041 8.902906 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627301 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 3103.0267456129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846255489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3027. 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 3.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3351 2937. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000406 -0.000003422 -0.000002450 2 9 0.000000322 -0.000002194 -0.000000482 3 9 -0.000000352 0.000001940 0.000000426 4 8 -0.000000264 0.000001700 0.000000472 5 7 0.000000166 -0.000000931 0.000003243 6 7 0.000000243 -0.000000466 -0.000001447 7 7 0.000000216 0.000000578 0.000003694 8 7 0.000000159 -0.000001066 0.000005325 9 7 -0.000000409 0.000001916 -0.000000498 10 6 -0.000000038 0.000000099 0.000000308 11 6 0.000000127 -0.000000479 -0.000001658 12 6 0.000000119 -0.000001217 0.000001305 13 6 -0.000000142 0.000000729 -0.000000164 14 6 -0.000000270 0.000001030 -0.000003126 15 6 0.000000062 -0.000001151 -0.000001502 16 6 0.000000014 -0.000000614 0.000000301 17 6 -0.000000319 0.000002373 0.000000655 18 6 -0.000000052 -0.000001493 -0.000001865 19 6 0.000000121 -0.000000139 0.000000077 20 6 -0.000000571 0.000002731 0.000000672 21 6 0.000000376 -0.000001439 0.000004124 22 6 0.000000632 -0.000003056 -0.000001977 23 6 -0.000000154 0.000001572 0.000000182 24 6 0.000000248 -0.000000825 -0.000001429 25 6 -0.000000040 0.000000626 0.000005821 26 6 0.000000379 -0.000001614 -0.000001970 27 6 -0.000000158 0.000000959 -0.000001019 28 6 -0.000000011 -0.000001108 -0.000001579 29 6 -0.000000297 0.000001498 -0.000000378 30 6 -0.000000135 0.000000695 -0.000001125 31 6 -0.000000172 0.000001262 -0.000000671 32 1 0.000000281 -0.000001394 -0.000002112 33 1 0.000000295 -0.000001439 0.000001559 34 1 0.000000405 -0.000002469 0.000001039 35 1 -0.000000426 0.000002114 -0.000002591 36 1 -0.000000360 0.000001703 -0.000002966 37 1 -0.000000228 0.000000694 -0.000004316 38 1 -0.000000262 0.000001803 0.000001841 39 1 -0.000000485 0.000003282 0.000000785 40 1 0.000000179 -0.000001157 -0.000000205 41 1 -0.000000704 0.000004090 0.000000893 42 1 0.000000513 -0.000002670 0.000003669 43 1 0.000000727 -0.000004235 -0.000002273 44 1 -0.000000123 0.000001528 0.000006360 45 1 0.000000441 -0.000003054 -0.000002508 46 1 -0.000000254 0.000001620 -0.000000385 47 1 0.000000287 -0.000001805 -0.000002064 48 1 -0.000000491 0.000002894 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000066 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 2.82D-11 DEPred=-3.43D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.95437231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55893 0.44107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.908088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702623 2.596029 2 9 0 -3.549739 -0.996925 1.767329 3 9 0 -6.992068 -0.956247 -1.398031 4 8 0 -0.814857 0.235601 -1.266427 5 7 0 -2.117997 2.018922 0.700410 6 7 0 1.555446 -1.053178 0.250009 7 7 0 -1.848170 2.725556 -0.421932 8 7 0 -3.657559 3.572039 0.623982 9 7 0 8.632066 0.992255 -1.669892 10 6 0 -1.513919 -0.222736 -0.135139 11 6 0 -0.878889 -1.581458 0.288213 12 6 0 -1.366038 0.817230 1.003268 13 6 0 -2.998720 -0.432974 -0.467662 14 6 0 -0.818769 -2.562052 -0.887485 15 6 0 0.489169 -1.409250 0.897565 16 6 0 -3.943088 -0.804522 0.487832 17 6 0 -3.470893 -0.248766 -1.767166 18 6 0 2.658563 -0.984791 1.075106 19 6 0 -5.286273 -0.986589 0.208982 20 6 0 -4.810131 -0.420910 -2.100107 21 6 0 -3.202415 2.529633 1.300660 22 6 0 2.416982 -1.301267 2.383379 23 6 0 -5.695604 -0.786910 -1.100031 24 6 0 3.953519 -0.574080 0.498795 25 6 0 -2.798464 3.644446 -0.421795 26 6 0 5.151764 -0.726340 1.207608 27 6 0 3.989665 -0.016991 -0.785358 28 6 0 6.357027 -0.323133 0.655845 29 6 0 5.189570 0.387715 -1.348619 30 6 0 6.378885 0.237065 -0.626871 31 6 0 7.624968 0.654447 -1.203882 32 1 0 -1.530682 -1.998295 1.060826 33 1 0 -0.311721 1.081041 1.105866 34 1 0 -1.733452 0.429168 1.952133 35 1 0 -0.159698 -2.178713 -1.667185 36 1 0 -1.814752 -2.714483 -1.309958 37 1 0 -0.436469 -3.527460 -0.547858 38 1 0 -1.011853 1.182598 -1.366726 39 1 0 -2.757872 0.030838 -2.532849 40 1 0 -5.983274 -1.271821 0.986479 41 1 0 -5.164111 -0.275485 -3.113360 42 1 0 -3.611546 2.120414 2.212942 43 1 0 3.101842 -1.308134 3.218279 44 1 0 -2.866362 4.390508 -1.200285 45 1 0 5.152431 -1.174185 2.195076 46 1 0 3.063243 0.096722 -1.335558 47 1 0 7.280169 -0.445792 1.210597 48 1 0 5.209117 0.820727 -2.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073544 3.504788 6.083720 2.957508 0.000000 6 N 2.560131 5.326194 8.705483 3.094974 4.809870 7 N 5.960935 4.641667 6.400635 2.825028 1.353436 8 N 7.158801 4.711083 5.976024 4.773512 2.188211 9 N 9.348243 12.812794 15.747511 9.485760 11.056049 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662984 2.939983 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117749 6.399132 2.823203 5.019435 15 C 1.745161 4.152021 7.838614 3.014777 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246786 9.962525 4.363115 5.654928 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587293 21 C 5.942302 3.574218 5.813412 4.189624 1.340555 22 C 1.715644 6.006156 10.146345 5.111539 5.867033 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115299 5.148689 6.605120 25 C 7.097835 5.186425 6.301248 4.033401 2.089188 26 C 4.705954 8.723684 12.422354 6.530447 7.787370 27 C 4.968841 8.019919 11.038842 4.835149 6.607268 28 C 6.079920 9.991668 13.521005 7.446021 8.792795 29 C 6.287148 9.380932 12.255651 6.006916 7.762724 30 C 6.759633 10.287492 13.446228 7.222116 8.782579 31 C 8.190715 11.680291 14.706793 8.450443 10.020653 32 H 2.775465 2.361881 6.079357 3.304361 4.075889 33 H 3.335182 3.903875 7.419372 2.568207 2.075247 34 H 3.345024 2.316635 6.387176 3.352672 2.059612 35 H 4.387734 4.968389 6.946089 2.533525 5.201978 36 H 4.787808 3.928088 5.468432 3.115234 5.151569 37 H 3.827756 4.632078 7.092941 3.849694 5.928580 38 H 5.213104 4.584048 6.351269 0.972456 2.489185 39 H 6.457839 4.491645 4.493391 2.328317 3.849140 40 H 6.948557 2.570483 2.608283 5.836133 5.084407 41 H 8.352198 5.191126 2.597541 4.752723 5.393324 42 H 5.821951 3.149634 5.825195 4.845616 2.128084 43 H 2.452566 6.815104 11.105006 6.151117 6.682491 44 H 8.044083 6.188552 6.756355 4.634253 3.130033 45 H 4.439710 8.714480 12.666758 7.041166 8.080166 46 H 4.897774 7.386171 10.110486 3.881202 5.889420 47 H 6.780734 10.858205 14.517653 8.492902 9.729370 48 H 7.108158 9.844295 12.366007 6.147199 8.023722 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695657 12.765266 0.000000 10 C 3.202963 2.981007 4.424000 10.333086 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549774 2.430094 3.603318 10.350773 1.548989 13 C 4.651896 3.361870 4.203080 11.779295 1.536036 14 C 3.034384 5.406960 6.926062 10.127365 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204499 4.387979 12.884823 2.574380 17 C 5.475414 3.645473 4.511206 12.166807 2.548321 18 C 1.379249 6.026478 7.801385 6.864871 4.410785 19 C 6.842166 5.098885 4.858604 14.183305 3.864265 20 C 6.814938 4.635702 4.969177 13.523119 3.842576 21 C 6.047946 2.199929 1.323503 12.298074 3.533846 22 C 2.314101 6.502045 7.984024 7.766371 4.791465 23 C 7.380463 5.253569 5.111388 14.448954 4.328487 24 C 2.458086 6.737576 8.668015 5.389378 5.515269 25 C 6.440149 1.321899 1.355336 11.800376 4.085012 26 C 3.735950 7.973084 9.819412 4.831778 6.818204 27 C 2.840967 6.460183 8.564311 4.832479 5.545679 28 C 4.873690 8.819375 10.745479 3.509287 7.911228 29 C 4.223581 7.473555 9.607433 3.509909 6.839733 30 C 5.069438 8.597617 10.649737 2.595193 7.921462 31 C 6.470616 9.728375 11.796137 1.159968 9.242884 32 H 3.327891 4.961264 5.978550 10.939910 2.140846 33 H 2.962043 2.720161 4.199038 9.365044 2.164534 34 H 3.988913 3.304957 3.917118 10.994548 2.197698 35 H 2.807878 5.334177 7.110248 9.346130 2.829651 36 H 4.068374 5.512144 6.830551 11.090783 2.771192 37 H 3.275116 6.411627 7.883623 10.194366 3.500348 38 H 3.768760 1.993184 4.083150 9.650559 1.934901 39 H 5.246342 3.541897 4.828574 11.462970 2.713067 40 H 7.577763 5.921295 5.385475 15.026327 4.725859 41 H 7.554436 5.219721 5.571432 13.929294 4.711314 42 H 6.373586 3.227732 2.152703 12.893997 3.924776 43 H 3.356631 7.350130 8.731322 7.731066 5.807646 44 H 7.161666 2.101098 2.150310 11.999271 4.923988 45 H 4.090994 8.430013 10.129704 5.633764 7.125684 46 H 2.471790 5.645127 7.815805 5.650269 4.742729 47 H 5.836446 9.800468 11.667090 3.491821 8.899255 48 H 4.855995 7.557866 9.746089 3.492574 7.152581 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492046 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410199 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831682 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829585 2.528447 3.456225 6.032827 5.413416 22 C 3.915481 4.550162 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194211 6.529097 24 C 4.940782 5.521587 7.020511 5.352433 3.585841 25 C 5.612393 3.475025 4.082592 6.531208 6.171635 26 C 6.159974 6.701202 8.326042 6.588362 4.722530 27 C 5.225221 5.707773 7.007960 5.441397 4.126026 28 C 7.353708 7.814530 9.423606 7.673765 5.972424 29 C 6.586581 6.977955 8.276334 6.709240 5.510735 30 C 7.537883 7.935854 9.402860 7.727172 6.302620 31 C 8.918587 9.259384 10.704543 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863494 4.224627 3.071146 35 H 2.167379 4.190734 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753461 3.880687 2.130288 3.631862 4.938104 40 H 5.161221 5.067868 3.424289 5.643452 6.474512 41 H 5.624891 5.706663 3.422489 5.391188 7.023711 42 H 4.987570 2.864246 3.752463 6.271980 5.568177 43 H 4.950375 5.420831 7.181151 5.813845 3.495998 44 H 6.467616 4.458131 4.880597 7.254555 7.021236 45 H 6.338676 6.919291 8.607022 6.861748 4.846112 46 H 4.581848 5.060412 6.146643 4.726507 3.725675 47 H 8.289195 8.740430 10.415003 8.629792 6.866144 48 H 7.053630 7.377346 8.512019 7.063637 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147666 6.837624 4.230608 4.780760 22 C 6.655099 7.280237 1.367515 8.010441 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769318 1.475714 9.253535 9.142172 25 C 4.683044 4.173641 7.310929 5.294673 4.836388 26 C 9.123625 9.133869 2.510061 10.488927 10.501124 27 C 8.072781 7.528452 2.483908 9.379332 8.906634 28 C 10.312727 10.122476 3.780504 11.670745 11.502619 29 C 9.391455 8.693900 3.763538 10.679799 10.060448 30 C 10.434107 9.927458 4.269713 11.758906 11.304752 31 C 11.781783 11.146802 5.704916 13.091574 12.513644 32 H 2.751930 3.850041 4.310123 3.981664 4.820210 33 H 4.138133 4.472479 3.618176 5.461287 5.724492 34 H 2.923810 4.160707 4.696621 4.203033 5.158414 35 H 4.565801 3.833888 4.109526 5.587748 4.990372 36 H 3.377842 3.005263 5.356390 4.164643 3.854491 37 H 4.558883 4.630796 4.321852 5.527153 5.584715 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411917 4.634011 7.088810 4.058822 5.147555 43 H 7.572319 8.317318 2.212293 8.917384 9.574534 44 H 5.567532 4.712714 8.037166 6.062604 5.266655 45 H 9.261739 9.535066 2.740361 10.627620 10.875139 46 H 7.295593 6.557483 2.672965 8.559999 7.927326 47 H 11.252226 11.157564 4.654903 12.617891 12.535419 48 H 9.716672 8.764537 4.630725 10.951184 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793617 8.843797 0.000000 24 C 7.841136 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337634 8.014532 0.000000 26 C 8.966734 3.031833 11.090277 1.400496 9.217638 27 C 7.909664 3.763455 9.720917 1.400251 7.721204 28 C 9.996849 4.411925 12.188687 2.421671 10.036235 29 C 9.057146 4.946485 10.951189 2.421943 8.676058 30 C 10.038553 5.208142 12.127064 2.794186 9.791630 31 C 11.270371 6.619394 13.398728 4.229411 10.871967 32 H 4.832633 4.221261 4.845961 5.693920 5.970424 33 H 3.239209 3.840996 6.110762 4.615218 3.884415 34 H 2.644659 4.517353 5.147155 5.954858 4.136157 35 H 6.343087 4.880191 5.736290 4.917812 6.513314 36 H 6.020107 5.791847 4.338273 6.412946 6.495575 37 H 6.910561 4.657282 5.956006 5.393509 7.551896 38 H 3.705133 5.655951 5.087987 5.587576 3.185211 39 H 4.597541 7.261055 3.369265 7.389152 4.185255 40 H 4.720482 8.515662 2.161347 9.973191 6.024611 41 H 5.585741 9.420155 2.144185 9.811625 5.310994 42 H 1.080328 6.933981 4.875615 8.211504 3.150495 43 H 7.625574 1.079879 9.813997 2.942751 8.520082 44 H 3.135364 8.552933 5.900874 8.604928 1.080400 45 H 9.182685 2.744866 11.344054 2.162148 9.658362 46 H 7.219915 4.025236 8.806457 2.146489 6.912374 47 H 10.897056 5.075219 13.184311 3.404368 10.998800 48 H 9.324435 5.884772 11.092365 3.404938 8.705339 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073793 7.527301 8.390852 33 H 5.755575 4.825384 6.829819 6.063778 6.962678 34 H 7.021090 6.359794 8.228133 7.669740 8.514585 35 H 6.211719 4.761080 7.162916 5.941608 7.047787 36 H 7.669628 6.422066 8.738474 7.660657 8.735785 37 H 6.492787 5.654243 7.607116 6.900879 7.786330 38 H 6.947043 5.176117 7.788351 6.252184 7.487618 39 H 8.782180 6.970314 9.663046 8.043108 9.335717 40 H 11.150584 10.206543 12.381130 11.534262 12.557970 41 H 11.193360 9.448705 12.122120 10.523918 11.818886 42 H 9.268781 8.446106 10.381133 9.651248 10.555578 43 H 2.929754 4.299348 4.258231 5.300101 5.283164 44 H 9.811749 8.161086 10.523048 8.996799 10.151575 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276953 3.312129 0.000000 34 H 9.878826 2.593862 1.778320 0.000000 35 H 8.297136 3.058463 4.282397 4.730455 0.000000 36 H 10.023435 2.492838 4.743555 4.531047 1.775913 37 H 9.105245 2.474573 4.897820 4.856647 1.774434 38 H 8.654486 4.034882 2.571811 3.478964 3.480640 39 H 10.486105 4.305564 4.508529 4.617701 3.518806 40 H 13.917343 4.512080 6.141395 4.678338 6.463623 41 H 12.964235 5.796008 6.571736 6.158342 5.545975 42 H 11.835665 4.756167 3.632458 2.540781 6.741893 43 H 6.623133 5.156666 4.671494 5.291636 5.938292 44 H 11.136704 6.907493 4.774630 5.187816 7.120301 45 H 4.583693 6.828592 6.010772 7.074259 6.644159 46 H 4.597578 5.588909 4.280166 5.824750 3.959158 47 H 2.675653 8.947837 7.744610 9.086297 8.163105 48 H 2.675797 8.059328 6.514368 8.172783 6.186804 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149877 4.689411 2.394781 0.000000 40 H 4.973075 6.181354 6.023021 4.948314 0.000000 41 H 4.518758 6.285518 4.734763 2.494155 4.297952 42 H 6.246240 7.042840 4.522381 5.255247 4.317009 43 H 6.830494 5.623953 6.644434 8.318928 9.355297 44 H 7.183231 8.308083 3.709123 4.560068 6.823419 45 H 7.949806 6.655629 7.499283 9.293990 11.201525 46 H 5.630131 5.099329 4.217405 5.943335 9.439505 47 H 9.706583 8.493253 8.834697 10.723937 13.291030 48 H 7.930832 7.348418 6.307383 8.008318 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043201 0.000000 43 H 10.463364 7.604947 0.000000 44 H 5.541749 4.166382 9.360432 0.000000 45 H 11.636932 9.362798 2.295605 10.334182 0.000000 46 H 8.425466 7.825598 4.765768 7.322234 4.294798 47 H 13.175193 11.234748 4.715171 11.495836 2.455000 48 H 10.459451 10.012150 6.316031 8.902854 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0272061494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850860533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.22D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2284 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3292 556. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003382 -0.000002244 2 9 0.000000381 -0.000002215 -0.000000346 3 9 -0.000000323 0.000001937 0.000000412 4 8 -0.000000282 0.000001625 0.000000595 5 7 0.000000132 -0.000000853 0.000003310 6 7 -0.000000052 -0.000000398 -0.000001624 7 7 0.000000034 0.000000566 0.000003864 8 7 0.000000288 -0.000000814 0.000005556 9 7 -0.000000214 0.000001913 -0.000000555 10 6 -0.000000023 0.000000177 0.000000130 11 6 0.000000001 -0.000000357 -0.000001731 12 6 0.000000250 -0.000001373 0.000001410 13 6 -0.000000083 0.000000648 0.000000247 14 6 -0.000000252 0.000001136 -0.000003001 15 6 0.000000218 -0.000001190 -0.000001807 16 6 0.000000081 -0.000000543 -0.000000130 17 6 -0.000000380 0.000002327 0.000000555 18 6 0.000000152 -0.000001467 -0.000001709 19 6 0.000000004 -0.000000169 -0.000000014 20 6 -0.000000469 0.000002782 0.000000618 21 6 0.000000283 -0.000001579 0.000004042 22 6 0.000000470 -0.000003189 -0.000001969 23 6 -0.000000245 0.000001510 0.000000396 24 6 0.000000153 -0.000000777 -0.000001465 25 6 -0.000000004 0.000000621 0.000005441 26 6 0.000000353 -0.000001662 -0.000001885 27 6 -0.000000157 0.000000875 -0.000000899 28 6 0.000000133 -0.000000874 -0.000001908 29 6 0.000000024 0.000001489 -0.000000426 30 6 0.000000065 0.000000675 -0.000001088 31 6 -0.000000752 0.000001166 -0.000000473 32 1 0.000000204 -0.000001371 -0.000002107 33 1 0.000000288 -0.000001432 0.000001566 34 1 0.000000443 -0.000002476 0.000001053 35 1 -0.000000424 0.000002105 -0.000002630 36 1 -0.000000345 0.000001695 -0.000002966 37 1 -0.000000200 0.000000676 -0.000004315 38 1 -0.000000247 0.000001732 0.000001857 39 1 -0.000000535 0.000003297 0.000000764 40 1 0.000000199 -0.000001148 -0.000000214 41 1 -0.000000682 0.000004092 0.000000887 42 1 0.000000570 -0.000002756 0.000003598 43 1 0.000000679 -0.000004244 -0.000002259 44 1 -0.000000130 0.000001578 0.000006376 45 1 0.000000432 -0.000002922 -0.000002474 46 1 -0.000000312 0.000001535 -0.000000459 47 1 0.000000208 -0.000001716 -0.000002011 48 1 -0.000000511 0.000002752 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000099 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 4.59D-11 DEPred=-1.91D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.40968040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27639 0.72361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 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=-4.423671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702620 2.596028 2 9 0 -3.549742 -0.996931 1.767325 3 9 0 -6.992066 -0.956247 -1.398039 4 8 0 -0.814857 0.235608 -1.266423 5 7 0 -2.118001 2.018921 0.700419 6 7 0 1.555447 -1.053178 0.250007 7 7 0 -1.848174 2.725560 -0.421920 8 7 0 -3.657563 3.572038 0.623999 9 7 0 8.632069 0.992242 -1.669899 10 6 0 -1.513919 -0.222733 -0.135137 11 6 0 -0.878888 -1.581457 0.288210 12 6 0 -1.366041 0.817228 1.003273 13 6 0 -2.998720 -0.432971 -0.467664 14 6 0 -0.818767 -2.562047 -0.887491 15 6 0 0.489169 -1.409249 0.897563 16 6 0 -3.943089 -0.804525 0.487828 17 6 0 -3.470891 -0.248760 -1.767168 18 6 0 2.658563 -0.984789 1.075105 19 6 0 -5.286273 -0.986592 0.208975 20 6 0 -4.810128 -0.420905 -2.100111 21 6 0 -3.202418 2.529629 1.300672 22 6 0 2.416981 -1.301263 2.383378 23 6 0 -5.695602 -0.786909 -1.100038 24 6 0 3.953520 -0.574080 0.498793 25 6 0 -2.798469 3.644449 -0.421779 26 6 0 5.151761 -0.726311 1.207619 27 6 0 3.989671 -0.017023 -0.785373 28 6 0 6.357025 -0.323107 0.655855 29 6 0 5.189576 0.387680 -1.348636 30 6 0 6.378887 0.237058 -0.626875 31 6 0 7.624970 0.654437 -1.203887 32 1 0 -1.530681 -1.998296 1.060822 33 1 0 -0.311724 1.081040 1.105873 34 1 0 -1.733454 0.429162 1.952136 35 1 0 -0.159697 -2.178704 -1.667190 36 1 0 -1.814751 -2.714478 -1.309964 37 1 0 -0.436466 -3.527455 -0.547867 38 1 0 -1.011853 1.182606 -1.366719 39 1 0 -2.757870 0.030846 -2.532849 40 1 0 -5.983275 -1.271828 0.986471 41 1 0 -5.164107 -0.275477 -3.113364 42 1 0 -3.611549 2.120406 2.212953 43 1 0 3.101840 -1.308131 3.218279 44 1 0 -2.866368 4.390514 -1.200265 45 1 0 5.152426 -1.174131 2.195098 46 1 0 3.063252 0.096669 -1.335583 47 1 0 7.280164 -0.445744 1.210617 48 1 0 5.209127 0.820666 -2.342287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600378 4.266424 6.292516 0.000000 5 N 5.073538 3.504787 6.083721 2.957508 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809873 7 N 5.960929 4.641666 6.400635 2.825029 1.353436 8 N 7.158795 4.711083 5.976028 4.773514 2.188211 9 N 9.348244 12.812799 15.747511 9.485762 11.056060 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662979 2.939983 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117749 6.399131 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614094 18 C 2.534430 6.246789 9.962525 4.363115 5.654930 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587294 21 C 5.942296 3.574217 5.813416 4.189625 1.340555 22 C 1.715644 6.006157 10.146345 5.111536 5.867029 23 C 7.497146 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621478 11.115300 5.148690 6.605125 25 C 7.097829 5.186424 6.301249 4.033402 2.089188 26 C 4.705954 8.723684 12.422354 6.530445 7.787361 27 C 4.968842 8.019927 11.038843 4.835155 6.607292 28 C 6.079921 9.991669 13.521005 7.446019 8.792790 29 C 6.287149 9.380940 12.255651 6.006921 7.762748 30 C 6.759634 10.287497 13.446228 7.222117 8.782588 31 C 8.190716 11.680296 14.706793 8.450444 10.020663 32 H 2.775465 2.361882 6.079358 3.304361 4.075888 33 H 3.335175 3.903875 7.419372 2.568207 2.075246 34 H 3.345018 2.316635 6.387177 3.352672 2.059612 35 H 4.387736 4.968388 6.946086 2.533526 5.201979 36 H 4.787810 3.928087 5.468430 3.115236 5.151569 37 H 3.827760 4.632078 7.092940 3.849695 5.928580 38 H 5.213100 4.584048 6.351269 0.972456 2.489186 39 H 6.457837 4.491645 4.493391 2.328317 3.849142 40 H 6.948558 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393326 42 H 5.821945 3.149634 5.825200 4.845617 2.128084 43 H 2.452566 6.815105 11.105006 6.151114 6.682487 44 H 8.044078 6.188550 6.756356 4.634254 3.130033 45 H 4.439710 8.714477 12.666759 7.041162 8.080145 46 H 4.897776 7.386182 10.110488 3.881213 5.889460 47 H 6.780733 10.858204 14.517653 8.492899 9.729356 48 H 7.108160 9.844305 12.366007 6.147207 8.023757 6 7 8 9 10 6 N 0.000000 7 N 5.129813 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612381 10.695669 12.765280 0.000000 10 C 3.202965 2.981007 4.424001 10.333089 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549778 2.430094 3.603318 10.350781 1.548989 13 C 4.651897 3.361869 4.203082 11.779297 1.536036 14 C 3.034383 5.406960 6.926064 10.127360 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509291 4.204498 4.387980 12.884826 2.574380 17 C 5.475414 3.645474 4.511211 12.166806 2.548321 18 C 1.379249 6.026480 7.801386 6.864872 4.410785 19 C 6.842167 5.098884 4.858606 14.183306 3.864265 20 C 6.814937 4.635702 4.969183 13.523118 3.842575 21 C 6.047949 2.199929 1.323503 12.298086 3.533848 22 C 2.314101 6.502042 7.984020 7.766372 4.791464 23 C 7.380463 5.253568 5.111392 14.448954 4.328487 24 C 2.458086 6.737581 8.668020 5.389379 5.515271 25 C 6.440153 1.321899 1.355336 11.800389 4.085013 26 C 3.735952 7.973074 9.819400 4.831777 6.818202 27 C 2.840964 6.460209 8.564338 4.832479 5.545686 28 C 4.873691 8.819369 10.745471 3.509287 7.911227 29 C 4.223579 7.473581 9.607460 3.509909 6.839739 30 C 5.069438 8.597627 10.649747 2.595193 7.921465 31 C 6.470616 9.728386 11.796149 1.159968 9.242887 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962047 2.720161 4.199037 9.365053 2.164533 34 H 3.988916 3.304957 3.917118 10.994556 2.197698 35 H 2.807877 5.334178 7.110250 9.346125 2.829651 36 H 4.068373 5.512145 6.830553 11.090778 2.771192 37 H 3.275114 6.411628 7.883625 10.194358 3.500348 38 H 3.768762 1.993185 4.083151 9.650564 1.934901 39 H 5.246341 3.541898 4.828579 11.462969 2.713067 40 H 7.577765 5.921294 5.385477 15.026330 4.725859 41 H 7.554435 5.219722 5.571438 13.929291 4.711314 42 H 6.373589 3.227732 2.152703 12.894008 3.924778 43 H 3.356631 7.350126 8.731316 7.731069 5.807644 44 H 7.161670 2.101098 2.150310 11.999285 4.923989 45 H 4.090998 8.429992 10.129678 5.633763 7.125680 46 H 2.471784 5.645171 7.815850 5.650268 4.742740 47 H 5.836449 9.800454 11.667072 3.491821 8.899252 48 H 4.855991 7.557905 9.746132 3.492574 7.152590 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839502 4.492047 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410200 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862397 5.831683 20 C 4.744007 4.798510 2.438489 4.688912 6.168097 21 C 4.829586 2.528447 3.456227 6.032828 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194209 6.529097 24 C 4.940782 5.521591 7.020512 5.352432 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171636 26 C 6.159977 6.701195 8.326041 6.588370 4.722532 27 C 5.225218 5.707791 7.007964 5.441383 4.126025 28 C 7.353710 7.814526 9.423605 7.673771 5.972425 29 C 6.586579 6.977973 8.276338 6.709227 5.510734 30 C 7.537883 7.935861 9.402861 7.727169 6.302620 31 C 8.918586 9.259392 10.704545 9.041160 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863495 4.224627 3.071146 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780128 3.754698 39 H 3.753461 3.880688 2.130288 3.631861 4.938103 40 H 5.161221 5.067868 3.424289 5.643451 6.474513 41 H 5.624890 5.706663 3.422490 5.391186 7.023710 42 H 4.987570 2.864245 3.752466 6.271981 5.568177 43 H 4.950374 5.420827 7.181150 5.813847 3.495998 44 H 6.467617 4.458131 4.880598 7.254557 7.021236 45 H 6.338681 6.919275 8.607020 6.861765 4.846116 46 H 4.581842 5.060444 6.146650 4.726482 3.725672 47 H 8.289198 8.740421 10.415001 8.629802 6.866146 48 H 7.053626 7.377372 8.512025 7.063617 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796357 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147670 6.837626 4.230611 4.780765 22 C 6.655100 7.280236 1.367515 8.010441 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769318 1.475714 9.253537 9.142172 25 C 4.683044 4.173643 7.310930 5.294673 4.836391 26 C 9.123624 9.133868 2.510061 10.488927 10.501124 27 C 8.072787 7.528453 2.483908 9.379335 8.906634 28 C 10.312728 10.122475 3.780505 11.670746 11.502618 29 C 9.391460 8.693901 3.763538 10.679803 10.060448 30 C 10.434110 9.927458 4.269714 11.758908 11.304751 31 C 11.781785 11.146802 5.704916 13.091576 12.513643 32 H 2.751931 3.850041 4.310124 3.981665 4.820211 33 H 4.138133 4.472479 3.618177 5.461288 5.724492 34 H 2.923811 4.160708 4.696622 4.203034 5.158415 35 H 4.565800 3.833886 4.109527 5.587746 4.990369 36 H 3.377840 3.005262 5.356390 4.164641 3.854490 37 H 4.558883 4.630795 4.321851 5.527153 5.584714 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411919 4.634015 7.088811 4.058826 5.147560 43 H 7.572319 8.317316 2.212293 8.917384 9.574533 44 H 5.567532 4.712716 8.037167 6.062604 5.266658 45 H 9.261737 9.535065 2.740362 10.627619 10.875139 46 H 7.295601 6.557485 2.672965 8.560005 7.927327 47 H 11.252225 11.157562 4.654904 12.617890 12.535418 48 H 9.716679 8.764539 4.630725 10.951189 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793621 8.843797 0.000000 24 C 7.841140 2.537993 9.783002 0.000000 25 C 2.091132 7.715561 5.337635 8.014536 0.000000 26 C 8.966723 3.031832 11.090277 1.400496 9.217627 27 C 7.909689 3.763458 9.720918 1.400251 7.721232 28 C 9.996842 4.411924 12.188687 2.421671 10.036227 29 C 9.057171 4.946488 10.951190 2.421943 8.676086 30 C 10.038562 5.208143 12.127064 2.794186 9.791641 31 C 11.270382 6.619395 13.398728 4.229411 10.871980 32 H 4.832633 4.221261 4.845962 5.693920 5.970424 33 H 3.239208 3.840992 6.110762 4.615223 3.884415 34 H 2.644659 4.517350 5.147156 5.954862 4.136157 35 H 6.343088 4.880193 5.736288 4.917811 6.513315 36 H 6.020108 5.791848 4.338271 6.412944 6.495577 37 H 6.910561 4.657284 5.956005 5.393506 7.551897 38 H 3.705135 5.655948 5.087987 5.587577 3.185212 39 H 4.597545 7.261052 3.369265 7.389150 4.185258 40 H 4.720483 8.515663 2.161347 9.973193 6.024611 41 H 5.585746 9.420154 2.144185 9.811624 5.310997 42 H 1.080328 6.933977 4.875620 8.211508 3.150495 43 H 7.625569 1.079879 9.813996 2.942753 8.520077 44 H 3.135364 8.552929 5.900875 8.604933 1.080400 45 H 9.182661 2.744863 11.344055 2.162149 9.658337 46 H 7.219956 4.025239 8.806459 2.146489 6.912420 47 H 10.897040 5.075218 13.184310 3.404368 10.998783 48 H 9.324473 5.884775 11.092366 3.404938 8.705382 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148834 8.073795 7.527298 8.390852 33 H 5.755567 4.825408 6.829815 6.063800 6.962686 34 H 7.021084 6.359812 8.228129 7.669757 8.514592 35 H 6.211728 4.761063 7.162922 5.941593 7.047783 36 H 7.669636 6.422053 8.738479 7.660644 8.735781 37 H 6.492798 5.654223 7.607123 6.900860 7.786324 38 H 6.947038 5.176130 7.788347 6.252197 7.487621 39 H 8.782178 6.970313 9.663044 8.043108 9.335715 40 H 11.150584 10.206548 12.381130 11.534266 12.557973 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268770 8.446129 10.381126 9.651272 10.555587 43 H 2.929752 4.299353 4.258230 5.300106 5.283167 44 H 9.811738 8.161114 10.523040 8.996828 10.151586 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276962 3.312129 0.000000 34 H 9.878833 2.593861 1.778320 0.000000 35 H 8.297131 3.058463 4.282397 4.730455 0.000000 36 H 10.023431 2.492837 4.743555 4.531047 1.775913 37 H 9.105237 2.474573 4.897820 4.856647 1.774434 38 H 8.654490 4.034882 2.571811 3.478964 3.480640 39 H 10.486103 4.305564 4.508528 4.617702 3.518803 40 H 13.917346 4.512082 6.141395 4.678339 6.463621 41 H 12.964233 5.796009 6.571736 6.158343 5.545972 42 H 11.835676 4.756167 3.632457 2.540781 6.741894 43 H 6.623137 5.156666 4.671490 5.291633 5.938294 44 H 11.136716 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828598 6.010752 7.074244 6.644178 46 H 4.597578 5.588905 4.280206 5.824778 3.959127 47 H 2.675653 8.947840 7.744599 9.086288 8.163116 48 H 2.675796 8.059324 6.514399 8.172807 6.186780 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149877 4.689411 2.394782 0.000000 40 H 4.973073 6.181354 6.023021 4.948314 0.000000 41 H 4.518757 6.285516 4.734763 2.494155 4.297952 42 H 6.246241 7.042841 4.522382 5.255251 4.317012 43 H 6.830495 5.623955 6.644431 8.318926 9.355298 44 H 7.183233 8.308085 3.709125 4.560071 6.823418 45 H 7.949823 6.655653 7.499273 9.293989 11.201525 46 H 5.630108 5.099294 4.217430 5.943335 9.439511 47 H 9.706593 8.493268 8.834689 10.723935 13.291030 48 H 7.930812 7.348389 6.307402 8.008318 11.862926 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463363 7.604942 0.000000 44 H 5.541753 4.166382 9.360427 0.000000 45 H 11.636932 9.362774 2.295595 10.334157 0.000000 46 H 8.425463 7.825636 4.765775 7.322282 4.294798 47 H 13.175192 11.234732 4.715168 11.495818 2.454999 48 H 10.459448 10.012185 6.316038 8.902900 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0269809130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848608274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2.89D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000495 -0.000003369 -0.000002279 2 9 0.000000357 -0.000002199 -0.000000429 3 9 -0.000000337 0.000001939 0.000000420 4 8 -0.000000246 0.000001593 0.000000572 5 7 0.000000255 -0.000000904 0.000003160 6 7 0.000000098 -0.000000416 -0.000001554 7 7 -0.000000041 0.000000530 0.000004003 8 7 0.000000204 -0.000000758 0.000005424 9 7 -0.000000340 0.000001900 -0.000000500 10 6 -0.000000045 0.000000200 0.000000222 11 6 0.000000084 -0.000000409 -0.000001715 12 6 0.000000224 -0.000001251 0.000001437 13 6 -0.000000100 0.000000650 0.000000154 14 6 -0.000000255 0.000001123 -0.000003005 15 6 0.000000104 -0.000001199 -0.000001741 16 6 0.000000108 -0.000000582 0.000000064 17 6 -0.000000400 0.000002329 0.000000530 18 6 0.000000230 -0.000001442 -0.000001751 19 6 0.000000019 -0.000000162 0.000000001 20 6 -0.000000469 0.000002776 0.000000637 21 6 0.000000383 -0.000001603 0.000004062 22 6 0.000000532 -0.000003150 -0.000002109 23 6 -0.000000222 0.000001536 0.000000321 24 6 0.000000086 -0.000000782 -0.000001476 25 6 0.000000027 0.000000597 0.000005475 26 6 0.000000235 -0.000001738 -0.000001967 27 6 -0.000000169 0.000000903 -0.000000761 28 6 0.000000129 -0.000001065 -0.000001656 29 6 -0.000000327 0.000001572 -0.000000514 30 6 -0.000000111 0.000000630 -0.000000999 31 6 -0.000000204 0.000001312 -0.000000719 32 1 0.000000192 -0.000001356 -0.000002112 33 1 0.000000280 -0.000001449 0.000001568 34 1 0.000000440 -0.000002489 0.000001040 35 1 -0.000000411 0.000002109 -0.000002647 36 1 -0.000000353 0.000001696 -0.000002971 37 1 -0.000000204 0.000000684 -0.000004316 38 1 -0.000000272 0.000001763 0.000001864 39 1 -0.000000540 0.000003286 0.000000765 40 1 0.000000189 -0.000001145 -0.000000204 41 1 -0.000000680 0.000004089 0.000000897 42 1 0.000000534 -0.000002774 0.000003652 43 1 0.000000694 -0.000004242 -0.000002242 44 1 -0.000000146 0.000001579 0.000006366 45 1 0.000000457 -0.000002995 -0.000002513 46 1 -0.000000271 0.000001607 -0.000000428 47 1 0.000000269 -0.000001779 -0.000002048 48 1 -0.000000482 0.000002854 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -3.96D-11 DEPred=-4.42D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.40350700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81439 0.18561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 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A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 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0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 D64 -1.22183 0.00000 0.00000 0.00000 0.00000 -1.22183 D65 -2.17108 0.00000 0.00000 -0.00000 0.00000 -2.17108 D66 0.96013 0.00000 0.00000 -0.00000 0.00000 0.96013 D67 -0.10463 0.00000 0.00000 -0.00000 0.00000 -0.10463 D68 3.02658 0.00000 0.00000 0.00000 0.00000 3.02658 D69 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 -0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D74 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 -0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 0.00000 -0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 0.00000 -0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92652 0.00000 0.00000 -0.00000 0.00000 -2.92652 D90 0.21671 0.00000 0.00000 0.00000 0.00000 0.21671 D91 0.22980 0.00000 0.00001 -0.00000 0.00000 0.22980 D92 -2.91016 0.00000 0.00001 -0.00000 0.00000 -2.91015 D93 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 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=-2.025730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702621 2.596027 2 9 0 -3.549741 -0.996930 1.767326 3 9 0 -6.992067 -0.956245 -1.398036 4 8 0 -0.814857 0.235606 -1.266424 5 7 0 -2.117999 2.018921 0.700417 6 7 0 1.555447 -1.053179 0.250007 7 7 0 -1.848173 2.725558 -0.421923 8 7 0 -3.657561 3.572039 0.623995 9 7 0 8.632067 0.992247 -1.669896 10 6 0 -1.513919 -0.222735 -0.135138 11 6 0 -0.878888 -1.581458 0.288211 12 6 0 -1.366040 0.817228 1.003272 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818768 -2.562048 -0.887490 15 6 0 0.489169 -1.409250 0.897563 16 6 0 -3.943089 -0.804524 0.487830 17 6 0 -3.470892 -0.248761 -1.767167 18 6 0 2.658563 -0.984790 1.075105 19 6 0 -5.286273 -0.986591 0.208978 20 6 0 -4.810129 -0.420906 -2.100109 21 6 0 -3.202416 2.529631 1.300669 22 6 0 2.416981 -1.301265 2.383378 23 6 0 -5.695603 -0.786908 -1.100036 24 6 0 3.953520 -0.574080 0.498793 25 6 0 -2.798467 3.644448 -0.421783 26 6 0 5.151762 -0.726317 1.207617 27 6 0 3.989670 -0.017017 -0.785370 28 6 0 6.357025 -0.323111 0.655853 29 6 0 5.189575 0.387687 -1.348632 30 6 0 6.378886 0.237060 -0.626873 31 6 0 7.624969 0.654441 -1.203885 32 1 0 -1.530681 -1.998297 1.060822 33 1 0 -0.311723 1.081039 1.105871 34 1 0 -1.733453 0.429163 1.952135 35 1 0 -0.159698 -2.178706 -1.667190 36 1 0 -1.814751 -2.714479 -1.309964 37 1 0 -0.436468 -3.527457 -0.547866 38 1 0 -1.011853 1.182603 -1.366721 39 1 0 -2.757870 0.030844 -2.532849 40 1 0 -5.983275 -1.271825 0.986474 41 1 0 -5.164108 -0.275478 -3.113362 42 1 0 -3.611547 2.120409 2.212951 43 1 0 3.101841 -1.308133 3.218279 44 1 0 -2.866366 4.390512 -1.200270 45 1 0 5.152426 -1.174141 2.195094 46 1 0 3.063251 0.096678 -1.335578 47 1 0 7.280165 -0.445751 1.210614 48 1 0 5.209125 0.820678 -2.342281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073539 3.504787 6.083720 2.957508 0.000000 6 N 2.560130 5.326196 8.705483 3.094975 4.809872 7 N 5.960931 4.641666 6.400634 2.825028 1.353436 8 N 7.158796 4.711083 5.976026 4.773514 2.188211 9 N 9.348244 12.812798 15.747511 9.485762 11.056056 10 C 3.851189 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662980 2.939983 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920981 4.117750 6.399132 2.823203 5.019435 15 C 1.745161 4.152022 7.838615 3.014776 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246788 9.962525 4.363115 5.654929 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587294 21 C 5.942297 3.574218 5.813415 4.189625 1.340555 22 C 1.715644 6.006156 10.146345 5.111537 5.867030 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621477 11.115300 5.148689 6.605123 25 C 7.097830 5.186424 6.301248 4.033402 2.089188 26 C 4.705953 8.723684 12.422354 6.530445 7.787362 27 C 4.968842 8.019926 11.038843 4.835153 6.607286 28 C 6.079920 9.991668 13.521005 7.446020 8.792789 29 C 6.287149 9.380938 12.255651 6.006920 7.762742 30 C 6.759633 10.287496 13.446229 7.222117 8.782585 31 C 8.190716 11.680294 14.706793 8.450444 10.020659 32 H 2.775465 2.361882 6.079358 3.304361 4.075889 33 H 3.335177 3.903875 7.419372 2.568207 2.075247 34 H 3.345019 2.316635 6.387177 3.352672 2.059612 35 H 4.387736 4.968389 6.946087 2.533525 5.201978 36 H 4.787810 3.928088 5.468432 3.115234 5.151569 37 H 3.827760 4.632079 7.092940 3.849694 5.928580 38 H 5.213101 4.584047 6.351268 0.972456 2.489186 39 H 6.457837 4.491646 4.493391 2.328317 3.849141 40 H 6.948558 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393325 42 H 5.821946 3.149635 5.825199 4.845617 2.128084 43 H 2.452566 6.815105 11.105006 6.151115 6.682488 44 H 8.044079 6.188551 6.756355 4.634254 3.130033 45 H 4.439709 8.714477 12.666759 7.041162 8.080148 46 H 4.897776 7.386180 10.110488 3.881211 5.889452 47 H 6.780733 10.858204 14.517653 8.492899 9.729357 48 H 7.108159 9.844303 12.366007 6.147205 8.023749 6 7 8 9 10 6 N 0.000000 7 N 5.129812 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695665 12.765274 0.000000 10 C 3.202965 2.981007 4.424001 10.333088 0.000000 11 C 2.491290 4.471486 5.864495 10.045716 1.558402 12 C 3.549777 2.430094 3.603318 10.350778 1.548989 13 C 4.651897 3.361869 4.203082 11.779297 1.536036 14 C 3.034383 5.406960 6.926064 10.127362 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509291 4.204498 4.387980 12.884825 2.574380 17 C 5.475414 3.645473 4.511210 12.166807 2.548321 18 C 1.379249 6.026479 7.801385 6.864872 4.410785 19 C 6.842167 5.098884 4.858605 14.183306 3.864265 20 C 6.814938 4.635702 4.969181 13.523119 3.842575 21 C 6.047948 2.199929 1.323503 12.298082 3.533847 22 C 2.314101 6.502043 7.984020 7.766372 4.791464 23 C 7.380463 5.253568 5.111390 14.448954 4.328487 24 C 2.458086 6.737579 8.668018 5.389379 5.515270 25 C 6.440152 1.321899 1.355336 11.800384 4.085012 26 C 3.735952 7.973075 9.819401 4.831777 6.818203 27 C 2.840964 6.460203 8.564331 4.832479 5.545684 28 C 4.873691 8.819369 10.745471 3.509287 7.911227 29 C 4.223580 7.473575 9.607453 3.509909 6.839738 30 C 5.069438 8.597624 10.649743 2.595193 7.921464 31 C 6.470616 9.728382 11.796144 1.159968 9.242886 32 H 3.327891 4.961264 5.978551 10.939910 2.140846 33 H 2.962046 2.720161 4.199037 9.365050 2.164534 34 H 3.988915 3.304957 3.917118 10.994553 2.197698 35 H 2.807878 5.334177 7.110249 9.346127 2.829651 36 H 4.068373 5.512144 6.830552 11.090779 2.771192 37 H 3.275115 6.411627 7.883624 10.194361 3.500348 38 H 3.768761 1.993184 4.083151 9.650563 1.934901 39 H 5.246341 3.541898 4.828577 11.462969 2.713067 40 H 7.577765 5.921294 5.385476 15.026329 4.725859 41 H 7.554435 5.219721 5.571436 13.929292 4.711314 42 H 6.373588 3.227732 2.152703 12.894004 3.924778 43 H 3.356631 7.350127 8.731317 7.731068 5.807644 44 H 7.161669 2.101098 2.150310 11.999280 4.923988 45 H 4.090997 8.429995 10.129682 5.633763 7.125680 46 H 2.471786 5.645162 7.815841 5.650268 4.742738 47 H 5.836448 9.800455 11.667073 3.491821 8.899252 48 H 4.855992 7.557896 9.746122 3.492574 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839503 4.492047 17 C 3.566390 3.638965 1.394844 3.627519 4.912189 18 C 3.672707 4.410199 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862398 5.831682 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456227 6.032828 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194210 6.529097 24 C 4.940782 5.521590 7.020512 5.352432 3.585841 25 C 5.612394 3.475025 4.082592 6.531209 6.171635 26 C 6.159977 6.701196 8.326041 6.588369 4.722531 27 C 5.225218 5.707787 7.007963 5.441386 4.126025 28 C 7.353709 7.814526 9.423605 7.673770 5.972425 29 C 6.586579 6.977968 8.276337 6.709230 5.510734 30 C 7.537883 7.935859 9.402861 7.727170 6.302620 31 C 8.918587 9.259389 10.704544 9.041162 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071146 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780127 3.754698 39 H 3.753461 3.880688 2.130288 3.631861 4.938103 40 H 5.161222 5.067868 3.424289 5.643452 6.474513 41 H 5.624890 5.706663 3.422490 5.391187 7.023710 42 H 4.987571 2.864246 3.752466 6.271982 5.568178 43 H 4.950375 5.420828 7.181150 5.813847 3.495998 44 H 6.467617 4.458131 4.880597 7.254556 7.021236 45 H 6.338680 6.919277 8.607020 6.861762 4.846115 46 H 4.581843 5.060437 6.146649 4.726487 3.725673 47 H 8.289198 8.740421 10.415001 8.629800 6.866145 48 H 7.053627 7.377366 8.512024 7.063621 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147669 6.837625 4.230610 4.780764 22 C 6.655099 7.280236 1.367515 8.010441 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769318 1.475714 9.253536 9.142172 25 C 4.683044 4.173643 7.310930 5.294673 4.836390 26 C 9.123624 9.133868 2.510061 10.488927 10.501124 27 C 8.072786 7.528453 2.483908 9.379335 8.906634 28 C 10.312727 10.122475 3.780504 11.670745 11.502619 29 C 9.391459 8.693901 3.763538 10.679802 10.060448 30 C 10.434109 9.927458 4.269714 11.758908 11.304752 31 C 11.781785 11.146802 5.704916 13.091575 12.513643 32 H 2.751931 3.850041 4.310124 3.981665 4.820211 33 H 4.138133 4.472479 3.618176 5.461287 5.724492 34 H 2.923810 4.160707 4.696622 4.203033 5.158414 35 H 4.565801 3.833887 4.109527 5.587747 4.990370 36 H 3.377841 3.005262 5.356390 4.164642 3.854491 37 H 4.558884 4.630796 4.321852 5.527153 5.584714 38 H 3.997521 2.873331 4.912440 5.045681 4.187601 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411919 4.634014 7.088810 4.058825 5.147559 43 H 7.572319 8.317316 2.212293 8.917384 9.574534 44 H 5.567532 4.712715 8.037166 6.062604 5.266657 45 H 9.261737 9.535065 2.740362 10.627619 10.875139 46 H 7.295600 6.557485 2.672965 8.560004 7.927327 47 H 11.252224 11.157562 4.654904 12.617890 12.535418 48 H 9.716678 8.764539 4.630725 10.951188 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841138 2.537993 9.783002 0.000000 25 C 2.091132 7.715562 5.337634 8.014534 0.000000 26 C 8.966724 3.031832 11.090277 1.400496 9.217627 27 C 7.909683 3.763457 9.720918 1.400251 7.721225 28 C 9.996842 4.411924 12.188687 2.421671 10.036227 29 C 9.057165 4.946487 10.951190 2.421943 8.676079 30 C 10.038559 5.208143 12.127064 2.794186 9.791637 31 C 11.270378 6.619395 13.398728 4.229411 10.871975 32 H 4.832634 4.221261 4.845961 5.693920 5.970424 33 H 3.239208 3.840993 6.110762 4.615221 3.884415 34 H 2.644659 4.517351 5.147155 5.954861 4.136157 35 H 6.343088 4.880192 5.736289 4.917811 6.513314 36 H 6.020108 5.791848 4.338272 6.412945 6.495576 37 H 6.910561 4.657284 5.956005 5.393507 7.551897 38 H 3.705134 5.655948 5.087986 5.587577 3.185212 39 H 4.597544 7.261053 3.369265 7.389151 4.185257 40 H 4.720483 8.515663 2.161347 9.973193 6.024610 41 H 5.585745 9.420154 2.144185 9.811625 5.310996 42 H 1.080328 6.933977 4.875619 8.211506 3.150495 43 H 7.625570 1.079879 9.813996 2.942752 8.520078 44 H 3.135364 8.552930 5.900874 8.604931 1.080400 45 H 9.182664 2.744863 11.344054 2.162148 9.658341 46 H 7.219947 4.025239 8.806459 2.146489 6.912410 47 H 10.897041 5.075218 13.184310 3.404368 10.998784 48 H 9.324464 5.884774 11.092366 3.404938 8.705372 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073794 7.527299 8.390852 33 H 5.755567 4.825402 6.829814 6.063794 6.962683 34 H 7.021084 6.359808 8.228129 7.669753 8.514590 35 H 6.211727 4.761067 7.162921 5.941596 7.047784 36 H 7.669635 6.422056 8.738478 7.660647 8.735782 37 H 6.492797 5.654227 7.607123 6.900864 7.786326 38 H 6.947038 5.176127 7.788347 6.252194 7.487620 39 H 8.782178 6.970314 9.663044 8.043108 9.335716 40 H 11.150584 10.206547 12.381130 11.534265 12.557972 41 H 11.193359 9.448704 12.122119 10.523916 11.818885 42 H 9.268771 8.446124 10.381125 9.651266 10.555584 43 H 2.929752 4.299352 4.258229 5.300105 5.283166 44 H 9.811739 8.161108 10.523040 8.996821 10.151582 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276959 3.312129 0.000000 34 H 9.878831 2.593862 1.778320 0.000000 35 H 8.297133 3.058463 4.282397 4.730455 0.000000 36 H 10.023432 2.492838 4.743555 4.531047 1.775913 37 H 9.105240 2.474573 4.897820 4.856647 1.774434 38 H 8.654489 4.034882 2.571811 3.478964 3.480640 39 H 10.486104 4.305564 4.508528 4.617702 3.518804 40 H 13.917345 4.512082 6.141395 4.678338 6.463623 41 H 12.964234 5.796008 6.571736 6.158342 5.545973 42 H 11.835672 4.756168 3.632458 2.540781 6.741895 43 H 6.623136 5.156666 4.671491 5.291634 5.938294 44 H 11.136712 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828597 6.010755 7.074246 6.644174 46 H 4.597578 5.588906 4.280198 5.824773 3.959133 47 H 2.675653 8.947840 7.744599 9.086289 8.163114 48 H 2.675796 8.059325 6.514392 8.172802 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149876 4.689411 2.394781 0.000000 40 H 4.973074 6.181355 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246242 7.042842 4.522382 5.255250 4.317012 43 H 6.830495 5.623955 6.644432 8.318927 9.355298 44 H 7.183232 8.308084 3.709124 4.560070 6.823418 45 H 7.949820 6.655649 7.499274 9.293989 11.201525 46 H 5.630112 5.099301 4.217425 5.943336 9.439510 47 H 9.706592 8.493266 8.834690 10.723936 13.291030 48 H 7.930816 7.348395 6.307398 8.008318 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.463363 7.604943 0.000000 44 H 5.541751 4.166382 9.360428 0.000000 45 H 11.636932 9.362777 2.295596 10.334161 0.000000 46 H 8.425464 7.825628 4.765774 7.322272 4.294798 47 H 13.175192 11.234733 4.715168 11.495820 2.455000 48 H 10.459450 10.012177 6.316036 8.902890 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0270636756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849435880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2286 2029. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 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 0.000000507 -0.000003388 -0.000002260 2 9 0.000000361 -0.000002206 -0.000000436 3 9 -0.000000327 0.000001931 0.000000415 4 8 -0.000000268 0.000001623 0.000000572 5 7 0.000000258 -0.000000854 0.000003079 6 7 0.000000081 -0.000000389 -0.000001558 7 7 -0.000000021 0.000000556 0.000004088 8 7 0.000000198 -0.000000688 0.000005473 9 7 -0.000000314 0.000001878 -0.000000514 10 6 -0.000000031 0.000000188 0.000000207 11 6 0.000000075 -0.000000403 -0.000001705 12 6 0.000000214 -0.000001245 0.000001453 13 6 -0.000000095 0.000000652 0.000000183 14 6 -0.000000254 0.000001120 -0.000002991 15 6 0.000000101 -0.000001210 -0.000001763 16 6 0.000000121 -0.000000573 0.000000052 17 6 -0.000000412 0.000002331 0.000000525 18 6 0.000000288 -0.000001471 -0.000001739 19 6 0.000000009 -0.000000175 -0.000000010 20 6 -0.000000457 0.000002784 0.000000639 21 6 0.000000365 -0.000001667 0.000004066 22 6 0.000000504 -0.000003117 -0.000002125 23 6 -0.000000236 0.000001528 0.000000331 24 6 0.000000051 -0.000000776 -0.000001491 25 6 0.000000046 0.000000520 0.000005406 26 6 0.000000213 -0.000001673 -0.000001942 27 6 -0.000000160 0.000000825 -0.000000746 28 6 0.000000146 -0.000001025 -0.000001649 29 6 -0.000000314 0.000001535 -0.000000546 30 6 -0.000000103 0.000000611 -0.000000991 31 6 -0.000000243 0.000001331 -0.000000707 32 1 0.000000187 -0.000001356 -0.000002115 33 1 0.000000268 -0.000001448 0.000001566 34 1 0.000000447 -0.000002499 0.000001043 35 1 -0.000000412 0.000002111 -0.000002646 36 1 -0.000000354 0.000001693 -0.000002972 37 1 -0.000000202 0.000000682 -0.000004313 38 1 -0.000000255 0.000001769 0.000001847 39 1 -0.000000543 0.000003291 0.000000764 40 1 0.000000191 -0.000001152 -0.000000205 41 1 -0.000000678 0.000004091 0.000000898 42 1 0.000000527 -0.000002789 0.000003651 43 1 0.000000680 -0.000004239 -0.000002233 44 1 -0.000000146 0.000001587 0.000006372 45 1 0.000000462 -0.000002949 -0.000002506 46 1 -0.000000265 0.000001583 -0.000000442 47 1 0.000000262 -0.000001744 -0.000002037 48 1 -0.000000475 0.000002812 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000043 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= 1.68D-11 DEPred=-2.03D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.48864622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 -0.00000 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3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.386316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702609 2.596024 2 9 0 -3.549750 -0.996953 1.767312 3 9 0 -6.992058 -0.956256 -1.398069 4 8 0 -0.814856 0.235633 -1.266410 5 7 0 -2.118015 2.018919 0.700449 6 7 0 1.555450 -1.053174 0.250003 7 7 0 -1.848186 2.725571 -0.421881 8 7 0 -3.657576 3.572037 0.624045 9 7 0 8.632079 0.992196 -1.669922 10 6 0 -1.513922 -0.222724 -0.135132 11 6 0 -0.878886 -1.581449 0.288203 12 6 0 -1.366052 0.817225 1.003291 13 6 0 -2.998720 -0.432966 -0.467667 14 6 0 -0.818762 -2.562029 -0.887506 15 6 0 0.489170 -1.409243 0.897558 16 6 0 -3.943092 -0.804535 0.487816 17 6 0 -3.470886 -0.248744 -1.767172 18 6 0 2.658565 -0.984782 1.075103 19 6 0 -5.286273 -0.986608 0.208955 20 6 0 -4.810120 -0.420894 -2.100123 21 6 0 -3.202433 2.529619 1.300705 22 6 0 2.416979 -1.301253 2.383377 23 6 0 -5.695597 -0.786914 -1.100058 24 6 0 3.953523 -0.574080 0.498789 25 6 0 -2.798480 3.644461 -0.421731 26 6 0 5.151755 -0.726233 1.207649 27 6 0 3.989687 -0.017111 -0.785414 28 6 0 6.357020 -0.323040 0.655880 29 6 0 5.189593 0.387580 -1.348682 30 6 0 6.378894 0.237036 -0.626889 31 6 0 7.624979 0.654403 -1.203907 32 1 0 -1.530678 -1.998297 1.060811 33 1 0 -0.311737 1.081040 1.105897 34 1 0 -1.733466 0.429147 1.952149 35 1 0 -0.159696 -2.178676 -1.667204 36 1 0 -1.814745 -2.714462 -1.309979 37 1 0 -0.436455 -3.527438 -0.547891 38 1 0 -1.011855 1.182631 -1.366696 39 1 0 -2.757863 0.030875 -2.532847 40 1 0 -5.983277 -1.271856 0.986444 41 1 0 -5.164094 -0.275457 -3.113376 42 1 0 -3.611565 2.120383 2.212980 43 1 0 3.101835 -1.308123 3.218280 44 1 0 -2.866378 4.390536 -1.200207 45 1 0 5.152412 -1.173979 2.195161 46 1 0 3.063276 0.096522 -1.335650 47 1 0 7.280150 -0.445615 1.210669 48 1 0 5.209153 0.820498 -2.342363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600368 4.266425 6.292516 0.000000 5 N 5.073523 3.504789 6.083728 2.957509 0.000000 6 N 2.560130 5.326204 8.705482 3.094976 4.809885 7 N 5.960913 4.641667 6.400642 2.825030 1.353436 8 N 7.158780 4.711089 5.976049 4.773518 2.188211 9 N 9.348247 12.812816 15.747509 9.485768 11.056099 10 C 3.851182 2.891940 5.669485 1.406618 2.467405 11 C 2.834613 3.108522 6.372225 2.392219 3.829887 12 C 3.662965 2.939984 6.368965 2.406991 1.449562 13 C 5.014515 2.369989 4.133550 2.419561 2.855148 14 C 3.920987 4.117744 6.399122 2.823207 5.019436 15 C 1.745161 4.152027 7.838614 3.014773 4.311445 16 C 5.233943 1.352351 3.588283 3.734316 3.368680 17 C 6.250855 3.613670 3.610466 2.745884 3.614098 18 C 2.534431 6.246797 9.962526 4.363112 5.654936 19 C 6.542097 2.333259 2.343747 4.864580 4.394612 20 C 7.399409 4.108215 2.353794 4.133793 4.587300 21 C 5.942281 3.574222 5.813430 4.189627 1.340555 22 C 1.715644 6.006162 10.146346 5.111527 5.867022 23 C 7.497146 3.587561 1.341007 4.989479 4.890155 24 C 3.981742 7.621488 11.115300 5.148690 6.605141 25 C 7.097812 5.186428 6.301264 4.033405 2.089188 26 C 4.705953 8.723685 12.422354 6.530436 7.787339 27 C 4.968846 8.019950 11.038843 4.835170 6.607361 28 C 6.079921 9.991673 13.521004 7.446014 8.792779 29 C 6.287153 9.380963 12.255651 6.006935 7.762817 30 C 6.759637 10.287511 13.446227 7.222121 8.782619 31 C 8.190719 11.680311 14.706791 8.450449 10.020698 32 H 2.775466 2.361881 6.079359 3.304361 4.075886 33 H 3.335157 3.903876 7.419375 2.568206 2.075246 34 H 3.345006 2.316638 6.387182 3.352672 2.059613 35 H 4.387743 4.968384 6.946072 2.533527 5.201980 36 H 4.787814 3.928078 5.468420 3.115243 5.151571 37 H 3.827770 4.632076 7.092934 3.849696 5.928580 38 H 5.213086 4.584048 6.351272 0.972456 2.489187 39 H 6.457832 4.491646 4.493391 2.328318 3.849145 40 H 6.948561 2.570483 2.608283 5.836133 5.084412 41 H 8.352194 5.191126 2.597541 4.752723 5.393331 42 H 5.821932 3.149639 5.825214 4.845618 2.128084 43 H 2.452564 6.815109 11.105006 6.151105 6.682478 44 H 8.044061 6.188554 6.756373 4.634257 3.130033 45 H 4.439709 8.714471 12.666762 7.041148 8.080090 46 H 4.897782 7.386215 10.110489 3.881244 5.889574 47 H 6.780733 10.858202 14.517652 8.492888 9.729325 48 H 7.108164 9.844335 12.366006 6.147229 8.023858 6 7 8 9 10 6 N 0.000000 7 N 5.129823 0.000000 8 N 6.979121 2.254852 0.000000 9 N 7.612380 10.695707 12.765324 0.000000 10 C 3.202970 2.981007 4.424005 10.333099 0.000000 11 C 2.491290 4.471486 5.864498 10.045714 1.558402 12 C 3.549789 2.430094 3.603319 10.350812 1.548989 13 C 4.651899 3.361872 4.203091 11.779303 1.536036 14 C 3.034378 5.406962 6.926068 10.127344 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546891 16 C 5.509295 4.204501 4.387990 12.884836 2.574380 17 C 5.475413 3.645478 4.511224 12.166805 2.548321 18 C 1.379250 6.026483 7.801391 6.864873 4.410787 19 C 6.842170 5.098889 4.858621 14.183313 3.864266 20 C 6.814936 4.635708 4.969200 13.523114 3.842575 21 C 6.047961 2.199929 1.323503 12.298129 3.533850 22 C 2.314100 6.502032 7.984011 7.766377 4.791460 23 C 7.380463 5.253574 5.111410 14.448954 4.328487 24 C 2.458085 6.737594 8.668034 5.389380 5.515275 25 C 6.440163 1.321899 1.355337 11.800431 4.085015 26 C 3.735958 7.973048 9.819370 4.831777 6.818198 27 C 2.840955 6.460280 8.564414 4.832480 5.545706 28 C 4.873696 8.819354 10.745454 3.509287 7.911225 29 C 4.223573 7.473654 9.607540 3.509909 6.839758 30 C 5.069437 8.597656 10.649780 2.595193 7.921474 31 C 6.470615 9.728420 11.796188 1.159968 9.242896 32 H 3.327890 4.961262 5.978553 10.939908 2.140846 33 H 2.962061 2.720160 4.199035 9.365090 2.164533 34 H 3.988928 3.304957 3.917119 10.994588 2.197698 35 H 2.807875 5.334180 7.110253 9.346109 2.829650 36 H 4.068370 5.512150 6.830560 11.090763 2.771194 37 H 3.275103 6.411629 7.883629 10.194329 3.500348 38 H 3.768765 1.993186 4.083155 9.650579 1.934901 39 H 5.246339 3.541903 4.828590 11.462964 2.713068 40 H 7.577768 5.921299 5.385491 15.026338 4.725859 41 H 7.554432 5.219728 5.571456 13.929282 4.711314 42 H 6.373601 3.227731 2.152703 12.894051 3.924779 43 H 3.356631 7.350114 8.731304 7.731079 5.807639 44 H 7.161679 2.101098 2.150310 11.999327 4.923991 45 H 4.091011 8.429933 10.129609 5.633762 7.125669 46 H 2.471768 5.645294 7.815975 5.650268 4.742774 47 H 5.836455 9.800417 11.667027 3.491822 8.899245 48 H 4.855981 7.558015 9.746252 3.492575 7.152616 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075937 0.000000 15 C 1.507497 2.900032 3.870702 2.495206 0.000000 16 C 3.167459 3.088195 1.393861 3.839496 4.492049 17 C 3.566389 3.638967 1.394845 3.627514 4.912187 18 C 3.672708 4.410207 5.889780 4.293174 2.217648 19 C 4.448053 4.387815 2.448926 4.862390 5.831684 20 C 4.744006 4.798512 2.438489 4.688906 6.168095 21 C 4.829587 2.528447 3.456233 6.032830 5.413418 22 C 3.915480 4.550154 6.181599 4.770561 2.436343 23 C 5.075358 5.073687 2.792552 5.194202 6.529097 24 C 4.940782 5.521606 7.020515 5.352426 3.585841 25 C 5.612395 3.475025 4.082599 6.531213 6.171636 26 C 6.159984 6.701181 8.326039 6.588391 4.722537 27 C 5.225209 5.707847 7.007976 5.441343 4.126020 28 C 7.353715 7.814521 9.423604 7.673784 5.972429 29 C 6.586571 6.978027 8.276349 6.709189 5.510730 30 C 7.537882 7.935886 9.402866 7.727156 6.302620 31 C 8.918584 9.259420 10.704550 9.041145 7.719751 32 H 1.093397 2.820918 2.634702 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183621 2.624188 34 H 2.746183 1.089004 2.863496 4.224625 3.071148 35 H 2.167379 4.190735 3.542097 1.090530 2.755187 36 H 2.171114 4.245628 2.704905 1.092567 3.447440 37 H 2.163717 4.705997 4.018382 1.092479 2.726326 38 H 3.224362 2.424008 2.714044 3.780130 3.754694 39 H 3.753461 3.880689 2.130288 3.631860 4.938100 40 H 5.161220 5.067870 3.424289 5.643443 6.474515 41 H 5.624888 5.706665 3.422490 5.391180 7.023707 42 H 4.987571 2.864245 3.752471 6.271981 5.568180 43 H 4.950374 5.420821 7.181147 5.813849 3.495997 44 H 6.467619 4.458131 4.880604 7.254562 7.021236 45 H 6.338697 6.919235 8.607015 6.861810 4.846127 46 H 4.581827 5.060534 6.146670 4.726410 3.725663 47 H 8.289206 8.740400 10.414996 8.629828 6.866151 48 H 7.053613 7.377447 8.512040 7.063558 6.143864 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796355 0.000000 19 C 1.383854 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510833 4.147678 6.837632 4.230622 4.780776 22 C 6.655101 7.280232 1.367515 8.010443 8.550308 23 C 2.364938 2.384115 8.634958 1.385979 1.384980 24 C 7.899985 7.769316 1.475714 9.253541 9.142169 25 C 4.683051 4.173653 7.310933 5.294683 4.836404 26 C 9.123624 9.133865 2.510062 10.488928 10.501121 27 C 8.072801 7.528456 2.483908 9.379346 8.906633 28 C 10.312729 10.122472 3.780506 11.670747 11.502615 29 C 9.391475 8.693903 3.763538 10.679813 10.060446 30 C 10.434118 9.927457 4.269715 11.758914 11.304748 31 C 11.781794 11.146800 5.704917 13.091582 12.513639 32 H 2.751932 3.850043 4.310125 3.981666 4.820212 33 H 4.138134 4.472480 3.618185 5.461290 5.724494 34 H 2.923813 4.160710 4.696631 4.203037 5.158418 35 H 4.565792 3.833877 4.109528 5.587736 4.990357 36 H 3.377832 3.005261 5.356390 4.164630 3.854485 37 H 4.558880 4.630793 4.321846 5.527148 5.584710 38 H 3.997523 2.873334 4.912437 5.045683 4.187604 39 H 3.350683 1.082981 6.586847 3.865954 2.145485 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901713 3.399786 1.083112 42 H 3.411927 4.634022 7.088819 4.058837 5.147570 43 H 7.572320 8.317312 2.212294 8.917386 9.574530 44 H 5.567539 4.712727 8.037168 6.062615 5.266672 45 H 9.261733 9.535062 2.740365 10.627618 10.875139 46 H 7.295624 6.557492 2.672965 8.560020 7.927327 47 H 11.252222 11.157557 4.654904 12.617888 12.535414 48 H 9.716698 8.764542 4.630725 10.951202 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793633 8.843797 0.000000 24 C 7.841156 2.537995 9.783002 0.000000 25 C 2.091133 7.715550 5.337648 8.014549 0.000000 26 C 8.966699 3.031828 11.090276 1.400497 9.217596 27 C 7.909761 3.763465 9.720922 1.400251 7.721307 28 C 9.996830 4.411924 12.188686 2.421672 10.036209 29 C 9.057246 4.946495 10.951193 2.421944 8.676164 30 C 10.038595 5.208148 12.127065 2.794187 9.791672 31 C 11.270420 6.619400 13.398728 4.229413 10.872017 32 H 4.832633 4.221261 4.845963 5.693921 5.970425 33 H 3.239207 3.840984 6.110765 4.615240 3.884414 34 H 2.644660 4.517348 5.147160 5.954878 4.136158 35 H 6.343089 4.880198 5.736275 4.917807 6.513318 36 H 6.020111 5.791850 4.338262 6.412940 6.495584 37 H 6.910563 4.657286 5.956000 5.393494 7.551901 38 H 3.705137 5.655936 5.087990 5.587580 3.185215 39 H 4.597552 7.261047 3.369264 7.389147 4.185267 40 H 4.720494 8.515667 2.161347 9.973199 6.024620 41 H 5.585757 9.420150 2.144186 9.811619 5.311011 42 H 1.080328 6.933972 4.875632 8.211525 3.150495 43 H 7.625560 1.079879 9.813996 2.942757 8.520064 44 H 3.135364 8.552917 5.900889 8.604944 1.080400 45 H 9.182599 2.744853 11.344055 2.162149 9.658270 46 H 7.220073 4.025250 8.806465 2.146489 6.912547 47 H 10.897004 5.075214 13.184308 3.404368 10.998738 48 H 9.324582 5.884784 11.092369 3.404938 8.705503 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804015 6.148827 8.073800 7.527292 8.390851 33 H 5.755547 4.825478 6.829808 6.063867 6.962717 34 H 7.021072 6.359865 8.228127 7.669809 8.514619 35 H 6.211753 4.761018 7.162939 5.941551 7.047771 36 H 7.669656 6.422017 8.738492 7.660609 8.735770 37 H 6.492824 5.654162 7.607137 6.900801 7.786301 38 H 6.947020 5.176165 7.788336 6.252231 7.487632 39 H 8.782173 6.970312 9.663039 8.043105 9.335711 40 H 11.150586 10.206560 12.381133 11.534278 12.557980 41 H 11.193355 9.448696 12.122113 10.523907 11.818877 42 H 9.268748 8.446199 10.381116 9.651344 10.555621 43 H 2.929744 4.299367 4.258229 5.300121 5.283176 44 H 9.811704 8.161190 10.523019 8.996909 10.151616 45 H 1.084277 3.402073 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871817 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276996 3.312124 0.000000 34 H 9.878862 2.593857 1.778320 0.000000 35 H 8.297116 3.058463 4.282401 4.730456 0.000000 36 H 10.023417 2.492836 4.743556 4.531044 1.775912 37 H 9.105211 2.474574 4.897820 4.856645 1.774433 38 H 8.654503 4.034882 2.571809 3.478964 3.480641 39 H 10.486099 4.305566 4.508529 4.617704 3.518796 40 H 13.917354 4.512082 6.141397 4.678342 6.463611 41 H 12.964224 5.796010 6.571737 6.158346 5.545959 42 H 11.835714 4.756166 3.632456 2.540781 6.741894 43 H 6.623147 5.156665 4.671481 5.291629 5.938299 44 H 11.136753 6.907495 4.774628 5.187817 7.120306 45 H 4.583692 6.828612 6.010701 7.074206 6.644228 46 H 4.597577 5.588892 4.280320 5.824861 3.959041 47 H 2.675654 8.947848 7.744572 9.086269 8.163147 48 H 2.675796 8.059313 6.514492 8.172879 6.186713 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815212 0.000000 39 H 3.149881 4.689411 2.394784 0.000000 40 H 4.973060 6.181348 6.023023 4.948314 0.000000 41 H 4.518753 6.285512 4.734766 2.494154 4.297952 42 H 6.246241 7.042842 4.522383 5.255257 4.317024 43 H 6.830496 5.623958 6.644419 8.318920 9.355302 44 H 7.183243 8.308089 3.709128 4.560081 6.823429 45 H 7.949866 6.655715 7.499241 9.293986 11.201524 46 H 5.630043 5.099193 4.217498 5.943337 9.439529 47 H 9.706620 8.493301 8.834667 10.723929 13.291029 48 H 7.930757 7.348303 6.307456 8.008316 11.862942 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463358 7.604935 0.000000 44 H 5.541769 4.166383 9.360412 0.000000 45 H 11.636933 9.362715 2.295568 10.334086 0.000000 46 H 8.425456 7.825746 4.765794 7.322411 4.294798 47 H 13.175187 11.234698 4.715161 11.495770 2.454997 48 H 10.459437 10.012289 6.316056 8.903027 4.956842 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627299 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 3103.0261386190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9840185729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000443 -0.000003345 -0.000002401 2 9 0.000000317 -0.000002196 -0.000000404 3 9 -0.000000301 0.000001945 0.000000449 4 8 -0.000000216 0.000001618 0.000000587 5 7 0.000000050 -0.000001053 0.000003237 6 7 0.000000130 -0.000000523 -0.000001535 7 7 0.000000189 0.000000569 0.000003708 8 7 0.000000170 -0.000001209 0.000005341 9 7 -0.000000507 0.000001921 -0.000000466 10 6 -0.000000052 0.000000157 0.000000239 11 6 0.000000087 -0.000000501 -0.000001715 12 6 0.000000217 -0.000001230 0.000001337 13 6 -0.000000145 0.000000730 -0.000000193 14 6 -0.000000264 0.000001047 -0.000003155 15 6 0.000000160 -0.000001087 -0.000001536 16 6 -0.000000035 -0.000000596 0.000000184 17 6 -0.000000263 0.000002380 0.000000735 18 6 -0.000000188 -0.000001493 -0.000001859 19 6 0.000000193 -0.000000140 0.000000123 20 6 -0.000000579 0.000002727 0.000000674 21 6 0.000000442 -0.000001339 0.000004175 22 6 0.000000637 -0.000003139 -0.000001842 23 6 -0.000000241 0.000001567 0.000000178 24 6 0.000000351 -0.000000793 -0.000001389 25 6 -0.000000041 0.000000768 0.000005770 26 6 0.000000464 -0.000001708 -0.000001969 27 6 -0.000000171 0.000001086 -0.000001113 28 6 -0.000000062 -0.000001131 -0.000001588 29 6 -0.000000270 0.000001510 -0.000000346 30 6 -0.000000172 0.000000729 -0.000001150 31 6 -0.000000067 0.000001226 -0.000000701 32 1 0.000000282 -0.000001380 -0.000002097 33 1 0.000000316 -0.000001435 0.000001594 34 1 0.000000391 -0.000002459 0.000001017 35 1 -0.000000421 0.000002110 -0.000002597 36 1 -0.000000325 0.000001703 -0.000002954 37 1 -0.000000224 0.000000697 -0.000004319 38 1 -0.000000321 0.000001756 0.000001853 39 1 -0.000000500 0.000003276 0.000000777 40 1 0.000000169 -0.000001157 -0.000000210 41 1 -0.000000714 0.000004092 0.000000873 42 1 0.000000526 -0.000002657 0.000003589 43 1 0.000000735 -0.000004224 -0.000002295 44 1 -0.000000132 0.000001536 0.000006349 45 1 0.000000427 -0.000003061 -0.000002504 46 1 -0.000000282 0.000001609 -0.000000397 47 1 0.000000298 -0.000001799 -0.000002052 48 1 -0.000000501 0.000002898 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006349 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000082 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= 3.27D-11 DEPred=-3.39D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.21242115D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41576 0.58424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 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 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.264684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702611 2.596027 2 9 0 -3.549745 -0.996943 1.767319 3 9 0 -6.992063 -0.956248 -1.398052 4 8 0 -0.814856 0.235620 -1.266416 5 7 0 -2.118009 2.018920 0.700432 6 7 0 1.555449 -1.053176 0.250005 7 7 0 -1.848181 2.725565 -0.421903 8 7 0 -3.657575 3.572033 0.624014 9 7 0 8.632074 0.992220 -1.669910 10 6 0 -1.513920 -0.222729 -0.135134 11 6 0 -0.878886 -1.581453 0.288209 12 6 0 -1.366047 0.817227 1.003282 13 6 0 -2.998719 -0.432969 -0.467665 14 6 0 -0.818764 -2.562039 -0.887496 15 6 0 0.489170 -1.409245 0.897562 16 6 0 -3.943090 -0.804530 0.487823 17 6 0 -3.470888 -0.248751 -1.767169 18 6 0 2.658565 -0.984786 1.075104 19 6 0 -5.286273 -0.986599 0.208966 20 6 0 -4.810125 -0.420898 -2.100115 21 6 0 -3.202429 2.529622 1.300684 22 6 0 2.416981 -1.301256 2.383378 23 6 0 -5.695600 -0.786909 -1.100047 24 6 0 3.953523 -0.574080 0.498791 25 6 0 -2.798477 3.644451 -0.421760 26 6 0 5.151760 -0.726281 1.207630 27 6 0 3.989679 -0.017059 -0.785390 28 6 0 6.357024 -0.323083 0.655864 29 6 0 5.189585 0.387638 -1.348655 30 6 0 6.378891 0.237047 -0.626881 31 6 0 7.624975 0.654420 -1.203896 32 1 0 -1.530678 -1.998297 1.060819 33 1 0 -0.311731 1.081041 1.105885 34 1 0 -1.733461 0.429156 1.952143 35 1 0 -0.159695 -2.178692 -1.667195 36 1 0 -1.814747 -2.714470 -1.309970 37 1 0 -0.436461 -3.527447 -0.547877 38 1 0 -1.011854 1.182617 -1.366707 39 1 0 -2.757866 0.030862 -2.532846 40 1 0 -5.983276 -1.271841 0.986459 41 1 0 -5.164101 -0.275464 -3.113368 42 1 0 -3.611561 2.120394 2.212962 43 1 0 3.101839 -1.308124 3.218280 44 1 0 -2.866376 4.390520 -1.200243 45 1 0 5.152421 -1.174071 2.195123 46 1 0 3.063263 0.096610 -1.335610 47 1 0 7.280160 -0.445695 1.210637 48 1 0 5.209139 0.820597 -2.342319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600373 4.266424 6.292516 0.000000 5 N 5.073530 3.504789 6.083721 2.957508 0.000000 6 N 2.560130 5.326200 8.705484 3.094976 4.809880 7 N 5.960921 4.641668 6.400635 2.825029 1.353436 8 N 7.158788 4.711085 5.976026 4.773514 2.188211 9 N 9.348245 12.812807 15.747510 9.485765 11.056080 10 C 3.851185 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662972 2.939984 6.368961 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920984 4.117745 6.399128 2.823205 5.019435 15 C 1.745161 4.152024 7.838616 3.014774 4.311445 16 C 5.233943 1.352351 3.588283 3.734316 3.368678 17 C 6.250858 3.613670 3.610466 2.745884 3.614093 18 C 2.534431 6.246793 9.962526 4.363113 5.654934 19 C 6.542097 2.333259 2.343746 4.864580 4.394608 20 C 7.399411 4.108216 2.353794 4.133793 4.587294 21 C 5.942289 3.574219 5.813415 4.189625 1.340555 22 C 1.715644 6.006160 10.146346 5.111532 5.867027 23 C 7.497147 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621483 11.115300 5.148690 6.605134 25 C 7.097821 5.186426 6.301249 4.033402 2.089188 26 C 4.705953 8.723686 12.422354 6.530441 7.787356 27 C 4.968844 8.019938 11.038844 4.835161 6.607323 28 C 6.079921 9.991672 13.521006 7.446017 8.792789 29 C 6.287151 9.380951 12.255652 6.006928 7.762780 30 C 6.759635 10.287504 13.446229 7.222119 8.782605 31 C 8.190717 11.680304 14.706793 8.450447 10.020682 32 H 2.775466 2.361881 6.079361 3.304361 4.075888 33 H 3.335166 3.903876 7.419372 2.568207 2.075246 34 H 3.345013 2.316637 6.387177 3.352672 2.059612 35 H 4.387740 4.968385 6.946082 2.533527 5.201979 36 H 4.787813 3.928081 5.468427 3.115238 5.151568 37 H 3.827767 4.632075 7.092938 3.849695 5.928580 38 H 5.213092 4.584048 6.351270 0.972456 2.489186 39 H 6.457835 4.491646 4.493391 2.328317 3.849140 40 H 6.948560 2.570483 2.608283 5.836133 5.084408 41 H 8.352196 5.191126 2.597541 4.752723 5.393325 42 H 5.821940 3.149636 5.825198 4.845617 2.128084 43 H 2.452565 6.815108 11.105008 6.151109 6.682484 44 H 8.044069 6.188552 6.756356 4.634254 3.130033 45 H 4.439709 8.714475 12.666761 7.041156 8.080126 46 H 4.897779 7.386197 10.110489 3.881227 5.889509 47 H 6.780733 10.858205 14.517653 8.492895 9.729348 48 H 7.108161 9.844319 12.366007 6.147217 8.023802 6 7 8 9 10 6 N 0.000000 7 N 5.129819 0.000000 8 N 6.979116 2.254852 0.000000 9 N 7.612381 10.695688 12.765304 0.000000 10 C 3.202968 2.981007 4.424001 10.333095 0.000000 11 C 2.491290 4.471486 5.864495 10.045715 1.558402 12 C 3.549785 2.430094 3.603318 10.350797 1.548989 13 C 4.651898 3.361870 4.203082 11.779301 1.536036 14 C 3.034380 5.406961 6.926063 10.127353 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509293 4.204499 4.387980 12.884831 2.574380 17 C 5.475414 3.645473 4.511208 12.166806 2.548321 18 C 1.379250 6.026482 7.801391 6.864872 4.410786 19 C 6.842169 5.098885 4.858606 14.183310 3.864265 20 C 6.814938 4.635702 4.969180 13.523117 3.842575 21 C 6.047957 2.199929 1.323503 12.298110 3.533847 22 C 2.314100 6.502037 7.984018 7.766374 4.791462 23 C 7.380464 5.253569 5.111390 14.448954 4.328487 24 C 2.458085 6.737588 8.668030 5.389379 5.515273 25 C 6.440159 1.321899 1.355336 11.800412 4.085012 26 C 3.735955 7.973066 9.819394 4.831778 6.818201 27 C 2.840961 6.460241 8.564373 4.832479 5.545695 28 C 4.873693 8.819366 10.745471 3.509287 7.911227 29 C 4.223577 7.473614 9.607498 3.509909 6.839748 30 C 5.069438 8.597642 10.649767 2.595193 7.921470 31 C 6.470616 9.728404 11.796172 1.159968 9.242892 32 H 3.327890 4.961263 5.978550 10.939909 2.140846 33 H 2.962056 2.720160 4.199037 9.365072 2.164533 34 H 3.988924 3.304957 3.917118 10.994573 2.197698 35 H 2.807875 5.334179 7.110249 9.346117 2.829651 36 H 4.068371 5.512146 6.830551 11.090770 2.771192 37 H 3.275109 6.411628 7.883624 10.194346 3.500348 38 H 3.768763 1.993185 4.083151 9.650571 1.934901 39 H 5.246341 3.541897 4.828575 11.462967 2.713067 40 H 7.577767 5.921296 5.385478 15.026334 4.725859 41 H 7.554434 5.219721 5.571435 13.929288 4.711314 42 H 6.373597 3.227732 2.152703 12.894032 3.924777 43 H 3.356631 7.350120 8.731313 7.731072 5.807642 44 H 7.161675 2.101098 2.150310 11.999307 4.923989 45 H 4.091003 8.429971 10.129655 5.633763 7.125676 46 H 2.471779 5.645223 7.815904 5.650268 4.742755 47 H 5.836451 9.800443 11.667061 3.491822 8.899250 48 H 4.855988 7.557953 9.746186 3.492574 7.152602 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839499 4.492048 17 C 3.566391 3.638964 1.394844 3.627518 4.912189 18 C 3.672707 4.410205 5.889779 4.293174 2.217647 19 C 4.448054 4.387812 2.448925 4.862394 5.831684 20 C 4.744008 4.798510 2.438489 4.688911 6.168097 21 C 4.829586 2.528447 3.456227 6.032827 5.413418 22 C 3.915481 4.550158 6.181600 4.770560 2.436343 23 C 5.075360 5.073684 2.792551 5.194207 6.529098 24 C 4.940782 5.521600 7.020514 5.352429 3.585841 25 C 5.612394 3.475025 4.082592 6.531209 6.171635 26 C 6.159980 6.701193 8.326041 6.588377 4.722534 27 C 5.225215 5.707817 7.007970 5.441366 4.126024 28 C 7.353711 7.814527 9.423605 7.673775 5.972427 29 C 6.586576 6.977998 8.276344 6.709211 5.510733 30 C 7.537882 7.935875 9.402864 7.727163 6.302620 31 C 8.918586 9.259407 10.704548 9.041153 7.719751 32 H 1.093397 2.820920 2.634702 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224626 3.071148 35 H 2.167379 4.190735 3.542101 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780129 3.754696 39 H 3.753462 3.880687 2.130288 3.631863 4.938102 40 H 5.161221 5.067869 3.424289 5.643448 6.474515 41 H 5.624891 5.706663 3.422490 5.391186 7.023710 42 H 4.987570 2.864246 3.752465 6.271980 5.568180 43 H 4.950374 5.420825 7.181149 5.813848 3.495997 44 H 6.467617 4.458131 4.880598 7.254557 7.021236 45 H 6.338687 6.919261 8.607018 6.861781 4.846120 46 H 4.581837 5.060484 6.146659 4.726453 3.725669 47 H 8.289201 8.740415 10.415000 8.629811 6.866148 48 H 7.053621 7.377406 8.512032 7.063593 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796356 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147668 6.837631 4.230611 4.780762 22 C 6.655101 7.280234 1.367515 8.010443 8.550310 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899982 7.769317 1.475714 9.253539 9.142171 25 C 4.683045 4.173642 7.310933 5.294674 4.836390 26 C 9.123625 9.133867 2.510062 10.488928 10.501123 27 C 8.072794 7.528455 2.483908 9.379341 8.906634 28 C 10.312729 10.122474 3.780505 11.670747 11.502617 29 C 9.391467 8.693902 3.763538 10.679808 10.060448 30 C 10.434115 9.927458 4.269714 11.758912 11.304751 31 C 11.781790 11.146802 5.704917 13.091579 12.513642 32 H 2.751932 3.850044 4.310124 3.981667 4.820213 33 H 4.138133 4.472478 3.618182 5.461288 5.724492 34 H 2.923811 4.160707 4.696629 4.203034 5.158415 35 H 4.565797 3.833884 4.109526 5.587742 4.990366 36 H 3.377835 3.005262 5.356389 4.164636 3.854489 37 H 4.558881 4.630796 4.321849 5.527150 5.584713 38 H 3.997522 2.873332 4.912438 5.045682 4.187602 39 H 3.350683 1.082981 6.586848 3.865955 2.145485 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411919 4.634013 7.088818 4.058825 5.147558 43 H 7.572320 8.317314 2.212293 8.917386 9.574533 44 H 5.567533 4.712714 8.037169 6.062605 5.266656 45 H 9.261736 9.535064 2.740363 10.627619 10.875139 46 H 7.295612 6.557489 2.672965 8.560012 7.927327 47 H 11.252225 11.157560 4.654904 12.617890 12.535417 48 H 9.716688 8.764541 4.630725 10.951195 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793619 8.843798 0.000000 24 C 7.841151 2.537994 9.783003 0.000000 25 C 2.091132 7.715557 5.337635 8.014545 0.000000 26 C 8.966719 3.031830 11.090277 1.400496 9.217618 27 C 7.909722 3.763460 9.720920 1.400251 7.721266 28 C 9.996843 4.411924 12.188687 2.421671 10.036225 29 C 9.057206 4.946490 10.951192 2.421943 8.676122 30 C 10.038581 5.208145 12.127065 2.794187 9.791658 31 C 11.270404 6.619397 13.398729 4.229412 10.872000 32 H 4.832632 4.221261 4.845964 5.693920 5.970424 33 H 3.239208 3.840989 6.110762 4.615234 3.884415 34 H 2.644659 4.517351 5.147156 5.954872 4.136157 35 H 6.343087 4.880194 5.736284 4.917808 6.513315 36 H 6.020106 5.791849 4.338268 6.412942 6.495577 37 H 6.910560 4.657287 5.956003 5.393501 7.551897 38 H 3.705134 5.655942 5.087988 5.587579 3.185212 39 H 4.597542 7.261050 3.369265 7.389149 4.185256 40 H 4.720484 8.515666 2.161347 9.973197 6.024612 41 H 5.585743 9.420153 2.144185 9.811622 5.310995 42 H 1.080328 6.933978 4.875618 8.211520 3.150495 43 H 7.625567 1.079879 9.813997 2.942754 8.520072 44 H 3.135364 8.552924 5.900875 8.604940 1.080400 45 H 9.182641 2.744858 11.344055 2.162149 9.658313 46 H 7.220007 4.025244 8.806462 2.146489 6.912474 47 H 10.897032 5.075216 13.184310 3.404368 10.998770 48 H 9.324522 5.884778 11.092368 3.404938 8.705436 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148832 8.073796 7.527296 8.390851 33 H 5.755562 4.825440 6.829816 6.063831 6.962703 34 H 7.021083 6.359837 8.228132 7.669782 8.514607 35 H 6.211736 4.761044 7.162927 5.941575 7.047777 36 H 7.669643 6.422038 8.738483 7.660629 8.735776 37 H 6.492808 5.654198 7.607128 6.900836 7.786314 38 H 6.947031 5.176145 7.788343 6.252212 7.487627 39 H 8.782176 6.970313 9.663042 8.043107 9.335714 40 H 11.150586 10.206554 12.381133 11.534272 12.557977 41 H 11.193358 9.448701 12.122117 10.523912 11.818882 42 H 9.268767 8.446163 10.381128 9.651307 10.555607 43 H 2.929748 4.299358 4.258229 5.300112 5.283170 44 H 9.811728 8.161148 10.523036 8.996865 10.151603 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276981 3.312127 0.000000 34 H 9.878849 2.593860 1.778320 0.000000 35 H 8.297124 3.058463 4.282400 4.730456 0.000000 36 H 10.023424 2.492837 4.743555 4.531045 1.775913 37 H 9.105226 2.474573 4.897821 4.856647 1.774434 38 H 8.654497 4.034882 2.571810 3.478963 3.480641 39 H 10.486102 4.305566 4.508528 4.617702 3.518803 40 H 13.917350 4.512083 6.141395 4.678340 6.463617 41 H 12.964230 5.796012 6.571735 6.158342 5.545969 42 H 11.835698 4.756166 3.632458 2.540781 6.741894 43 H 6.623140 5.156666 4.671486 5.291633 5.938296 44 H 11.136737 6.907494 4.774630 5.187816 7.120302 45 H 4.583693 6.828603 6.010734 7.074232 6.644196 46 H 4.597577 5.588900 4.280256 5.824815 3.959092 47 H 2.675653 8.947843 7.744592 9.086284 8.163126 48 H 2.675796 8.059320 6.514441 8.172840 6.186752 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149880 4.689412 2.394782 0.000000 40 H 4.973067 6.181350 6.023022 4.948314 0.000000 41 H 4.518757 6.285517 4.734763 2.494155 4.297952 42 H 6.246238 7.042840 4.522382 5.255248 4.317013 43 H 6.830496 5.623958 6.644424 8.318923 9.355301 44 H 7.183233 8.308085 3.709124 4.560069 6.823420 45 H 7.949839 6.655677 7.499260 9.293987 11.201525 46 H 5.630081 5.099254 4.217459 5.943336 9.439520 47 H 9.706603 8.493280 8.834681 10.723933 13.291031 48 H 7.930789 7.348355 6.307426 8.008318 11.862934 41 42 43 44 45 41 H 0.000000 42 H 6.043203 0.000000 43 H 10.463361 7.604942 0.000000 44 H 5.541750 4.166382 9.360421 0.000000 45 H 11.636933 9.362756 2.295584 10.334132 0.000000 46 H 8.425461 7.825685 4.765782 7.322336 4.294798 47 H 13.175190 11.234725 4.715165 11.495804 2.454999 48 H 10.459444 10.012232 6.316044 8.902956 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627300 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 3103.0267165004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845964205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2664 1910. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000546 -0.000003364 -0.000002227 2 9 0.000000370 -0.000002208 -0.000000341 3 9 -0.000000303 0.000001945 0.000000431 4 8 -0.000000248 0.000001587 0.000000631 5 7 0.000000137 -0.000000923 0.000003215 6 7 -0.000000018 -0.000000422 -0.000001598 7 7 0.000000024 0.000000576 0.000003955 8 7 0.000000263 -0.000000837 0.000005517 9 7 -0.000000387 0.000001887 -0.000000480 10 6 -0.000000028 0.000000195 0.000000149 11 6 0.000000009 -0.000000392 -0.000001748 12 6 0.000000288 -0.000001329 0.000001457 13 6 -0.000000101 0.000000651 0.000000200 14 6 -0.000000251 0.000001133 -0.000003016 15 6 0.000000219 -0.000001156 -0.000001803 16 6 0.000000067 -0.000000547 -0.000000102 17 6 -0.000000371 0.000002326 0.000000580 18 6 0.000000145 -0.000001486 -0.000001758 19 6 0.000000044 -0.000000164 0.000000015 20 6 -0.000000469 0.000002777 0.000000627 21 6 0.000000356 -0.000001536 0.000004072 22 6 0.000000496 -0.000003168 -0.000001987 23 6 -0.000000278 0.000001515 0.000000362 24 6 0.000000171 -0.000000761 -0.000001463 25 6 -0.000000028 0.000000624 0.000005400 26 6 0.000000295 -0.000001754 -0.000001941 27 6 -0.000000188 0.000000930 -0.000000819 28 6 0.000000107 -0.000001051 -0.000001681 29 6 -0.000000253 0.000001572 -0.000000502 30 6 -0.000000150 0.000000627 -0.000000998 31 6 -0.000000164 0.000001320 -0.000000739 32 1 0.000000202 -0.000001361 -0.000002106 33 1 0.000000287 -0.000001435 0.000001580 34 1 0.000000439 -0.000002479 0.000001034 35 1 -0.000000417 0.000002103 -0.000002633 36 1 -0.000000333 0.000001693 -0.000002962 37 1 -0.000000200 0.000000679 -0.000004315 38 1 -0.000000278 0.000001738 0.000001848 39 1 -0.000000545 0.000003286 0.000000754 40 1 0.000000191 -0.000001148 -0.000000211 41 1 -0.000000685 0.000004092 0.000000883 42 1 0.000000552 -0.000002763 0.000003589 43 1 0.000000686 -0.000004232 -0.000002260 44 1 -0.000000141 0.000001577 0.000006369 45 1 0.000000450 -0.000002975 -0.000002515 46 1 -0.000000295 0.000001585 -0.000000438 47 1 0.000000271 -0.000001756 -0.000002038 48 1 -0.000000485 0.000002830 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 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= -6.64D-11 DEPred=-4.26D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.99749224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 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2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 -0.00000 -0.00000 -2.84255 D6 -0.75684 0.00000 0.00000 -0.00000 -0.00000 -0.75684 D7 1.35651 -0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00000 0.00000 -1.02818 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0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00000 0.00000 -0.92016 D31 1.25126 0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D34 -0.81951 0.00000 0.00000 0.00000 0.00000 -0.81951 D35 1.22618 -0.00000 0.00000 0.00000 0.00000 1.22618 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17584 D37 -2.93592 0.00000 0.00000 0.00000 0.00000 -2.93592 D38 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D39 1.23060 0.00000 0.00000 0.00000 0.00000 1.23060 D40 -0.85353 0.00000 0.00000 0.00000 0.00000 -0.85353 D41 -2.96068 0.00000 0.00000 -0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 -0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 -0.00000 0.00000 -0.00000 -0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 0.00000 0.00000 -0.88771 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 0.00000 0.00000 0.00000 -3.07064 D49 0.06470 -0.00000 0.00000 -0.00000 -0.00000 0.06470 D50 1.14976 0.00000 0.00000 0.00000 0.00000 1.14976 D51 -1.99808 0.00000 0.00000 -0.00000 -0.00000 -1.99808 D52 -0.96892 0.00000 0.00000 0.00000 0.00000 -0.96892 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 D64 -1.22184 0.00000 0.00000 0.00000 0.00000 -1.22183 D65 -2.17108 -0.00000 0.00000 0.00000 0.00000 -2.17108 D66 0.96013 0.00000 0.00000 0.00000 0.00000 0.96013 D67 -0.10463 0.00000 0.00000 0.00000 0.00000 -0.10463 D68 3.02657 0.00000 0.00000 0.00000 0.00000 3.02658 D69 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D74 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D82 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92655 -0.00000 0.00000 0.00001 0.00001 -2.92654 D90 0.21668 0.00000 0.00000 0.00001 0.00001 0.21669 D91 0.22977 0.00000 0.00000 0.00001 0.00001 0.22977 D92 -2.91018 0.00000 0.00000 0.00001 0.00001 -2.91018 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-5.138183D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702614 2.596027 2 9 0 -3.549743 -0.996941 1.767321 3 9 0 -6.992065 -0.956243 -1.398045 4 8 0 -0.814856 0.235615 -1.266419 5 7 0 -2.118006 2.018919 0.700428 6 7 0 1.555449 -1.053179 0.250005 7 7 0 -1.848179 2.725562 -0.421909 8 7 0 -3.657571 3.572033 0.624009 9 7 0 8.632072 0.992230 -1.669904 10 6 0 -1.513920 -0.222732 -0.135136 11 6 0 -0.878887 -1.581456 0.288208 12 6 0 -1.366044 0.817226 1.003278 13 6 0 -2.998720 -0.432970 -0.467664 14 6 0 -0.818764 -2.562042 -0.887497 15 6 0 0.489170 -1.409248 0.897561 16 6 0 -3.943089 -0.804528 0.487825 17 6 0 -3.470890 -0.248753 -1.767168 18 6 0 2.658564 -0.984788 1.075104 19 6 0 -5.286273 -0.986595 0.208971 20 6 0 -4.810127 -0.420897 -2.100112 21 6 0 -3.202425 2.529623 1.300680 22 6 0 2.416981 -1.301258 2.383378 23 6 0 -5.695601 -0.786906 -1.100042 24 6 0 3.953522 -0.574081 0.498792 25 6 0 -2.798475 3.644449 -0.421766 26 6 0 5.151760 -0.726288 1.207629 27 6 0 3.989677 -0.017052 -0.785387 28 6 0 6.357024 -0.323086 0.655863 29 6 0 5.189583 0.387648 -1.348650 30 6 0 6.378890 0.237051 -0.626878 31 6 0 7.624974 0.654427 -1.203892 32 1 0 -1.530679 -1.998298 1.060818 33 1 0 -0.311728 1.081040 1.105881 34 1 0 -1.733458 0.429157 1.952140 35 1 0 -0.159695 -2.178696 -1.667195 36 1 0 -1.814748 -2.714472 -1.309971 37 1 0 -0.436463 -3.527450 -0.547876 38 1 0 -1.011854 1.182612 -1.366712 39 1 0 -2.757868 0.030858 -2.532847 40 1 0 -5.983275 -1.271835 0.986464 41 1 0 -5.164105 -0.275464 -3.113365 42 1 0 -3.611556 2.120396 2.212959 43 1 0 3.101839 -1.308126 3.218279 44 1 0 -2.866374 4.390516 -1.200251 45 1 0 5.152421 -1.174084 2.195118 46 1 0 3.063261 0.096621 -1.335605 47 1 0 7.280160 -0.445702 1.210635 48 1 0 5.209137 0.820612 -2.342311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073531 3.504788 6.083718 2.957508 0.000000 6 N 2.560130 5.326199 8.705484 3.094976 4.809879 7 N 5.960922 4.641667 6.400632 2.825029 1.353436 8 N 7.158788 4.711083 5.976021 4.773513 2.188211 9 N 9.348245 12.812804 15.747512 9.485764 11.056073 10 C 3.851185 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108522 6.372228 2.392219 3.829887 12 C 3.662973 2.939983 6.368960 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855145 14 C 3.920984 4.117747 6.399132 2.823204 5.019435 15 C 1.745161 4.152023 7.838616 3.014775 4.311444 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250858 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246790 9.962526 4.363114 5.654932 19 C 6.542096 2.333259 2.343746 4.864580 4.394606 20 C 7.399411 4.108216 2.353794 4.133793 4.587292 21 C 5.942289 3.574218 5.813411 4.189625 1.340555 22 C 1.715644 6.006157 10.146346 5.111533 5.867026 23 C 7.497146 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621480 11.115301 5.148690 6.605131 25 C 7.097822 5.186425 6.301244 4.033402 2.089188 26 C 4.705953 8.723684 12.422355 6.530442 7.787355 27 C 4.968843 8.019935 11.038845 4.835160 6.607315 28 C 6.079920 9.991669 13.521006 7.446018 8.792787 29 C 6.287150 9.380948 12.255653 6.006926 7.762771 30 C 6.759634 10.287501 13.446230 7.222119 8.782598 31 C 8.190717 11.680300 14.706794 8.450446 10.020675 32 H 2.775466 2.361881 6.079360 3.304361 4.075889 33 H 3.335167 3.903876 7.419371 2.568207 2.075247 34 H 3.345013 2.316636 6.387176 3.352672 2.059612 35 H 4.387739 4.968387 6.946086 2.533526 5.201979 36 H 4.787813 3.928085 5.468431 3.115236 5.151568 37 H 3.827766 4.632076 7.092941 3.849694 5.928580 38 H 5.213094 4.584048 6.351268 0.972456 2.489186 39 H 6.457835 4.491646 4.493391 2.328317 3.849139 40 H 6.948559 2.570483 2.608283 5.836133 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393323 42 H 5.821939 3.149636 5.825195 4.845617 2.128084 43 H 2.452565 6.815105 11.105007 6.151110 6.682483 44 H 8.044071 6.188551 6.756351 4.634254 3.130033 45 H 4.439709 8.714474 12.666761 7.041157 8.080128 46 H 4.897778 7.386193 10.110490 3.881224 5.889498 47 H 6.780733 10.858202 14.517654 8.492895 9.729347 48 H 7.108161 9.844315 12.366009 6.147215 8.023790 6 7 8 9 10 6 N 0.000000 7 N 5.129818 0.000000 8 N 6.979115 2.254852 0.000000 9 N 7.612381 10.695681 12.765295 0.000000 10 C 3.202967 2.981007 4.424000 10.333092 0.000000 11 C 2.491290 4.471486 5.864494 10.045716 1.558402 12 C 3.549783 2.430094 3.603318 10.350791 1.548989 13 C 4.651898 3.361869 4.203080 11.779300 1.536036 14 C 3.034381 5.406960 6.926063 10.127355 2.553754 15 C 1.297330 4.929589 6.487176 8.869376 2.546891 16 C 5.509293 4.204498 4.387978 12.884829 2.574380 17 C 5.475415 3.645471 4.511206 12.166807 2.548321 18 C 1.379249 6.026481 7.801389 6.864872 4.410786 19 C 6.842169 5.098883 4.858602 14.183309 3.864265 20 C 6.814939 4.635699 4.969176 13.523118 3.842576 21 C 6.047954 2.199929 1.323503 12.298101 3.533847 22 C 2.314100 6.502038 7.984017 7.766373 4.791462 23 C 7.380464 5.253566 5.111386 14.448955 4.328487 24 C 2.458086 6.737586 8.668026 5.389379 5.515272 25 C 6.440158 1.321899 1.355336 11.800404 4.085012 26 C 3.735954 7.973067 9.819393 4.831778 6.818201 27 C 2.840962 6.460233 8.564364 4.832479 5.545693 28 C 4.873693 8.819365 10.745468 3.509287 7.911226 29 C 4.223578 7.473606 9.607488 3.509909 6.839746 30 C 5.069438 8.597637 10.649760 2.595193 7.921468 31 C 6.470616 9.728398 11.796163 1.159968 9.242890 32 H 3.327890 4.961264 5.978550 10.939909 2.140846 33 H 2.962053 2.720161 4.199037 9.365065 2.164534 34 H 3.988921 3.304957 3.917118 10.994566 2.197698 35 H 2.807875 5.334178 7.110249 9.346119 2.829651 36 H 4.068371 5.512144 6.830550 11.090773 2.771192 37 H 3.275110 6.411628 7.883623 10.194351 3.500348 38 H 3.768764 1.993185 4.083151 9.650569 1.934901 39 H 5.246342 3.541895 4.828574 11.462969 2.713068 40 H 7.577766 5.921294 5.385474 15.026333 4.725859 41 H 7.554436 5.219718 5.571431 13.929291 4.711314 42 H 6.373595 3.227732 2.152703 12.894023 3.924777 43 H 3.356631 7.350121 8.731312 7.731071 5.807642 44 H 7.161674 2.101098 2.150310 11.999300 4.923988 45 H 4.091002 8.429974 10.129658 5.633763 7.125676 46 H 2.471780 5.645212 7.815892 5.650268 4.742752 47 H 5.836451 9.800443 11.667060 3.491822 8.899250 48 H 4.855989 7.557942 9.746173 3.492574 7.152599 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839501 4.492048 17 C 3.566391 3.638964 1.394844 3.627519 4.912189 18 C 3.672707 4.410203 5.889779 4.293174 2.217647 19 C 4.448055 4.387812 2.448925 4.862397 5.831683 20 C 4.744009 4.798509 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456226 6.032828 5.413417 22 C 3.915481 4.550157 6.181600 4.770560 2.436343 23 C 5.075361 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521597 7.020514 5.352429 3.585841 25 C 5.612393 3.475025 4.082591 6.531208 6.171635 26 C 6.159979 6.701191 8.326041 6.588376 4.722533 27 C 5.225216 5.707810 7.007969 5.441370 4.126024 28 C 7.353711 7.814524 9.423605 7.673775 5.972426 29 C 6.586577 6.977991 8.276343 6.709215 5.510733 30 C 7.537883 7.935869 9.402864 7.727165 6.302620 31 C 8.918586 9.259401 10.704547 9.041156 7.719751 32 H 1.093397 2.820921 2.634702 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780128 3.754697 39 H 3.753462 3.880687 2.130288 3.631863 4.938103 40 H 5.161222 5.067868 3.424289 5.643451 6.474514 41 H 5.624892 5.706662 3.422490 5.391188 7.023711 42 H 4.987570 2.864246 3.752465 6.271980 5.568179 43 H 4.950374 5.420824 7.181149 5.813849 3.495997 44 H 6.467617 4.458131 4.880596 7.254556 7.021236 45 H 6.338686 6.919262 8.607018 6.861778 4.846119 46 H 4.581838 5.060474 6.146658 4.726458 3.725670 47 H 8.289201 8.740414 10.414999 8.629810 6.866147 48 H 7.053622 7.377397 8.512031 7.063598 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796357 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510824 4.147667 6.837628 4.230608 4.780760 22 C 6.655100 7.280235 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899981 7.769318 1.475714 9.253538 9.142172 25 C 4.683043 4.173639 7.310932 5.294671 4.836386 26 C 9.123624 9.133868 2.510062 10.488928 10.501124 27 C 8.072792 7.528456 2.483908 9.379339 8.906635 28 C 10.312728 10.122475 3.780505 11.670746 11.502618 29 C 9.391466 8.693903 3.763538 10.679807 10.060449 30 C 10.434113 9.927459 4.269714 11.758911 11.304752 31 C 11.781789 11.146803 5.704917 13.091579 12.513643 32 H 2.751932 3.850043 4.310124 3.981667 4.820213 33 H 4.138133 4.472478 3.618180 5.461287 5.724491 34 H 2.923810 4.160707 4.696626 4.203033 5.158414 35 H 4.565799 3.833887 4.109526 5.587746 4.990370 36 H 3.377839 3.005263 5.356389 4.164640 3.854492 37 H 4.558883 4.630797 4.321851 5.527153 5.584715 38 H 3.997521 2.873331 4.912439 5.045681 4.187600 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647060 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411918 4.634012 7.088814 4.058823 5.147556 43 H 7.572318 8.317315 2.212293 8.917384 9.574533 44 H 5.567531 4.712712 8.037168 6.062602 5.266652 45 H 9.261735 9.535064 2.740363 10.627618 10.875140 46 H 7.295609 6.557489 2.672965 8.560011 7.927329 47 H 11.252223 11.157561 4.654904 12.617889 12.535418 48 H 9.716686 8.764542 4.630725 10.951194 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793617 8.843798 0.000000 24 C 7.841147 2.537994 9.783003 0.000000 25 C 2.091132 7.715558 5.337631 8.014542 0.000000 26 C 8.966717 3.031830 11.090278 1.400496 9.217619 27 C 7.909713 3.763460 9.720921 1.400251 7.721258 28 C 9.996840 4.411924 12.188688 2.421671 10.036224 29 C 9.057196 4.946490 10.951192 2.421943 8.676113 30 C 10.038574 5.208144 12.127065 2.794187 9.791653 31 C 11.270395 6.619396 13.398729 4.229412 10.871993 32 H 4.832633 4.221261 4.845964 5.693920 5.970424 33 H 3.239208 3.840989 6.110762 4.615229 3.884415 34 H 2.644659 4.517349 5.147155 5.954868 4.136157 35 H 6.343087 4.880194 5.736288 4.917808 6.513314 36 H 6.020106 5.791850 4.338272 6.412942 6.495575 37 H 6.910561 4.657287 5.956006 5.393503 7.551897 38 H 3.705135 5.655943 5.087986 5.587579 3.185212 39 H 4.597541 7.261051 3.369265 7.389150 4.185253 40 H 4.720481 8.515664 2.161347 9.973195 6.024609 41 H 5.585741 9.420154 2.144185 9.811624 5.310991 42 H 1.080328 6.933975 4.875616 8.211515 3.150494 43 H 7.625565 1.079879 9.813996 2.942754 8.520072 44 H 3.135364 8.552925 5.900870 8.604938 1.080400 45 H 9.182642 2.744859 11.344055 2.162149 9.658317 46 H 7.219995 4.025243 8.806462 2.146489 6.912463 47 H 10.897030 5.075216 13.184310 3.404368 10.998770 48 H 9.324509 5.884778 11.092369 3.404938 8.705423 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755561 4.825431 6.829812 6.063822 6.962697 34 H 7.021081 6.359830 8.228129 7.669774 8.514601 35 H 6.211735 4.761048 7.162926 5.941579 7.047779 36 H 7.669642 6.422041 8.738483 7.660632 8.735777 37 H 6.492807 5.654204 7.607129 6.900842 7.786318 38 H 6.947033 5.176142 7.788344 6.252209 7.487626 39 H 8.782178 6.970314 9.663044 8.043109 9.335716 40 H 11.150585 10.206553 12.381131 11.534271 12.557976 41 H 11.193359 9.448703 12.122119 10.523915 11.818884 42 H 9.268765 8.446153 10.381124 9.651297 10.555600 43 H 2.929749 4.299357 4.258228 5.300110 5.283169 44 H 9.811730 8.161140 10.523036 8.996856 10.151598 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276973 3.312128 0.000000 34 H 9.878843 2.593861 1.778320 0.000000 35 H 8.297126 3.058463 4.282398 4.730456 0.000000 36 H 10.023426 2.492838 4.743555 4.531046 1.775912 37 H 9.105231 2.474573 4.897821 4.856647 1.774434 38 H 8.654495 4.034882 2.571810 3.478963 3.480640 39 H 10.486104 4.305566 4.508528 4.617701 3.518805 40 H 13.917349 4.512083 6.141395 4.678339 6.463621 41 H 12.964233 5.796011 6.571735 6.158342 5.545974 42 H 11.835689 4.756167 3.632458 2.540781 6.741894 43 H 6.623138 5.156666 4.671486 5.291631 5.938296 44 H 11.136730 6.907493 4.774630 5.187816 7.120302 45 H 4.583693 6.828601 6.010736 7.074232 6.644192 46 H 4.597578 5.588901 4.280244 5.824806 3.959098 47 H 2.675653 8.947842 7.744590 9.086282 8.163125 48 H 2.675796 8.059321 6.514430 8.172831 6.186758 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149879 4.689413 2.394780 0.000000 40 H 4.973071 6.181353 6.023021 4.948314 0.000000 41 H 4.518759 6.285519 4.734762 2.494155 4.297952 42 H 6.246240 7.042841 4.522382 5.255248 4.317010 43 H 6.830497 5.623959 6.644426 8.318924 9.355299 44 H 7.183231 8.308084 3.709124 4.560066 6.823417 45 H 7.949836 6.655673 7.499263 9.293988 11.201524 46 H 5.630086 5.099262 4.217453 5.943337 9.439518 47 H 9.706601 8.493280 8.834683 10.723935 13.291029 48 H 7.930794 7.348363 6.307421 8.008319 11.862932 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463362 7.604939 0.000000 44 H 5.541745 4.166382 9.360422 0.000000 45 H 11.636934 9.362757 2.295586 10.334137 0.000000 46 H 8.425463 7.825673 4.765781 7.322325 4.294798 47 H 13.175192 11.234723 4.715165 11.495805 2.454999 48 H 10.459448 10.012220 6.316043 8.902943 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627300 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 3103.0269371621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848170745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3570. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3570. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2639 205. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003380 -0.000002224 2 9 0.000000369 -0.000002218 -0.000000371 3 9 -0.000000314 0.000001918 0.000000407 4 8 -0.000000271 0.000001626 0.000000608 5 7 0.000000210 -0.000000877 0.000003195 6 7 0.000000020 -0.000000392 -0.000001572 7 7 0.000000008 0.000000591 0.000004017 8 7 0.000000247 -0.000000743 0.000005512 9 7 -0.000000303 0.000001864 -0.000000521 10 6 -0.000000027 0.000000180 0.000000134 11 6 0.000000027 -0.000000392 -0.000001724 12 6 0.000000256 -0.000001302 0.000001463 13 6 -0.000000099 0.000000651 0.000000258 14 6 -0.000000252 0.000001134 -0.000002977 15 6 0.000000178 -0.000001185 -0.000001817 16 6 0.000000092 -0.000000551 -0.000000089 17 6 -0.000000392 0.000002335 0.000000552 18 6 0.000000228 -0.000001481 -0.000001725 19 6 0.000000029 -0.000000180 0.000000006 20 6 -0.000000460 0.000002784 0.000000622 21 6 0.000000314 -0.000001622 0.000004016 22 6 0.000000470 -0.000003139 -0.000002084 23 6 -0.000000261 0.000001522 0.000000364 24 6 0.000000112 -0.000000761 -0.000001478 25 6 0.000000004 0.000000587 0.000005394 26 6 0.000000256 -0.000001660 -0.000001918 27 6 -0.000000159 0.000000838 -0.000000795 28 6 0.000000150 -0.000000987 -0.000001733 29 6 -0.000000224 0.000001536 -0.000000528 30 6 -0.000000097 0.000000596 -0.000000983 31 6 -0.000000336 0.000001320 -0.000000672 32 1 0.000000189 -0.000001357 -0.000002115 33 1 0.000000271 -0.000001435 0.000001567 34 1 0.000000446 -0.000002499 0.000001056 35 1 -0.000000414 0.000002109 -0.000002646 36 1 -0.000000351 0.000001690 -0.000002970 37 1 -0.000000200 0.000000681 -0.000004313 38 1 -0.000000251 0.000001741 0.000001852 39 1 -0.000000551 0.000003289 0.000000756 40 1 0.000000195 -0.000001154 -0.000000208 41 1 -0.000000677 0.000004088 0.000000894 42 1 0.000000547 -0.000002793 0.000003618 43 1 0.000000684 -0.000004239 -0.000002241 44 1 -0.000000139 0.000001583 0.000006375 45 1 0.000000454 -0.000002962 -0.000002510 46 1 -0.000000287 0.000001592 -0.000000435 47 1 0.000000250 -0.000001760 -0.000002046 48 1 -0.000000488 0.000002813 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001753 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 0.000000041 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 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.97704211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64656 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21412 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 0.00000 0.00000 -0.75684 D7 1.35651 0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03736 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 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0.00000 -0.00000 -0.00000 -3.13059 D102 0.02416 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11907 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.695170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702597 2.596026 2 9 0 -3.549753 -0.996963 1.767308 3 9 0 -6.992053 -0.956264 -1.398083 4 8 0 -0.814855 0.235644 -1.266402 5 7 0 -2.118024 2.018919 0.700459 6 7 0 1.555452 -1.053170 0.250003 7 7 0 -1.848192 2.725578 -0.421866 8 7 0 -3.657591 3.572033 0.624055 9 7 0 8.632085 0.992172 -1.669935 10 6 0 -1.513923 -0.222719 -0.135128 11 6 0 -0.878885 -1.581444 0.288205 12 6 0 -1.366059 0.817226 1.003299 13 6 0 -2.998719 -0.432963 -0.467667 14 6 0 -0.818759 -2.562021 -0.887507 15 6 0 0.489172 -1.409236 0.897559 16 6 0 -3.943093 -0.804540 0.487811 17 6 0 -3.470883 -0.248737 -1.767173 18 6 0 2.658567 -0.984777 1.075103 19 6 0 -5.286273 -0.986616 0.208945 20 6 0 -4.810115 -0.420890 -2.100128 21 6 0 -3.202447 2.529613 1.300713 22 6 0 2.416980 -1.301243 2.383378 23 6 0 -5.695594 -0.786918 -1.100068 24 6 0 3.953526 -0.574080 0.498788 25 6 0 -2.798489 3.644464 -0.421716 26 6 0 5.151755 -0.726216 1.207654 27 6 0 3.989693 -0.017132 -0.785426 28 6 0 6.357022 -0.323029 0.655882 29 6 0 5.189600 0.387553 -1.348696 30 6 0 6.378899 0.237024 -0.626896 31 6 0 7.624984 0.654384 -1.203917 32 1 0 -1.530676 -1.998295 1.060811 33 1 0 -0.311745 1.081044 1.105910 34 1 0 -1.733475 0.429144 1.952155 35 1 0 -0.159694 -2.178665 -1.667205 36 1 0 -1.814742 -2.714455 -1.309980 37 1 0 -0.436450 -3.527430 -0.547895 38 1 0 -1.011855 1.182642 -1.366684 39 1 0 -2.757858 0.030888 -2.532844 40 1 0 -5.983278 -1.271871 0.986431 41 1 0 -5.164087 -0.275450 -3.113382 42 1 0 -3.611582 2.120372 2.212984 43 1 0 3.101837 -1.308113 3.218281 44 1 0 -2.866385 4.390543 -1.200190 45 1 0 5.152411 -1.173945 2.195174 46 1 0 3.063284 0.096489 -1.335667 47 1 0 7.280150 -0.445592 1.210677 48 1 0 5.209162 0.820452 -2.342385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600363 4.266425 6.292516 0.000000 5 N 5.073517 3.504791 6.083729 2.957509 0.000000 6 N 2.560130 5.326208 8.705482 3.094977 4.809892 7 N 5.960905 4.641670 6.400646 2.825031 1.353436 8 N 7.158775 4.711091 5.976048 4.773517 2.188211 9 N 9.348248 12.812825 15.747508 9.485771 11.056121 10 C 3.851179 2.891940 5.669485 1.406618 2.467405 11 C 2.834614 3.108521 6.372225 2.392219 3.829887 12 C 3.662960 2.939985 6.368965 2.406991 1.449562 13 C 5.014514 2.369989 4.133550 2.419561 2.855149 14 C 3.920990 4.117740 6.399118 2.823208 5.019436 15 C 1.745161 4.152030 7.838615 3.014771 4.311446 16 C 5.233944 1.352351 3.588283 3.734316 3.368682 17 C 6.250855 3.613670 3.610466 2.745884 3.614097 18 C 2.534431 6.246802 9.962526 4.363110 5.654942 19 C 6.542100 2.333259 2.343747 4.864580 4.394614 20 C 7.399410 4.108215 2.353794 4.133792 4.587300 21 C 5.942278 3.574223 5.813428 4.189626 1.340555 22 C 1.715644 6.006167 10.146347 5.111523 5.867022 23 C 7.497148 3.587561 1.341007 4.989479 4.890156 24 C 3.981742 7.621495 11.115300 5.148690 6.605152 25 C 7.097806 5.186431 6.301267 4.033405 2.089188 26 C 4.705953 8.723690 12.422354 6.530434 7.787343 27 C 4.968847 8.019960 11.038844 4.835175 6.607387 28 C 6.079921 9.991679 13.521004 7.446013 8.792787 29 C 6.287154 9.380974 12.255651 6.006941 7.762845 30 C 6.759637 10.287520 13.446227 7.222124 8.782637 31 C 8.190720 11.680320 14.706790 8.450452 10.020719 32 H 2.775467 2.361881 6.079362 3.304361 4.075886 33 H 3.335148 3.903877 7.419375 2.568206 2.075246 34 H 3.345003 2.316639 6.387182 3.352672 2.059613 35 H 4.387746 4.968380 6.946066 2.533529 5.201981 36 H 4.787817 3.928071 5.468414 3.115246 5.151571 37 H 3.827775 4.632071 7.092929 3.849697 5.928580 38 H 5.213079 4.584050 6.351274 0.972456 2.489187 39 H 6.457830 4.491646 4.493391 2.328317 3.849144 40 H 6.948565 2.570483 2.608283 5.836133 5.084414 41 H 8.352194 5.191126 2.597541 4.752723 5.393331 42 H 5.821930 3.149639 5.825210 4.845617 2.128084 43 H 2.452563 6.815115 11.105009 6.151101 6.682478 44 H 8.044053 6.188558 6.756377 4.634258 3.130033 45 H 4.439708 8.714474 12.666763 7.041144 8.080085 46 H 4.897783 7.386227 10.110489 3.881253 5.889610 47 H 6.780732 10.858207 14.517652 8.492886 9.729327 48 H 7.108165 9.844347 12.366005 6.147237 8.023894 6 7 8 9 10 6 N 0.000000 7 N 5.129828 0.000000 8 N 6.979128 2.254852 0.000000 9 N 7.612380 10.695728 12.765352 0.000000 10 C 3.202973 2.981009 4.424004 10.333106 0.000000 11 C 2.491290 4.471487 5.864497 10.045713 1.558402 12 C 3.549797 2.430094 3.603318 10.350830 1.548989 13 C 4.651901 3.361874 4.203090 11.779307 1.536036 14 C 3.034376 5.406964 6.926067 10.127336 2.553754 15 C 1.297330 4.929588 6.487178 8.869376 2.546891 16 C 5.509297 4.204504 4.387991 12.884841 2.574380 17 C 5.475413 3.645480 4.511220 12.166805 2.548321 18 C 1.379250 6.026485 7.801398 6.864873 4.410789 19 C 6.842171 5.098893 4.858622 14.183317 3.864266 20 C 6.814935 4.635711 4.969197 13.523112 3.842575 21 C 6.047969 2.199929 1.323503 12.298156 3.533849 22 C 2.314100 6.502028 7.984012 7.766378 4.791459 23 C 7.380463 5.253578 5.111409 14.448955 4.328487 24 C 2.458085 6.737602 8.668047 5.389380 5.515279 25 C 6.440169 1.321899 1.355337 11.800455 4.085015 26 C 3.735960 7.973048 9.819374 4.831777 6.818199 27 C 2.840954 6.460305 8.564443 4.832480 5.545714 28 C 4.873697 8.819358 10.745463 3.509287 7.911228 29 C 4.223572 7.473681 9.607573 3.509909 6.839766 30 C 5.069438 8.597672 10.649802 2.595193 7.921479 31 C 6.470615 9.728439 11.796214 1.159968 9.242902 32 H 3.327890 4.961263 5.978552 10.939908 2.140846 33 H 2.962071 2.720159 4.199035 9.365111 2.164533 34 H 3.988937 3.304957 3.917119 10.994607 2.197698 35 H 2.807872 5.334182 7.110252 9.346100 2.829650 36 H 4.068368 5.512153 6.830557 11.090755 2.771194 37 H 3.275099 6.411631 7.883627 10.194317 3.500348 38 H 3.768766 1.993187 4.083154 9.650587 1.934901 39 H 5.246338 3.541903 4.828585 11.462962 2.713068 40 H 7.577770 5.921303 5.385493 15.026344 4.725859 41 H 7.554430 5.219731 5.571453 13.929278 4.711314 42 H 6.373610 3.227731 2.152703 12.894079 3.924778 43 H 3.356632 7.350110 8.731305 7.731081 5.807638 44 H 7.161684 2.101098 2.150310 11.999351 4.923992 45 H 4.091014 8.429924 10.129602 5.633761 7.125668 46 H 2.471765 5.645329 7.816014 5.650268 4.742785 47 H 5.836456 9.800416 11.667031 3.491822 8.899246 48 H 4.855980 7.558052 9.746295 3.492575 7.152626 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075936 0.000000 15 C 1.507497 2.900034 3.870702 2.495206 0.000000 16 C 3.167458 3.088196 1.393861 3.839492 4.492050 17 C 3.566390 3.638966 1.394845 3.627514 4.912187 18 C 3.672708 4.410213 5.889781 4.293172 2.217648 19 C 4.448052 4.387815 2.448926 4.862385 5.831685 20 C 4.744006 4.798512 2.438489 4.688904 6.168095 21 C 4.829587 2.528447 3.456231 6.032828 5.413420 22 C 3.915481 4.550155 6.181599 4.770561 2.436343 23 C 5.075358 5.073687 2.792552 5.194198 6.529098 24 C 4.940782 5.521617 7.020518 5.352423 3.585841 25 C 5.612396 3.475025 4.082599 6.531213 6.171636 26 C 6.159986 6.701185 8.326040 6.588393 4.722538 27 C 5.225208 5.707869 7.007981 5.441331 4.126020 28 C 7.353716 7.814528 9.423605 7.673784 5.972430 29 C 6.586570 6.978049 8.276354 6.709177 5.510730 30 C 7.537881 7.935902 9.402870 7.727150 6.302620 31 C 8.918584 9.259437 10.704554 9.041138 7.719751 32 H 1.093397 2.820916 2.634704 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183622 2.624189 34 H 2.746183 1.089004 2.863496 4.224625 3.071152 35 H 2.167379 4.190736 3.542094 1.090530 2.755187 36 H 2.171114 4.245627 2.704902 1.092567 3.447440 37 H 2.163717 4.705997 4.018381 1.092479 2.726326 38 H 3.224362 2.424007 2.714045 3.780132 3.754692 39 H 3.753462 3.880689 2.130288 3.631862 4.938099 40 H 5.161219 5.067871 3.424289 5.643438 6.474517 41 H 5.624889 5.706665 3.422490 5.391178 7.023707 42 H 4.987570 2.864245 3.752468 6.271978 5.568183 43 H 4.950374 5.420821 7.181148 5.813850 3.495997 44 H 6.467620 4.458131 4.880606 7.254563 7.021235 45 H 6.338700 6.919232 8.607014 6.861818 4.846129 46 H 4.581824 5.060564 6.146676 4.726392 3.725662 47 H 8.289208 8.740403 10.414997 8.629831 6.866152 48 H 7.053611 7.377476 8.512047 7.063542 6.143863 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630181 6.796354 0.000000 19 C 1.383854 2.783011 7.991915 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510832 4.147675 6.837640 4.230621 4.780773 22 C 6.655104 7.280231 1.367515 8.010446 8.550307 23 C 2.364938 2.384115 8.634959 1.385979 1.384980 24 C 7.899989 7.769316 1.475714 9.253544 9.142169 25 C 4.683054 4.173653 7.310937 5.294686 4.836405 26 C 9.123627 9.133864 2.510063 10.488930 10.501120 27 C 8.072808 7.528456 2.483908 9.379350 8.906632 28 C 10.312732 10.122471 3.780506 11.670750 11.502614 29 C 9.391481 8.693903 3.763539 10.679818 10.060445 30 C 10.434124 9.927456 4.269715 11.758918 11.304747 31 C 11.781800 11.146800 5.704918 13.091586 12.513637 32 H 2.751933 3.850046 4.310125 3.981668 4.820215 33 H 4.138135 4.472479 3.618192 5.461290 5.724493 34 H 2.923814 4.160710 4.696640 4.203038 5.158418 35 H 4.565788 3.833874 4.109527 5.587730 4.990353 36 H 3.377825 3.005261 5.356388 4.164623 3.854483 37 H 4.558877 4.630793 4.321844 5.527144 5.584708 38 H 3.997524 2.873335 4.912436 5.045685 4.187605 39 H 3.350683 1.082981 6.586844 3.865954 2.145485 40 H 2.151598 3.865393 8.647067 1.082437 3.409887 41 H 3.839187 2.163316 8.901711 3.399786 1.083112 42 H 3.411925 4.634017 7.088828 4.058834 5.147565 43 H 7.572323 8.317311 2.212294 8.917390 9.574530 44 H 5.567542 4.712727 8.037171 6.062619 5.266674 45 H 9.261735 9.535061 2.740365 10.627620 10.875139 46 H 7.295631 6.557493 2.672965 8.560026 7.927326 47 H 11.252225 11.157556 4.654905 12.617890 12.535413 48 H 9.716706 8.764543 4.630725 10.951207 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793632 8.843799 0.000000 24 C 7.841170 2.537995 9.783003 0.000000 25 C 2.091132 7.715548 5.337651 8.014559 0.000000 26 C 8.966705 3.031827 11.090277 1.400497 9.217597 27 C 7.909789 3.763466 9.720923 1.400251 7.721333 28 C 9.996841 4.411923 12.188687 2.421672 10.036215 29 C 9.057277 4.946497 10.951194 2.421944 8.676194 30 C 10.038617 5.208148 12.127065 2.794188 9.791690 31 C 11.270445 6.619401 13.398729 4.229413 10.872038 32 H 4.832632 4.221262 4.845965 5.693920 5.970425 33 H 3.239208 3.840983 6.110765 4.615254 3.884413 34 H 2.644660 4.517352 5.147160 5.954890 4.136158 35 H 6.343088 4.880198 5.736270 4.917804 6.513318 36 H 6.020107 5.791851 4.338257 6.412937 6.495585 37 H 6.910562 4.657288 5.955996 5.393488 7.551901 38 H 3.705136 5.655931 5.087991 5.587581 3.185215 39 H 4.597548 7.261044 3.369264 7.389145 4.185265 40 H 4.720495 8.515671 2.161347 9.973203 6.024624 41 H 5.585753 9.420149 2.144186 9.811617 5.311011 42 H 1.080328 6.933978 4.875628 8.211541 3.150495 43 H 7.625562 1.079879 9.813998 2.942758 8.520061 44 H 3.135364 8.552914 5.900893 8.604952 1.080400 45 H 9.182595 2.744851 11.344056 2.162149 9.658260 46 H 7.220110 4.025252 8.806467 2.146489 6.912585 47 H 10.897009 5.075213 13.184308 3.404368 10.998738 48 H 9.324622 5.884786 11.092371 3.404938 8.705544 26 27 28 29 30 26 C 0.000000 27 C 2.413619 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804016 6.148826 8.073800 7.527291 8.390851 33 H 5.755551 4.825505 6.829816 6.063895 6.962736 34 H 7.021078 6.359887 8.228136 7.669832 8.514636 35 H 6.211756 4.761005 7.162939 5.941538 7.047765 36 H 7.669659 6.422007 8.738493 7.660598 8.735765 37 H 6.492826 5.654145 7.607136 6.900783 7.786291 38 H 6.947017 5.176176 7.788335 6.252243 7.487638 39 H 8.782171 6.970310 9.663036 8.043104 9.335709 40 H 11.150589 10.206566 12.381137 11.534284 12.557985 41 H 11.193353 9.448693 12.122111 10.523903 11.818874 42 H 9.268756 8.446228 10.381129 9.651375 10.555644 43 H 2.929742 4.299370 4.258228 5.300124 5.283178 44 H 9.811703 8.161215 10.523023 8.996938 10.151634 45 H 1.084277 3.402074 2.131799 3.872812 3.385142 46 H 3.392203 1.083470 3.871817 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872758 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797541 0.000000 33 H 8.277017 3.312122 0.000000 34 H 9.878881 2.593855 1.778320 0.000000 35 H 8.297109 3.058463 4.282404 4.730456 0.000000 36 H 10.023411 2.492836 4.743557 4.531042 1.775912 37 H 9.105199 2.474574 4.897821 4.856645 1.774433 38 H 8.654510 4.034882 2.571808 3.478963 3.480643 39 H 10.486096 4.305569 4.508529 4.617703 3.518795 40 H 13.917359 4.512083 6.141398 4.678343 6.463605 41 H 12.964220 5.796013 6.571737 6.158345 5.545955 42 H 11.835741 4.756164 3.632457 2.540781 6.741893 43 H 6.623148 5.156665 4.671479 5.291632 5.938300 44 H 11.136774 6.907496 4.774628 5.187817 7.120307 45 H 4.583692 6.828614 6.010695 7.074205 6.644237 46 H 4.597577 5.588890 4.280358 5.824889 3.959019 47 H 2.675654 8.947849 7.744576 9.086275 8.163150 48 H 2.675796 8.059311 6.514527 8.172907 6.186694 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979347 4.815213 0.000000 39 H 3.149885 4.689412 2.394785 0.000000 40 H 4.973052 6.181343 6.023025 4.948314 0.000000 41 H 4.518752 6.285511 4.734767 2.494154 4.297952 42 H 6.246236 7.042839 4.522382 5.255252 4.317022 43 H 6.830497 5.623959 6.644413 8.318917 9.355307 44 H 7.183244 8.308090 3.709128 4.560080 6.823434 45 H 7.949874 6.655726 7.499234 9.293984 11.201527 46 H 5.630027 5.099167 4.217517 5.943336 9.439535 47 H 9.706622 8.493304 8.834664 10.723927 13.291032 48 H 7.930741 7.348279 6.307474 8.008315 11.862948 41 42 43 44 45 41 H 0.000000 42 H 6.043212 0.000000 43 H 10.463357 7.604941 0.000000 44 H 5.541771 4.166383 9.360408 0.000000 45 H 11.636932 9.362714 2.295561 10.334075 0.000000 46 H 8.425452 7.825782 4.765798 7.322447 4.294798 47 H 13.175184 11.234706 4.715158 11.495767 2.454997 48 H 10.459433 10.012328 6.316060 8.903068 4.956842 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627297 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 3103.0257435559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9836235150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3181 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000003348 -0.000002407 2 9 0.000000308 -0.000002181 -0.000000451 3 9 -0.000000315 0.000001952 0.000000454 4 8 -0.000000175 0.000001609 0.000000582 5 7 0.000000146 -0.000001123 0.000003046 6 7 0.000000251 -0.000000476 -0.000001475 7 7 0.000000099 0.000000556 0.000003865 8 7 0.000000173 -0.000001031 0.000005281 9 7 -0.000000465 0.000001941 -0.000000479 10 6 -0.000000074 0.000000182 0.000000302 11 6 0.000000104 -0.000000481 -0.000001700 12 6 0.000000235 -0.000001169 0.000001384 13 6 -0.000000159 0.000000726 -0.000000198 14 6 -0.000000256 0.000001041 -0.000003132 15 6 0.000000072 -0.000001152 -0.000001527 16 6 0.000000009 -0.000000615 0.000000293 17 6 -0.000000298 0.000002365 0.000000686 18 6 -0.000000040 -0.000001509 -0.000001866 19 6 0.000000175 -0.000000145 0.000000114 20 6 -0.000000566 0.000002736 0.000000687 21 6 0.000000509 -0.000001387 0.000004173 22 6 0.000000644 -0.000003094 -0.000001999 23 6 -0.000000222 0.000001569 0.000000137 24 6 0.000000216 -0.000000794 -0.000001435 25 6 -0.000000048 0.000000672 0.000005735 26 6 0.000000382 -0.000001722 -0.000001999 27 6 -0.000000168 0.000001039 -0.000000996 28 6 -0.000000016 -0.000001144 -0.000001545 29 6 -0.000000386 0.000001511 -0.000000378 30 6 -0.000000158 0.000000722 -0.000001116 31 6 -0.000000045 0.000001227 -0.000000727 32 1 0.000000257 -0.000001362 -0.000002104 33 1 0.000000309 -0.000001452 0.000001600 34 1 0.000000393 -0.000002480 0.000001012 35 1 -0.000000405 0.000002118 -0.000002620 36 1 -0.000000330 0.000001699 -0.000002953 37 1 -0.000000217 0.000000700 -0.000004320 38 1 -0.000000339 0.000001780 0.000001848 39 1 -0.000000518 0.000003273 0.000000774 40 1 0.000000164 -0.000001153 -0.000000201 41 1 -0.000000705 0.000004095 0.000000889 42 1 0.000000484 -0.000002702 0.000003650 43 1 0.000000731 -0.000004209 -0.000002274 44 1 -0.000000143 0.000001541 0.000006353 45 1 0.000000442 -0.000003056 -0.000002505 46 1 -0.000000253 0.000001614 -0.000000394 47 1 0.000000303 -0.000001797 -0.000002056 48 1 -0.000000491 0.000002911 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001759 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 0.000000081 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 9.00D-11 DEPred=-2.70D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.32563297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36192 0.63808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 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0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64656 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.524457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702600 2.596029 2 9 0 -3.549748 -0.996953 1.767314 3 9 0 -6.992058 -0.956254 -1.398065 4 8 0 -0.814855 0.235630 -1.266409 5 7 0 -2.118017 2.018920 0.700443 6 7 0 1.555451 -1.053174 0.250005 7 7 0 -1.848187 2.725570 -0.421888 8 7 0 -3.657587 3.572029 0.624026 9 7 0 8.632080 0.992197 -1.669921 10 6 0 -1.513921 -0.222725 -0.135130 11 6 0 -0.878885 -1.581449 0.288209 12 6 0 -1.366053 0.817228 1.003290 13 6 0 -2.998719 -0.432967 -0.467665 14 6 0 -0.818761 -2.562031 -0.887499 15 6 0 0.489172 -1.409239 0.897562 16 6 0 -3.943091 -0.804535 0.487818 17 6 0 -3.470886 -0.248744 -1.767170 18 6 0 2.658566 -0.984781 1.075104 19 6 0 -5.286272 -0.986607 0.208958 20 6 0 -4.810120 -0.420893 -2.100120 21 6 0 -3.202441 2.529617 1.300693 22 6 0 2.416982 -1.301246 2.383379 23 6 0 -5.695597 -0.786913 -1.100055 24 6 0 3.953525 -0.574080 0.498790 25 6 0 -2.798486 3.644455 -0.421745 26 6 0 5.151760 -0.726262 1.207637 27 6 0 3.989685 -0.017083 -0.785402 28 6 0 6.357025 -0.323069 0.655868 29 6 0 5.189592 0.387608 -1.348670 30 6 0 6.378896 0.237036 -0.626888 31 6 0 7.624981 0.654403 -1.203905 32 1 0 -1.530676 -1.998295 1.060818 33 1 0 -0.311738 1.081044 1.105897 34 1 0 -1.733469 0.429153 1.952148 35 1 0 -0.159693 -2.178680 -1.667197 36 1 0 -1.814744 -2.714463 -1.309973 37 1 0 -0.436456 -3.527439 -0.547882 38 1 0 -1.011854 1.182628 -1.366697 39 1 0 -2.757862 0.030875 -2.532844 40 1 0 -5.983276 -1.271855 0.986447 41 1 0 -5.164095 -0.275456 -3.113373 42 1 0 -3.611576 2.120383 2.212967 43 1 0 3.101840 -1.308114 3.218281 44 1 0 -2.866383 4.390527 -1.200225 45 1 0 5.152419 -1.174032 2.195139 46 1 0 3.063272 0.096571 -1.335629 47 1 0 7.280159 -0.445666 1.210648 48 1 0 5.209149 0.820548 -2.342342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600367 4.266425 6.292516 0.000000 5 N 5.073524 3.504791 6.083722 2.957508 0.000000 6 N 2.560130 5.326204 8.705483 3.094976 4.809888 7 N 5.960913 4.641670 6.400638 2.825029 1.353436 8 N 7.158782 4.711087 5.976027 4.773513 2.188211 9 N 9.348246 12.812816 15.747510 9.485769 11.056101 10 C 3.851182 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372227 2.392219 3.829887 12 C 3.662966 2.939985 6.368962 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920987 4.117742 6.399125 2.823207 5.019436 15 C 1.745161 4.152026 7.838616 3.014772 4.311446 16 C 5.233944 1.352351 3.588283 3.734316 3.368679 17 C 6.250857 3.613670 3.610466 2.745884 3.614092 18 C 2.534431 6.246797 9.962527 4.363112 5.654939 19 C 6.542099 2.333259 2.343746 4.864580 4.394610 20 C 7.399411 4.108216 2.353794 4.133793 4.587294 21 C 5.942285 3.574221 5.813414 4.189624 1.340555 22 C 1.715644 6.006163 10.146348 5.111527 5.867026 23 C 7.497148 3.587561 1.341007 4.989479 4.890150 24 C 3.981742 7.621489 11.115301 5.148690 6.605145 25 C 7.097814 5.186429 6.301252 4.033402 2.089188 26 C 4.705953 8.723689 12.422355 6.530439 7.787357 27 C 4.968845 8.019948 11.038844 4.835167 6.607349 28 C 6.079921 9.991676 13.521006 7.446017 8.792795 29 C 6.287152 9.380961 12.255652 6.006933 7.762808 30 C 6.759635 10.287512 13.446229 7.222122 8.782622 31 C 8.190718 11.680312 14.706792 8.450450 10.020701 32 H 2.775466 2.361880 6.079362 3.304362 4.075887 33 H 3.335157 3.903877 7.419372 2.568207 2.075246 34 H 3.345009 2.316638 6.387178 3.352672 2.059612 35 H 4.387742 4.968382 6.946076 2.533528 5.201980 36 H 4.787816 3.928075 5.468422 3.115241 5.151568 37 H 3.827772 4.632071 7.092935 3.849696 5.928580 38 H 5.213085 4.584049 6.351271 0.972456 2.489186 39 H 6.457833 4.491646 4.493391 2.328317 3.849139 40 H 6.948563 2.570483 2.608283 5.836133 5.084410 41 H 8.352196 5.191126 2.597541 4.752723 5.393324 42 H 5.821937 3.149637 5.825196 4.845616 2.128084 43 H 2.452565 6.815112 11.105009 6.151105 6.682482 44 H 8.044061 6.188555 6.756360 4.634254 3.130033 45 H 4.439708 8.714477 12.666762 7.041152 8.080117 46 H 4.897780 7.386209 10.110490 3.881237 5.889547 47 H 6.780732 10.858208 14.517653 8.492893 9.729347 48 H 7.108163 9.844331 12.366007 6.147226 8.023839 6 7 8 9 10 6 N 0.000000 7 N 5.129824 0.000000 8 N 6.979123 2.254852 0.000000 9 N 7.612381 10.695708 12.765330 0.000000 10 C 3.202971 2.981008 4.424000 10.333100 0.000000 11 C 2.491290 4.471487 5.864494 10.045715 1.558402 12 C 3.549793 2.430094 3.603318 10.350814 1.548989 13 C 4.651900 3.361871 4.203081 11.779304 1.536036 14 C 3.034378 5.406962 6.926062 10.127345 2.553754 15 C 1.297330 4.929589 6.487177 8.869376 2.546891 16 C 5.509296 4.204502 4.387982 12.884837 2.574380 17 C 5.475414 3.645474 4.511206 12.166806 2.548321 18 C 1.379250 6.026484 7.801396 6.864872 4.410788 19 C 6.842170 5.098889 4.858607 14.183314 3.864265 20 C 6.814937 4.635704 4.969178 13.523116 3.842575 21 C 6.047964 2.199929 1.323503 12.298134 3.533847 22 C 2.314100 6.502033 7.984017 7.766375 4.791461 23 C 7.380464 5.253571 5.111390 14.448955 4.328487 24 C 2.458086 6.737596 8.668041 5.389379 5.515277 25 C 6.440165 1.321899 1.355336 11.800434 4.085013 26 C 3.735956 7.973064 9.819395 4.831778 6.818202 27 C 2.840959 6.460266 8.564402 4.832479 5.545703 28 C 4.873694 8.819369 10.745477 3.509287 7.911229 29 C 4.223576 7.473641 9.607530 3.509909 6.839757 30 C 5.069438 8.597658 10.649787 2.595193 7.921475 31 C 6.470615 9.728422 11.796195 1.159968 9.242898 32 H 3.327890 4.961264 5.978550 10.939908 2.140846 33 H 2.962065 2.720159 4.199037 9.365092 2.164533 34 H 3.988932 3.304957 3.917118 10.994591 2.197698 35 H 2.807872 5.334180 7.110248 9.346109 2.829651 36 H 4.068369 5.512148 6.830549 11.090763 2.771192 37 H 3.275105 6.411629 7.883623 10.194334 3.500348 38 H 3.768765 1.993185 4.083151 9.650579 1.934901 39 H 5.246340 3.541897 4.828572 11.462965 2.713068 40 H 7.577769 5.921299 5.385480 15.026339 4.725859 41 H 7.554433 5.219723 5.571432 13.929284 4.711314 42 H 6.373605 3.227732 2.152703 12.894058 3.924776 43 H 3.356631 7.350115 8.731312 7.731074 5.807640 44 H 7.161680 2.101098 2.150310 11.999330 4.923989 45 H 4.091006 8.429959 10.129645 5.633762 7.125674 46 H 2.471775 5.645262 7.815945 5.650268 4.742767 47 H 5.836452 9.800439 11.667060 3.491822 8.899251 48 H 4.855986 7.557991 9.746230 3.492574 7.152613 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839496 4.492049 17 C 3.566392 3.638964 1.394844 3.627517 4.912189 18 C 3.672707 4.410210 5.889781 4.293173 2.217647 19 C 4.448054 4.387813 2.448925 4.862390 5.831685 20 C 4.744008 4.798510 2.438489 4.688910 6.168097 21 C 4.829586 2.528447 3.456225 6.032826 5.413419 22 C 3.915481 4.550158 6.181600 4.770561 2.436343 23 C 5.075360 5.073684 2.792551 5.194204 6.529098 24 C 4.940782 5.521610 7.020516 5.352425 3.585841 25 C 5.612394 3.475025 4.082593 6.531209 6.171635 26 C 6.159981 6.701195 8.326042 6.588381 4.722535 27 C 5.225213 5.707839 7.007975 5.441354 4.126023 28 C 7.353713 7.814533 9.423607 7.673776 5.972427 29 C 6.586575 6.978020 8.276349 6.709199 5.510732 30 C 7.537882 7.935889 9.402868 7.727157 6.302620 31 C 8.918585 9.259423 10.704551 9.041146 7.719751 32 H 1.093397 2.820918 2.634704 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183622 2.624190 34 H 2.746184 1.089004 2.863495 4.224626 3.071151 35 H 2.167379 4.190736 3.542099 1.090530 2.755186 36 H 2.171114 4.245627 2.704903 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780130 3.754693 39 H 3.753463 3.880687 2.130288 3.631864 4.938102 40 H 5.161220 5.067869 3.424289 5.643443 6.474516 41 H 5.624891 5.706662 3.422490 5.391185 7.023709 42 H 4.987570 2.864246 3.752463 6.271978 5.568182 43 H 4.950374 5.420824 7.181149 5.813849 3.495997 44 H 6.467617 4.458131 4.880599 7.254558 7.021235 45 H 6.338690 6.919256 8.607018 6.861791 4.846122 46 H 4.581833 5.060514 6.146666 4.726432 3.725668 47 H 8.289203 8.740417 10.415000 8.629815 6.866149 48 H 7.053618 7.377435 8.512039 7.063575 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796356 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510825 4.147666 6.837638 4.230611 4.780760 22 C 6.655103 7.280233 1.367515 8.010445 8.550310 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899986 7.769317 1.475714 9.253542 9.142171 25 C 4.683048 4.173642 7.310936 5.294677 4.836390 26 C 9.123627 9.133866 2.510062 10.488930 10.501122 27 C 8.072800 7.528456 2.483908 9.379345 8.906634 28 C 10.312732 10.122474 3.780505 11.670749 11.502617 29 C 9.391474 8.693903 3.763538 10.679813 10.060447 30 C 10.434119 9.927458 4.269715 11.758915 11.304750 31 C 11.781796 11.146802 5.704917 13.091583 12.513641 32 H 2.751933 3.850046 4.310124 3.981668 4.820216 33 H 4.138134 4.472478 3.618189 5.461288 5.724492 34 H 2.923812 4.160707 4.696636 4.203035 5.158415 35 H 4.565793 3.833881 4.109525 5.587737 4.990362 36 H 3.377830 3.005263 5.356388 4.164630 3.854488 37 H 4.558878 4.630796 4.321847 5.527147 5.584712 38 H 3.997523 2.873333 4.912437 5.045683 4.187603 39 H 3.350683 1.082981 6.586847 3.865955 2.145485 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411918 4.634010 7.088826 4.058824 5.147554 43 H 7.572322 8.317313 2.212294 8.917388 9.574532 44 H 5.567536 4.712715 8.037171 6.062609 5.266658 45 H 9.261737 9.535063 2.740364 10.627620 10.875139 46 H 7.295620 6.557490 2.672965 8.560018 7.927327 47 H 11.252226 11.157559 4.654904 12.617892 12.535416 48 H 9.716696 8.764542 4.630725 10.951201 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793619 8.843799 0.000000 24 C 7.841163 2.537994 9.783003 0.000000 25 C 2.091132 7.715554 5.337637 8.014554 0.000000 26 C 8.966721 3.031829 11.090278 1.400497 9.217616 27 C 7.909751 3.763462 9.720922 1.400251 7.721293 28 C 9.996850 4.411923 12.188688 2.421671 10.036228 29 C 9.057237 4.946492 10.951193 2.421944 8.676152 30 C 10.038602 5.208146 12.127066 2.794187 9.791676 31 C 11.270426 6.619398 13.398730 4.229412 10.872021 32 H 4.832632 4.221261 4.845966 5.693920 5.970424 33 H 3.239209 3.840987 6.110763 4.615245 3.884414 34 H 2.644660 4.517354 5.147156 5.954883 4.136157 35 H 6.343087 4.880195 5.736279 4.917805 6.513315 36 H 6.020104 5.791850 4.338264 6.412939 6.495577 37 H 6.910560 4.657288 5.956000 5.393495 7.551898 38 H 3.705134 5.655936 5.087989 5.587580 3.185212 39 H 4.597539 7.261048 3.369264 7.389147 4.185254 40 H 4.720485 8.515669 2.161347 9.973200 6.024616 41 H 5.585740 9.420152 2.144185 9.811621 5.310995 42 H 1.080328 6.933981 4.875616 8.211534 3.150495 43 H 7.625568 1.079879 9.813998 2.942755 8.520068 44 H 3.135364 8.552920 5.900878 8.604947 1.080400 45 H 9.182632 2.744856 11.344056 2.162149 9.658301 46 H 7.220046 4.025246 8.806464 2.146489 6.912514 47 H 10.897033 5.075215 13.184310 3.404368 10.998767 48 H 9.324562 5.884780 11.092370 3.404938 8.705478 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148830 8.073797 7.527295 8.390851 33 H 5.755564 4.825468 6.829822 6.063859 6.962721 34 H 7.021087 6.359859 8.228140 7.669804 8.514623 35 H 6.211741 4.761029 7.162928 5.941561 7.047771 36 H 7.669646 6.422027 8.738484 7.660617 8.735770 37 H 6.492812 5.654179 7.607128 6.900817 7.786305 38 H 6.947028 5.176157 7.788342 6.252225 7.487633 39 H 8.782174 6.970312 9.663040 8.043106 9.335712 40 H 11.150589 10.206560 12.381136 11.534278 12.557982 41 H 11.193356 9.448698 12.122115 10.523909 11.818879 42 H 9.268772 8.446191 10.381138 9.651337 10.555629 43 H 2.929746 4.299362 4.258228 5.300115 5.283172 44 H 9.811725 8.161174 10.523038 8.996895 10.151620 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276999 3.312125 0.000000 34 H 9.878866 2.593858 1.778320 0.000000 35 H 8.297116 3.058463 4.282402 4.730457 0.000000 36 H 10.023418 2.492837 4.743556 4.531044 1.775912 37 H 9.105215 2.474573 4.897822 4.856646 1.774433 38 H 8.654504 4.034882 2.571809 3.478963 3.480643 39 H 10.486100 4.305569 4.508527 4.617701 3.518802 40 H 13.917355 4.512083 6.141396 4.678340 6.463612 41 H 12.964226 5.796014 6.571735 6.158342 5.545966 42 H 11.835722 4.756165 3.632459 2.540782 6.741892 43 H 6.623142 5.156666 4.671483 5.291635 5.938297 44 H 11.136757 6.907494 4.774629 5.187816 7.120303 45 H 4.583692 6.828605 6.010726 7.074228 6.644207 46 H 4.597577 5.588898 4.280295 5.824844 3.959067 47 H 2.675653 8.947844 7.744593 9.086287 8.163132 48 H 2.675796 8.059318 6.514476 8.172868 6.186732 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979342 4.815213 0.000000 39 H 3.149883 4.689414 2.394782 0.000000 40 H 4.973060 6.181346 6.023023 4.948314 0.000000 41 H 4.518757 6.285516 4.734764 2.494155 4.297952 42 H 6.246234 7.042838 4.522381 5.255245 4.317013 43 H 6.830497 5.623960 6.644418 8.318921 9.355305 44 H 7.183235 8.308085 3.709124 4.560068 6.823425 45 H 7.949848 6.655690 7.499252 9.293986 11.201527 46 H 5.630063 5.099225 4.217480 5.943336 9.439526 47 H 9.706607 8.493285 8.834677 10.723931 13.291033 48 H 7.930772 7.348328 6.307445 8.008317 11.862941 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463360 7.604945 0.000000 44 H 5.541752 4.166382 9.360416 0.000000 45 H 11.636933 9.362750 2.295577 10.334118 0.000000 46 H 8.425458 7.825722 4.765787 7.322376 4.294798 47 H 13.175188 11.234729 4.715162 11.495798 2.454998 48 H 10.459441 10.012272 6.316049 8.902999 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627299 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 3103.0263660764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9842460031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2900 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 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 0.000000569 -0.000003356 -0.000002185 2 9 0.000000379 -0.000002215 -0.000000279 3 9 -0.000000298 0.000001945 0.000000431 4 8 -0.000000241 0.000001590 0.000000668 5 7 0.000000042 -0.000000960 0.000003286 6 7 -0.000000072 -0.000000431 -0.000001601 7 7 0.000000060 0.000000590 0.000003926 8 7 0.000000308 -0.000000876 0.000005562 9 7 -0.000000528 0.000001831 -0.000000417 10 6 -0.000000043 0.000000199 0.000000106 11 6 -0.000000051 -0.000000368 -0.000001761 12 6 0.000000327 -0.000001364 0.000001455 13 6 -0.000000113 0.000000645 0.000000236 14 6 -0.000000246 0.000001143 -0.000003016 15 6 0.000000321 -0.000001135 -0.000001870 16 6 0.000000040 -0.000000521 -0.000000252 17 6 -0.000000325 0.000002322 0.000000639 18 6 0.000000064 -0.000001501 -0.000001784 19 6 0.000000072 -0.000000170 0.000000028 20 6 -0.000000486 0.000002780 0.000000618 21 6 0.000000371 -0.000001529 0.000004062 22 6 0.000000489 -0.000003184 -0.000001925 23 6 -0.000000294 0.000001501 0.000000399 24 6 0.000000233 -0.000000745 -0.000001458 25 6 -0.000000075 0.000000679 0.000005367 26 6 0.000000285 -0.000001719 -0.000001921 27 6 -0.000000210 0.000000891 -0.000000840 28 6 0.000000065 -0.000001079 -0.000001507 29 6 -0.000000386 0.000001533 -0.000000599 30 6 -0.000000331 0.000000567 -0.000000914 31 6 0.000000290 0.000001475 -0.000000952 32 1 0.000000208 -0.000001363 -0.000002104 33 1 0.000000293 -0.000001430 0.000001588 34 1 0.000000441 -0.000002471 0.000001030 35 1 -0.000000418 0.000002103 -0.000002630 36 1 -0.000000320 0.000001690 -0.000002956 37 1 -0.000000195 0.000000676 -0.000004317 38 1 -0.000000282 0.000001708 0.000001844 39 1 -0.000000551 0.000003292 0.000000749 40 1 0.000000192 -0.000001149 -0.000000217 41 1 -0.000000689 0.000004097 0.000000873 42 1 0.000000562 -0.000002758 0.000003549 43 1 0.000000678 -0.000004224 -0.000002268 44 1 -0.000000136 0.000001578 0.000006370 45 1 0.000000448 -0.000002924 -0.000002511 46 1 -0.000000288 0.000001544 -0.000000452 47 1 0.000000301 -0.000001710 -0.000002025 48 1 -0.000000461 0.000002801 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000075 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= -7.14D-11 DEPred=-4.52D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.18170132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52074 0.47926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D100 3.13900 0.00000 -0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 -0.00000 0.00000 0.00000 -3.13059 D102 0.02416 -0.00000 -0.00000 0.00000 -0.00000 0.02416 D103 0.00937 0.00000 -0.00000 0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11907 D105 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000014 0.000004 NO Predicted change in Energy=-2.364535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702598 2.596027 2 9 0 -3.549749 -0.996957 1.767312 3 9 0 -6.992058 -0.956248 -1.398068 4 8 0 -0.814855 0.235634 -1.266407 5 7 0 -2.118019 2.018917 0.700449 6 7 0 1.555452 -1.053176 0.250003 7 7 0 -1.848190 2.725570 -0.421881 8 7 0 -3.657588 3.572028 0.624039 9 7 0 8.632082 0.992193 -1.669923 10 6 0 -1.513921 -0.222724 -0.135131 11 6 0 -0.878884 -1.581449 0.288205 12 6 0 -1.366054 0.817225 1.003292 13 6 0 -2.998719 -0.432966 -0.467666 14 6 0 -0.818759 -2.562028 -0.887505 15 6 0 0.489172 -1.409241 0.897559 16 6 0 -3.943091 -0.804536 0.487816 17 6 0 -3.470885 -0.248740 -1.767170 18 6 0 2.658566 -0.984781 1.075103 19 6 0 -5.286273 -0.986607 0.208955 20 6 0 -4.810120 -0.420887 -2.100122 21 6 0 -3.202441 2.529613 1.300703 22 6 0 2.416980 -1.301245 2.383378 23 6 0 -5.695597 -0.786908 -1.100058 24 6 0 3.953526 -0.574081 0.498788 25 6 0 -2.798489 3.644455 -0.421733 26 6 0 5.151757 -0.726239 1.207647 27 6 0 3.989689 -0.017109 -0.785414 28 6 0 6.357023 -0.323047 0.655878 29 6 0 5.189596 0.387581 -1.348682 30 6 0 6.378897 0.237032 -0.626889 31 6 0 7.624982 0.654399 -1.203907 32 1 0 -1.530676 -1.998298 1.060812 33 1 0 -0.311739 1.081042 1.105900 34 1 0 -1.733469 0.429147 1.952150 35 1 0 -0.159691 -2.178675 -1.667202 36 1 0 -1.814742 -2.714460 -1.309980 37 1 0 -0.436454 -3.527438 -0.547891 38 1 0 -1.011856 1.182631 -1.366694 39 1 0 -2.757862 0.030881 -2.532845 40 1 0 -5.983277 -1.271856 0.986443 41 1 0 -5.164095 -0.275447 -3.113375 42 1 0 -3.611573 2.120377 2.212977 43 1 0 3.101837 -1.308111 3.218281 44 1 0 -2.866388 4.390529 -1.200211 45 1 0 5.152414 -1.173987 2.195158 46 1 0 3.063278 0.096526 -1.335649 47 1 0 7.280153 -0.445625 1.210666 48 1 0 5.209156 0.820500 -2.342363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600365 4.266425 6.292516 0.000000 5 N 5.073518 3.504789 6.083720 2.957509 0.000000 6 N 2.560130 5.326205 8.705485 3.094977 4.809890 7 N 5.960908 4.641667 6.400633 2.825030 1.353436 8 N 7.158775 4.711085 5.976026 4.773515 2.188211 9 N 9.348247 12.812818 15.747511 9.485769 11.056106 10 C 3.851179 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108522 6.372228 2.392218 3.829887 12 C 3.662960 2.939984 6.368961 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920990 4.117743 6.399127 2.823206 5.019436 15 C 1.745161 4.152027 7.838617 3.014772 4.311445 16 C 5.233942 1.352351 3.588283 3.734316 3.368678 17 C 6.250855 3.613670 3.610466 2.745884 3.614092 18 C 2.534431 6.246797 9.962527 4.363111 5.654938 19 C 6.542098 2.333259 2.343746 4.864580 4.394607 20 C 7.399410 4.108215 2.353794 4.133793 4.587292 21 C 5.942277 3.574220 5.813415 4.189626 1.340555 22 C 1.715644 6.006162 10.146347 5.111525 5.867021 23 C 7.497148 3.587561 1.341007 4.989479 4.890148 24 C 3.981742 7.621490 11.115301 5.148690 6.605146 25 C 7.097808 5.186426 6.301248 4.033403 2.089188 26 C 4.705953 8.723687 12.422355 6.530436 7.787347 27 C 4.968846 8.019953 11.038845 4.835171 6.607366 28 C 6.079921 9.991675 13.521006 7.446014 8.792787 29 C 6.287153 9.380966 12.255653 6.006937 7.762824 30 C 6.759636 10.287514 13.446229 7.222122 8.782626 31 C 8.190719 11.680314 14.706793 8.450451 10.020706 32 H 2.775467 2.361881 6.079364 3.304361 4.075887 33 H 3.335151 3.903877 7.419372 2.568206 2.075246 34 H 3.345002 2.316638 6.387178 3.352672 2.059612 35 H 4.387744 4.968383 6.946078 2.533528 5.201980 36 H 4.787818 3.928077 5.468425 3.115241 5.151568 37 H 3.827776 4.632073 7.092938 3.849696 5.928580 38 H 5.213082 4.584048 6.351269 0.972456 2.489187 39 H 6.457831 4.491646 4.493391 2.328318 3.849140 40 H 6.948562 2.570483 2.608283 5.836133 5.084408 41 H 8.352196 5.191126 2.597541 4.752723 5.393323 42 H 5.821928 3.149637 5.825199 4.845618 2.128084 43 H 2.452564 6.815110 11.105008 6.151102 6.682476 44 H 8.044056 6.188552 6.756355 4.634256 3.130033 45 H 4.439708 8.714472 12.666763 7.041147 8.080098 46 H 4.897782 7.386217 10.110491 3.881245 5.889577 47 H 6.780732 10.858205 14.517653 8.492889 9.729333 48 H 7.108164 9.844338 12.366008 6.147231 8.023864 6 7 8 9 10 6 N 0.000000 7 N 5.129827 0.000000 8 N 6.979126 2.254852 0.000000 9 N 7.612381 10.695715 12.765336 0.000000 10 C 3.202972 2.981007 4.424002 10.333102 0.000000 11 C 2.491290 4.471487 5.864495 10.045715 1.558402 12 C 3.549794 2.430094 3.603318 10.350817 1.548989 13 C 4.651901 3.361869 4.203083 11.779305 1.536036 14 C 3.034376 5.406962 6.926064 10.127342 2.553754 15 C 1.297330 4.929589 6.487177 8.869376 2.546890 16 C 5.509297 4.204498 4.387981 12.884838 2.574380 17 C 5.475415 3.645472 4.511209 12.166807 2.548321 18 C 1.379250 6.026485 7.801395 6.864873 4.410787 19 C 6.842171 5.098884 4.858606 14.183315 3.864265 20 C 6.814938 4.635700 4.969180 13.523116 3.842575 21 C 6.047966 2.199929 1.323503 12.298138 3.533848 22 C 2.314100 6.502030 7.984011 7.766376 4.791459 23 C 7.380465 5.253567 5.111391 14.448956 4.328487 24 C 2.458086 6.737599 8.668042 5.389380 5.515277 25 C 6.440168 1.321899 1.355336 11.800441 4.085013 26 C 3.735958 7.973055 9.819381 4.831778 6.818199 27 C 2.840957 6.460285 8.564421 4.832479 5.545708 28 C 4.873695 8.819362 10.745466 3.509288 7.911227 29 C 4.223574 7.473660 9.607549 3.509909 6.839761 30 C 5.069438 8.597664 10.649791 2.595193 7.921476 31 C 6.470616 9.728428 11.796200 1.159968 9.242899 32 H 3.327890 4.961263 5.978550 10.939908 2.140846 33 H 2.962068 2.720160 4.199037 9.365096 2.164534 34 H 3.988933 3.304957 3.917118 10.994593 2.197698 35 H 2.807871 5.334180 7.110250 9.346106 2.829651 36 H 4.068368 5.512147 6.830552 11.090760 2.771193 37 H 3.275102 6.411629 7.883624 10.194330 3.500348 38 H 3.768767 1.993186 4.083153 9.650583 1.934901 39 H 5.246341 3.541896 4.828576 11.462965 2.713068 40 H 7.577770 5.921295 5.385478 15.026341 4.725859 41 H 7.554434 5.219719 5.571435 13.929284 4.711314 42 H 6.373606 3.227732 2.152703 12.894061 3.924778 43 H 3.356631 7.350111 8.731304 7.731077 5.807638 44 H 7.161683 2.101098 2.150310 11.999338 4.923989 45 H 4.091009 8.429941 10.129620 5.633763 7.125669 46 H 2.471770 5.645296 7.815979 5.650268 4.742776 47 H 5.836455 9.800426 11.667041 3.491823 8.899247 48 H 4.855983 7.558021 9.746260 3.492574 7.152619 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839497 4.492050 17 C 3.566392 3.638964 1.394844 3.627518 4.912189 18 C 3.672707 4.410209 5.889780 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862392 5.831685 20 C 4.744009 4.798509 2.438489 4.688911 6.168098 21 C 4.829586 2.528447 3.456227 6.032828 5.413419 22 C 3.915481 4.550153 6.181599 4.770562 2.436343 23 C 5.075361 5.073684 2.792551 5.194206 6.529099 24 C 4.940782 5.521610 7.020517 5.352424 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171636 26 C 6.159983 6.701186 8.326040 6.588388 4.722536 27 C 5.225211 5.707851 7.007977 5.441343 4.126021 28 C 7.353714 7.814527 9.423605 7.673781 5.972428 29 C 6.586572 6.978031 8.276351 6.709188 5.510731 30 C 7.537882 7.935892 9.402868 7.727154 6.302620 31 C 8.918585 9.259426 10.704552 9.041144 7.719751 32 H 1.093397 2.820918 2.634704 2.149549 2.110314 33 H 2.842382 1.091654 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863495 4.224626 3.071150 35 H 2.167379 4.190736 3.542099 1.090530 2.755186 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424008 2.714043 3.780130 3.754694 39 H 3.753463 3.880687 2.130288 3.631864 4.938102 40 H 5.161222 5.067869 3.424289 5.643445 6.474517 41 H 5.624892 5.706662 3.422490 5.391186 7.023710 42 H 4.987570 2.864245 3.752466 6.271979 5.568181 43 H 4.950374 5.420819 7.181147 5.813851 3.495997 44 H 6.467618 4.458131 4.880598 7.254559 7.021236 45 H 6.338695 6.919240 8.607015 6.861805 4.846125 46 H 4.581829 5.060537 6.146671 4.726411 3.725665 47 H 8.289206 8.740406 10.414998 8.629825 6.866151 48 H 7.053615 7.377452 8.512043 7.063559 6.143866 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796355 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510826 4.147668 6.837636 4.230611 4.780763 22 C 6.655102 7.280232 1.367515 8.010444 8.550309 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899986 7.769317 1.475714 9.253543 9.142171 25 C 4.683045 4.173642 7.310937 5.294673 4.836389 26 C 9.123626 9.133866 2.510062 10.488929 10.501122 27 C 8.072803 7.528457 2.483908 9.379348 8.906634 28 C 10.312731 10.122473 3.780506 11.670749 11.502616 29 C 9.391477 8.693904 3.763539 10.679815 10.060448 30 C 10.434120 9.927458 4.269715 11.758916 11.304750 31 C 11.781797 11.146802 5.704918 13.091584 12.513641 32 H 2.751934 3.850046 4.310124 3.981669 4.820217 33 H 4.138133 4.472478 3.618188 5.461288 5.724491 34 H 2.923812 4.160708 4.696635 4.203035 5.158415 35 H 4.565794 3.833882 4.109525 5.587739 4.990363 36 H 3.377832 3.005263 5.356388 4.164632 3.854489 37 H 4.558880 4.630796 4.321847 5.527149 5.584714 38 H 3.997522 2.873331 4.912438 5.045681 4.187601 39 H 3.350683 1.082981 6.586846 3.865954 2.145485 40 H 2.151598 3.865393 8.647065 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411921 4.634014 7.088823 4.058827 5.147559 43 H 7.572320 8.317311 2.212294 8.917387 9.574531 44 H 5.567533 4.712714 8.037172 6.062605 5.266655 45 H 9.261734 9.535062 2.740364 10.627619 10.875140 46 H 7.295625 6.557493 2.672965 8.560022 7.927329 47 H 11.252224 11.157558 4.654904 12.617890 12.535415 48 H 9.716701 8.764544 4.630725 10.951204 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793620 8.843798 0.000000 24 C 7.841164 2.537995 9.783004 0.000000 25 C 2.091132 7.715550 5.337634 8.014556 0.000000 26 C 8.966708 3.031828 11.090278 1.400497 9.217606 27 C 7.909767 3.763464 9.720923 1.400251 7.721313 28 C 9.996840 4.411923 12.188688 2.421672 10.036220 29 C 9.057253 4.946494 10.951195 2.421944 8.676173 30 C 10.038604 5.208147 12.127067 2.794187 9.791682 31 C 11.270430 6.619399 13.398730 4.229412 10.872028 32 H 4.832632 4.221262 4.845967 5.693920 5.970424 33 H 3.239208 3.840982 6.110762 4.615246 3.884415 34 H 2.644659 4.517349 5.147156 5.954883 4.136157 35 H 6.343088 4.880197 5.736281 4.917803 6.513316 36 H 6.020106 5.791851 4.338266 6.412938 6.495578 37 H 6.910561 4.657291 5.956003 5.393494 7.551898 38 H 3.705136 5.655934 5.087987 5.587582 3.185214 39 H 4.597543 7.261046 3.369264 7.389147 4.185255 40 H 4.720485 8.515669 2.161347 9.973201 6.024612 41 H 5.585743 9.420151 2.144185 9.811621 5.310994 42 H 1.080328 6.933974 4.875619 8.211533 3.150494 43 H 7.625559 1.079879 9.813997 2.942756 8.520062 44 H 3.135364 8.552916 5.900874 8.604951 1.080400 45 H 9.182609 2.744853 11.344056 2.162149 9.658279 46 H 7.220076 4.025249 8.806467 2.146489 6.912551 47 H 10.897015 5.075214 13.184309 3.404368 10.998750 48 H 9.324589 5.884783 11.092372 3.404938 8.705511 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804014 6.148828 8.073799 7.527293 8.390851 33 H 5.755554 4.825483 6.829814 6.063873 6.962724 34 H 7.021078 6.359869 8.228133 7.669814 8.514625 35 H 6.211748 4.761016 7.162934 5.941549 7.047768 36 H 7.669653 6.422016 8.738489 7.660607 8.735768 37 H 6.492821 5.654163 7.607135 6.900802 7.786301 38 H 6.947024 5.176168 7.788339 6.252234 7.487636 39 H 8.782174 6.970313 9.663040 8.043107 9.335712 40 H 11.150588 10.206563 12.381135 11.534281 12.557983 41 H 11.193357 9.448698 12.122115 10.523909 11.818879 42 H 9.268758 8.446206 10.381126 9.651352 10.555630 43 H 2.929744 4.299366 4.258227 5.300119 5.283174 44 H 9.811715 8.161196 10.523030 8.996917 10.151627 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277003 3.312125 0.000000 34 H 9.878868 2.593858 1.778320 0.000000 35 H 8.297114 3.058463 4.282402 4.730456 0.000000 36 H 10.023415 2.492837 4.743556 4.531044 1.775912 37 H 9.105211 2.474574 4.897822 4.856646 1.774433 38 H 8.654507 4.034882 2.571810 3.478964 3.480642 39 H 10.486100 4.305569 4.508527 4.617702 3.518802 40 H 13.917356 4.512085 6.141396 4.678340 6.463614 41 H 12.964226 5.796015 6.571735 6.158342 5.545967 42 H 11.835724 4.756165 3.632457 2.540781 6.741894 43 H 6.623144 5.156666 4.671477 5.291629 5.938299 44 H 11.136765 6.907494 4.774630 5.187816 7.120304 45 H 4.583692 6.828610 6.010707 7.074212 6.644221 46 H 4.597578 5.588894 4.280324 5.824864 3.959041 47 H 2.675654 8.947847 7.744580 9.086276 8.163141 48 H 2.675796 8.059315 6.514497 8.172884 6.186713 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815212 0.000000 39 H 3.149883 4.689414 2.394780 0.000000 40 H 4.973062 6.181349 6.023021 4.948314 0.000000 41 H 4.518758 6.285518 4.734762 2.494155 4.297952 42 H 6.246237 7.042840 4.522383 5.255249 4.317014 43 H 6.830499 5.623963 6.644416 8.318919 9.355304 44 H 7.183235 8.308086 3.709126 4.560068 6.823419 45 H 7.949862 6.655711 7.499244 9.293986 11.201525 46 H 5.630043 5.099197 4.217500 5.943337 9.439531 47 H 9.706616 8.493299 8.834671 10.723930 13.291031 48 H 7.930756 7.348306 6.307460 8.008318 11.862945 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463359 7.604936 0.000000 44 H 5.541749 4.166382 9.360410 0.000000 45 H 11.636934 9.362725 2.295569 10.334097 0.000000 46 H 8.425458 7.825750 4.765792 7.322414 4.294798 47 H 13.175189 11.234710 4.715160 11.495782 2.454998 48 H 10.459440 10.012296 6.316054 8.903035 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627298 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 3103.0263950585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9842749876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000477 -0.000003382 -0.000002276 2 9 0.000000348 -0.000002202 -0.000000427 3 9 -0.000000317 0.000001933 0.000000430 4 8 -0.000000246 0.000001588 0.000000578 5 7 0.000000318 -0.000000891 0.000003056 6 7 0.000000158 -0.000000423 -0.000001535 7 7 -0.000000071 0.000000554 0.000004083 8 7 0.000000210 -0.000000685 0.000005413 9 7 -0.000000300 0.000001909 -0.000000520 10 6 -0.000000019 0.000000179 0.000000228 11 6 0.000000102 -0.000000442 -0.000001731 12 6 0.000000218 -0.000001210 0.000001480 13 6 -0.000000098 0.000000656 0.000000143 14 6 -0.000000259 0.000001114 -0.000003001 15 6 0.000000035 -0.000001173 -0.000001709 16 6 0.000000109 -0.000000587 0.000000117 17 6 -0.000000422 0.000002333 0.000000517 18 6 0.000000285 -0.000001471 -0.000001740 19 6 0.000000019 -0.000000164 0.000000013 20 6 -0.000000459 0.000002772 0.000000647 21 6 0.000000390 -0.000001623 0.000004064 22 6 0.000000528 -0.000003089 -0.000002170 23 6 -0.000000243 0.000001549 0.000000288 24 6 0.000000060 -0.000000773 -0.000001482 25 6 0.000000018 0.000000529 0.000005435 26 6 0.000000215 -0.000001733 -0.000001998 27 6 -0.000000146 0.000000898 -0.000000725 28 6 0.000000158 -0.000001051 -0.000001719 29 6 -0.000000304 0.000001590 -0.000000488 30 6 -0.000000104 0.000000620 -0.000000988 31 6 -0.000000327 0.000001283 -0.000000675 32 1 0.000000196 -0.000001358 -0.000002116 33 1 0.000000269 -0.000001447 0.000001565 34 1 0.000000441 -0.000002506 0.000001046 35 1 -0.000000406 0.000002112 -0.000002648 36 1 -0.000000356 0.000001690 -0.000002973 37 1 -0.000000203 0.000000684 -0.000004314 38 1 -0.000000276 0.000001779 0.000001848 39 1 -0.000000545 0.000003273 0.000000755 40 1 0.000000187 -0.000001148 -0.000000197 41 1 -0.000000677 0.000004083 0.000000906 42 1 0.000000513 -0.000002790 0.000003674 43 1 0.000000699 -0.000004235 -0.000002240 44 1 -0.000000152 0.000001581 0.000006366 45 1 0.000000464 -0.000003030 -0.000002522 46 1 -0.000000272 0.000001632 -0.000000422 47 1 0.000000267 -0.000001800 -0.000002070 48 1 -0.000000480 0.000002873 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001756 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 0.000000054 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.68D-11 DEPred=-2.36D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.68030760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52805 0.47195 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 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 -0.00000 0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 -0.00000 0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 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2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 -0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 0.00000 -0.00000 2.09352 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 -0.00000 0.00000 -2.84255 D6 -0.75684 0.00000 0.00000 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3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.516659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702599 2.596027 2 9 0 -3.549748 -0.996955 1.767313 3 9 0 -6.992060 -0.956249 -1.398064 4 8 0 -0.814855 0.235631 -1.266409 5 7 0 -2.118017 2.018918 0.700445 6 7 0 1.555452 -1.053176 0.250003 7 7 0 -1.848189 2.725570 -0.421885 8 7 0 -3.657587 3.572028 0.624033 9 7 0 8.632082 0.992197 -1.669920 10 6 0 -1.513921 -0.222725 -0.135131 11 6 0 -0.878884 -1.581450 0.288205 12 6 0 -1.366053 0.817226 1.003290 13 6 0 -2.998719 -0.432967 -0.467666 14 6 0 -0.818759 -2.562030 -0.887504 15 6 0 0.489172 -1.409241 0.897560 16 6 0 -3.943091 -0.804535 0.487818 17 6 0 -3.470886 -0.248742 -1.767170 18 6 0 2.658566 -0.984781 1.075103 19 6 0 -5.286273 -0.986606 0.208957 20 6 0 -4.810122 -0.420889 -2.100120 21 6 0 -3.202440 2.529615 1.300698 22 6 0 2.416980 -1.301245 2.383378 23 6 0 -5.695598 -0.786909 -1.100055 24 6 0 3.953526 -0.574081 0.498789 25 6 0 -2.798488 3.644454 -0.421739 26 6 0 5.151758 -0.726249 1.207643 27 6 0 3.989688 -0.017098 -0.785409 28 6 0 6.357024 -0.323056 0.655875 29 6 0 5.189595 0.387593 -1.348676 30 6 0 6.378897 0.237034 -0.626888 31 6 0 7.624982 0.654402 -1.203905 32 1 0 -1.530676 -1.998298 1.060813 33 1 0 -0.311738 1.081042 1.105897 34 1 0 -1.733468 0.429149 1.952148 35 1 0 -0.159691 -2.178678 -1.667201 36 1 0 -1.814742 -2.714461 -1.309979 37 1 0 -0.436455 -3.527439 -0.547889 38 1 0 -1.011856 1.182629 -1.366697 39 1 0 -2.757863 0.030877 -2.532845 40 1 0 -5.983276 -1.271854 0.986447 41 1 0 -5.164097 -0.275450 -3.113372 42 1 0 -3.611573 2.120380 2.212973 43 1 0 3.101837 -1.308111 3.218281 44 1 0 -2.866387 4.390527 -1.200218 45 1 0 5.152415 -1.174007 2.195150 46 1 0 3.063276 0.096546 -1.335641 47 1 0 7.280156 -0.445643 1.210659 48 1 0 5.209154 0.820521 -2.342353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600366 4.266425 6.292516 0.000000 5 N 5.073519 3.504790 6.083719 2.957509 0.000000 6 N 2.560130 5.326204 8.705485 3.094978 4.809889 7 N 5.960909 4.641668 6.400634 2.825029 1.353436 8 N 7.158777 4.711086 5.976024 4.773514 2.188211 9 N 9.348246 12.812817 15.747512 9.485770 11.056103 10 C 3.851179 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108521 6.372228 2.392218 3.829887 12 C 3.662962 2.939984 6.368961 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855146 14 C 3.920990 4.117744 6.399128 2.823206 5.019436 15 C 1.745161 4.152026 7.838617 3.014772 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368678 17 C 6.250855 3.613670 3.610466 2.745884 3.614092 18 C 2.534431 6.246796 9.962527 4.363112 5.654938 19 C 6.542097 2.333259 2.343746 4.864580 4.394607 20 C 7.399410 4.108216 2.353794 4.133793 4.587292 21 C 5.942279 3.574220 5.813413 4.189625 1.340555 22 C 1.715644 6.006161 10.146347 5.111526 5.867022 23 C 7.497147 3.587561 1.341007 4.989479 4.890148 24 C 3.981742 7.621489 11.115302 5.148691 6.605145 25 C 7.097809 5.186427 6.301247 4.033403 2.089188 26 C 4.705953 8.723687 12.422355 6.530438 7.787350 27 C 4.968845 8.019950 11.038846 4.835170 6.607358 28 C 6.079921 9.991674 13.521007 7.446016 8.792790 29 C 6.287152 9.380963 12.255654 6.006936 7.762816 30 C 6.759636 10.287512 13.446230 7.222123 8.782623 31 C 8.190718 11.680313 14.706794 8.450452 10.020703 32 H 2.775467 2.361881 6.079363 3.304361 4.075888 33 H 3.335153 3.903877 7.419371 2.568207 2.075246 34 H 3.345003 2.316638 6.387177 3.352672 2.059612 35 H 4.387744 4.968384 6.946080 2.533527 5.201980 36 H 4.787817 3.928078 5.468426 3.115239 5.151568 37 H 3.827776 4.632073 7.092938 3.849696 5.928580 38 H 5.213084 4.584049 6.351269 0.972456 2.489186 39 H 6.457832 4.491646 4.493391 2.328318 3.849139 40 H 6.948561 2.570483 2.608283 5.836133 5.084408 41 H 8.352196 5.191126 2.597541 4.752723 5.393323 42 H 5.821930 3.149637 5.825197 4.845617 2.128084 43 H 2.452565 6.815109 11.105008 6.151103 6.682477 44 H 8.044057 6.188553 6.756354 4.634255 3.130033 45 H 4.439708 8.714473 12.666762 7.041150 8.080106 46 H 4.897781 7.386214 10.110492 3.881242 5.889564 47 H 6.780732 10.858205 14.517654 8.492892 9.729339 48 H 7.108163 9.844335 12.366010 6.147230 8.023853 6 7 8 9 10 6 N 0.000000 7 N 5.129827 0.000000 8 N 6.979125 2.254852 0.000000 9 N 7.612381 10.695712 12.765333 0.000000 10 C 3.202971 2.981007 4.424001 10.333101 0.000000 11 C 2.491290 4.471487 5.864495 10.045715 1.558402 12 C 3.549793 2.430094 3.603318 10.350815 1.548989 13 C 4.651901 3.361869 4.203082 11.779305 1.536036 14 C 3.034376 5.406961 6.926063 10.127344 2.553754 15 C 1.297330 4.929589 6.487177 8.869376 2.546890 16 C 5.509296 4.204499 4.387980 12.884838 2.574380 17 C 5.475415 3.645472 4.511207 12.166808 2.548321 18 C 1.379250 6.026485 7.801395 6.864873 4.410788 19 C 6.842171 5.098885 4.858605 14.183315 3.864265 20 C 6.814938 4.635700 4.969178 13.523118 3.842575 21 C 6.047965 2.199929 1.323503 12.298135 3.533847 22 C 2.314100 6.502031 7.984012 7.766375 4.791459 23 C 7.380465 5.253567 5.111389 14.448957 4.328487 24 C 2.458086 6.737598 8.668042 5.389380 5.515277 25 C 6.440167 1.321899 1.355336 11.800438 4.085013 26 C 3.735957 7.973059 9.819387 4.831778 6.818201 27 C 2.840958 6.460277 8.564413 4.832479 5.545706 28 C 4.873695 8.819365 10.745470 3.509288 7.911228 29 C 4.223575 7.473652 9.607541 3.509909 6.839759 30 C 5.069438 8.597661 10.649789 2.595193 7.921476 31 C 6.470616 9.728426 11.796197 1.159968 9.242899 32 H 3.327890 4.961264 5.978550 10.939909 2.140846 33 H 2.962067 2.720160 4.199037 9.365093 2.164534 34 H 3.988932 3.304957 3.917118 10.994590 2.197698 35 H 2.807871 5.334180 7.110249 9.346107 2.829651 36 H 4.068368 5.512147 6.830551 11.090762 2.771192 37 H 3.275103 6.411629 7.883624 10.194332 3.500348 38 H 3.768768 1.993186 4.083152 9.650582 1.934901 39 H 5.246342 3.541895 4.828574 11.462967 2.713068 40 H 7.577769 5.921295 5.385477 15.026340 4.725859 41 H 7.554435 5.219719 5.571432 13.929287 4.711314 42 H 6.373606 3.227732 2.152703 12.894058 3.924777 43 H 3.356631 7.350112 8.731305 7.731075 5.807638 44 H 7.161683 2.101098 2.150310 11.999335 4.923989 45 H 4.091008 8.429949 10.129630 5.633763 7.125671 46 H 2.471773 5.645282 7.815965 5.650268 4.742772 47 H 5.836454 9.800432 11.667049 3.491822 8.899249 48 H 4.855985 7.558009 9.746247 3.492574 7.152617 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839498 4.492049 17 C 3.566392 3.638964 1.394844 3.627518 4.912189 18 C 3.672707 4.410209 5.889780 4.293173 2.217647 19 C 4.448054 4.387812 2.448925 4.862393 5.831685 20 C 4.744009 4.798509 2.438489 4.688912 6.168098 21 C 4.829586 2.528447 3.456226 6.032827 5.413419 22 C 3.915481 4.550154 6.181599 4.770562 2.436343 23 C 5.075361 5.073684 2.792551 5.194207 6.529099 24 C 4.940782 5.521609 7.020517 5.352425 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171636 26 C 6.159982 6.701189 8.326041 6.588384 4.722535 27 C 5.225212 5.707845 7.007977 5.441348 4.126022 28 C 7.353714 7.814528 9.423606 7.673779 5.972428 29 C 6.586573 6.978026 8.276351 6.709193 5.510732 30 C 7.537882 7.935890 9.402869 7.727156 6.302620 31 C 8.918586 9.259424 10.704553 9.041145 7.719751 32 H 1.093397 2.820919 2.634704 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624190 34 H 2.746184 1.089004 2.863495 4.224626 3.071150 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780129 3.754694 39 H 3.753463 3.880687 2.130288 3.631864 4.938102 40 H 5.161222 5.067869 3.424289 5.643446 6.474516 41 H 5.624892 5.706662 3.422490 5.391187 7.023710 42 H 4.987570 2.864246 3.752465 6.271979 5.568181 43 H 4.950374 5.420819 7.181147 5.813851 3.495997 44 H 6.467617 4.458131 4.880598 7.254558 7.021236 45 H 6.338693 6.919246 8.607016 6.861799 4.846124 46 H 4.581831 5.060527 6.146670 4.726420 3.725666 47 H 8.289205 8.740409 10.414999 8.629821 6.866150 48 H 7.053617 7.377444 8.512042 7.063566 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796356 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147667 6.837636 4.230610 4.780761 22 C 6.655101 7.280233 1.367515 8.010444 8.550309 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899986 7.769318 1.475714 9.253542 9.142172 25 C 4.683045 4.173641 7.310937 5.294673 4.836388 26 C 9.123626 9.133867 2.510062 10.488930 10.501123 27 C 8.072802 7.528458 2.483908 9.379347 8.906635 28 C 10.312731 10.122474 3.780505 11.670749 11.502618 29 C 9.391476 8.693905 3.763538 10.679815 10.060449 30 C 10.434120 9.927459 4.269715 11.758916 11.304752 31 C 11.781797 11.146804 5.704917 13.091584 12.513643 32 H 2.751934 3.850046 4.310124 3.981669 4.820216 33 H 4.138133 4.472478 3.618188 5.461288 5.724491 34 H 2.923812 4.160707 4.696634 4.203034 5.158414 35 H 4.565795 3.833883 4.109525 5.587740 4.990365 36 H 3.377833 3.005263 5.356388 4.164634 3.854490 37 H 4.558880 4.630797 4.321847 5.527150 5.584714 38 H 3.997522 2.873331 4.912438 5.045682 4.187601 39 H 3.350683 1.082981 6.586847 3.865955 2.145485 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411920 4.634012 7.088823 4.058825 5.147556 43 H 7.572320 8.317312 2.212294 8.917386 9.574531 44 H 5.567533 4.712713 8.037172 6.062605 5.266654 45 H 9.261734 9.535063 2.740364 10.627619 10.875140 46 H 7.295623 6.557493 2.672965 8.560021 7.927330 47 H 11.252225 11.157560 4.654904 12.617891 12.535417 48 H 9.716699 8.764545 4.630725 10.951204 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793618 8.843798 0.000000 24 C 7.841163 2.537994 9.783004 0.000000 25 C 2.091132 7.715551 5.337634 8.014555 0.000000 26 C 8.966713 3.031828 11.090278 1.400497 9.217611 27 C 7.909759 3.763463 9.720924 1.400251 7.721305 28 C 9.996844 4.411923 12.188688 2.421671 10.036224 29 C 9.057245 4.946493 10.951195 2.421944 8.676164 30 C 10.038602 5.208146 12.127067 2.794187 9.791680 31 C 11.270427 6.619398 13.398731 4.229412 10.872025 32 H 4.832632 4.221262 4.845966 5.693920 5.970424 33 H 3.239208 3.840983 6.110762 4.615245 3.884415 34 H 2.644659 4.517349 5.147156 5.954882 4.136157 35 H 6.343088 4.880196 5.736282 4.917804 6.513316 36 H 6.020105 5.791851 4.338267 6.412938 6.495577 37 H 6.910561 4.657291 5.956003 5.393494 7.551898 38 H 3.705135 5.655936 5.087987 5.587583 3.185213 39 H 4.597541 7.261047 3.369264 7.389149 4.185254 40 H 4.720484 8.515668 2.161347 9.973201 6.024612 41 H 5.585741 9.420152 2.144185 9.811622 5.310992 42 H 1.080328 6.933975 4.875617 8.211532 3.150494 43 H 7.625561 1.079879 9.813997 2.942755 8.520063 44 H 3.135364 8.552918 5.900873 8.604950 1.080400 45 H 9.182618 2.744854 11.344056 2.162149 9.658289 46 H 7.220063 4.025248 8.806467 2.146489 6.912535 47 H 10.897021 5.075214 13.184310 3.404368 10.998758 48 H 9.324577 5.884782 11.092373 3.404938 8.705497 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804013 6.148829 8.073798 7.527294 8.390851 33 H 5.755558 4.825475 6.829817 6.063865 6.962721 34 H 7.021080 6.359864 8.228134 7.669809 8.514622 35 H 6.211744 4.761022 7.162931 5.941554 7.047769 36 H 7.669650 6.422020 8.738487 7.660612 8.735769 37 H 6.492817 5.654171 7.607132 6.900809 7.786303 38 H 6.947027 5.176164 7.788342 6.252231 7.487636 39 H 8.782175 6.970314 9.663041 8.043108 9.335714 40 H 11.150588 10.206562 12.381135 11.534280 12.557982 41 H 11.193358 9.448700 12.122117 10.523911 11.818881 42 H 9.268762 8.446198 10.381130 9.651344 10.555628 43 H 2.929745 4.299364 4.258227 5.300117 5.283173 44 H 9.811720 8.161188 10.523034 8.996909 10.151625 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277000 3.312126 0.000000 34 H 9.878866 2.593859 1.778320 0.000000 35 H 8.297115 3.058463 4.282402 4.730457 0.000000 36 H 10.023417 2.492837 4.743556 4.531044 1.775912 37 H 9.105213 2.474573 4.897822 4.856647 1.774433 38 H 8.654507 4.034882 2.571810 3.478964 3.480642 39 H 10.486102 4.305569 4.508527 4.617702 3.518803 40 H 13.917356 4.512084 6.141395 4.678340 6.463615 41 H 12.964229 5.796014 6.571735 6.158342 5.545968 42 H 11.835722 4.756166 3.632458 2.540781 6.741894 43 H 6.623143 5.156666 4.671479 5.291629 5.938298 44 H 11.136762 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828607 6.010715 7.074217 6.644215 46 H 4.597578 5.588896 4.280311 5.824855 3.959052 47 H 2.675654 8.947845 7.744584 9.086279 8.163137 48 H 2.675796 8.059316 6.514487 8.172876 6.186721 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149883 4.689414 2.394780 0.000000 40 H 4.973064 6.181349 6.023022 4.948314 0.000000 41 H 4.518759 6.285518 4.734762 2.494155 4.297952 42 H 6.246237 7.042840 4.522382 5.255247 4.317013 43 H 6.830499 5.623963 6.644417 8.318920 9.355303 44 H 7.183234 8.308086 3.709125 4.560067 6.823420 45 H 7.949856 6.655702 7.499248 9.293987 11.201525 46 H 5.630051 5.099209 4.217492 5.943339 9.439530 47 H 9.706612 8.493293 8.834675 10.723932 13.291032 48 H 7.930763 7.348316 6.307455 8.008320 11.862944 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463360 7.604937 0.000000 44 H 5.541748 4.166382 9.360412 0.000000 45 H 11.636934 9.362734 2.295572 10.334107 0.000000 46 H 8.425460 7.825738 4.765789 7.322398 4.294798 47 H 13.175190 11.234716 4.715160 11.495790 2.454998 48 H 10.459443 10.012284 6.316051 8.903020 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627298 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 3103.0264315096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9843114355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000473 -0.000003370 -0.000002261 2 9 0.000000349 -0.000002200 -0.000000456 3 9 -0.000000312 0.000001934 0.000000427 4 8 -0.000000239 0.000001599 0.000000579 5 7 0.000000346 -0.000000890 0.000002967 6 7 0.000000184 -0.000000384 -0.000001537 7 7 -0.000000116 0.000000529 0.000004136 8 7 0.000000191 -0.000000628 0.000005419 9 7 -0.000000314 0.000001895 -0.000000520 10 6 -0.000000023 0.000000197 0.000000225 11 6 0.000000101 -0.000000424 -0.000001721 12 6 0.000000210 -0.000001200 0.000001483 13 6 -0.000000088 0.000000655 0.000000153 14 6 -0.000000254 0.000001116 -0.000002991 15 6 0.000000011 -0.000001231 -0.000001716 16 6 0.000000124 -0.000000594 0.000000164 17 6 -0.000000442 0.000002333 0.000000487 18 6 0.000000363 -0.000001455 -0.000001724 19 6 0.000000006 -0.000000172 -0.000000006 20 6 -0.000000457 0.000002778 0.000000656 21 6 0.000000387 -0.000001666 0.000004081 22 6 0.000000516 -0.000003095 -0.000002226 23 6 -0.000000244 0.000001539 0.000000280 24 6 0.000000007 -0.000000773 -0.000001498 25 6 0.000000079 0.000000507 0.000005420 26 6 0.000000154 -0.000001656 -0.000001980 27 6 -0.000000144 0.000000794 -0.000000691 28 6 0.000000152 -0.000001012 -0.000001612 29 6 -0.000000366 0.000001515 -0.000000570 30 6 -0.000000122 0.000000606 -0.000000979 31 6 -0.000000222 0.000001322 -0.000000720 32 1 0.000000183 -0.000001352 -0.000002111 33 1 0.000000272 -0.000001456 0.000001566 34 1 0.000000439 -0.000002514 0.000001049 35 1 -0.000000403 0.000002114 -0.000002656 36 1 -0.000000359 0.000001691 -0.000002971 37 1 -0.000000202 0.000000687 -0.000004311 38 1 -0.000000276 0.000001780 0.000001853 39 1 -0.000000546 0.000003282 0.000000763 40 1 0.000000189 -0.000001150 -0.000000196 41 1 -0.000000673 0.000004087 0.000000911 42 1 0.000000508 -0.000002801 0.000003686 43 1 0.000000686 -0.000004234 -0.000002230 44 1 -0.000000157 0.000001590 0.000006369 45 1 0.000000469 -0.000002948 -0.000002496 46 1 -0.000000248 0.000001574 -0.000000453 47 1 0.000000270 -0.000001728 -0.000002040 48 1 -0.000000462 0.000002808 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000061 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.09D-11 DEPred=-9.52D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.57103123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48892 0.51108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.522383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702596 2.596027 2 9 0 -3.549748 -0.996959 1.767313 3 9 0 -6.992060 -0.956248 -1.398064 4 8 0 -0.814856 0.235633 -1.266408 5 7 0 -2.118019 2.018917 0.700447 6 7 0 1.555452 -1.053176 0.250003 7 7 0 -1.848190 2.725570 -0.421883 8 7 0 -3.657589 3.572027 0.624036 9 7 0 8.632083 0.992194 -1.669921 10 6 0 -1.513921 -0.222725 -0.135131 11 6 0 -0.878884 -1.581449 0.288204 12 6 0 -1.366054 0.817225 1.003291 13 6 0 -2.998719 -0.432966 -0.467666 14 6 0 -0.818758 -2.562028 -0.887506 15 6 0 0.489172 -1.409240 0.897559 16 6 0 -3.943091 -0.804537 0.487817 17 6 0 -3.470886 -0.248740 -1.767170 18 6 0 2.658567 -0.984780 1.075103 19 6 0 -5.286272 -0.986607 0.208957 20 6 0 -4.810122 -0.420887 -2.100120 21 6 0 -3.202442 2.529614 1.300700 22 6 0 2.416980 -1.301242 2.383378 23 6 0 -5.695597 -0.786908 -1.100056 24 6 0 3.953526 -0.574081 0.498789 25 6 0 -2.798490 3.644454 -0.421736 26 6 0 5.151758 -0.726243 1.207645 27 6 0 3.989689 -0.017105 -0.785412 28 6 0 6.357024 -0.323051 0.655877 29 6 0 5.189597 0.387585 -1.348680 30 6 0 6.378898 0.237032 -0.626888 31 6 0 7.624983 0.654399 -1.203906 32 1 0 -1.530675 -1.998299 1.060812 33 1 0 -0.311739 1.081042 1.105899 34 1 0 -1.733469 0.429148 1.952149 35 1 0 -0.159690 -2.178675 -1.667202 36 1 0 -1.814741 -2.714459 -1.309981 37 1 0 -0.436453 -3.527437 -0.547892 38 1 0 -1.011856 1.182631 -1.366695 39 1 0 -2.757864 0.030881 -2.532844 40 1 0 -5.983276 -1.271857 0.986445 41 1 0 -5.164097 -0.275446 -3.113372 42 1 0 -3.611574 2.120379 2.212975 43 1 0 3.101837 -1.308108 3.218281 44 1 0 -2.866389 4.390527 -1.200215 45 1 0 5.152414 -1.173996 2.195155 46 1 0 3.063279 0.096534 -1.335646 47 1 0 7.280155 -0.445633 1.210664 48 1 0 5.209156 0.820508 -2.342358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600364 4.266425 6.292516 0.000000 5 N 5.073517 3.504791 6.083719 2.957508 0.000000 6 N 2.560130 5.326205 8.705486 3.094979 4.809891 7 N 5.960907 4.641669 6.400633 2.825029 1.353436 8 N 7.158774 4.711087 5.976024 4.773514 2.188211 9 N 9.348247 12.812818 15.747513 9.485771 11.056106 10 C 3.851178 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108521 6.372228 2.392218 3.829888 12 C 3.662959 2.939985 6.368960 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855146 14 C 3.920991 4.117743 6.399129 2.823206 5.019435 15 C 1.745161 4.152026 7.838617 3.014772 4.311445 16 C 5.233940 1.352351 3.588283 3.734316 3.368678 17 C 6.250855 3.613670 3.610466 2.745884 3.614091 18 C 2.534431 6.246797 9.962528 4.363112 5.654939 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399410 4.108216 2.353794 4.133793 4.587291 21 C 5.942276 3.574222 5.813413 4.189625 1.340555 22 C 1.715644 6.006161 10.146347 5.111525 5.867021 23 C 7.497147 3.587561 1.341007 4.989479 4.890147 24 C 3.981742 7.621489 11.115302 5.148691 6.605147 25 C 7.097807 5.186428 6.301246 4.033402 2.089188 26 C 4.705953 8.723687 12.422356 6.530438 7.787349 27 C 4.968845 8.019952 11.038847 4.835172 6.607364 28 C 6.079921 9.991674 13.521007 7.446016 8.792789 29 C 6.287152 9.380965 12.255655 6.006938 7.762822 30 C 6.759636 10.287513 13.446231 7.222124 8.782626 31 C 8.190718 11.680314 14.706795 8.450453 10.020706 32 H 2.775467 2.361881 6.079364 3.304361 4.075888 33 H 3.335150 3.903877 7.419371 2.568207 2.075246 34 H 3.345002 2.316638 6.387176 3.352672 2.059612 35 H 4.387745 4.968383 6.946080 2.533528 5.201980 36 H 4.787818 3.928077 5.468427 3.115239 5.151568 37 H 3.827778 4.632072 7.092939 3.849696 5.928580 38 H 5.213082 4.584049 6.351269 0.972456 2.489186 39 H 6.457831 4.491646 4.493391 2.328318 3.849138 40 H 6.948560 2.570483 2.608283 5.836133 5.084408 41 H 8.352195 5.191126 2.597541 4.752723 5.393321 42 H 5.821928 3.149640 5.825197 4.845617 2.128084 43 H 2.452565 6.815108 11.105008 6.151102 6.682475 44 H 8.044055 6.188554 6.756353 4.634254 3.130033 45 H 4.439708 8.714471 12.666763 7.041149 8.080102 46 H 4.897781 7.386216 10.110493 3.881246 5.889573 47 H 6.780732 10.858204 14.517654 8.492891 9.729337 48 H 7.108164 9.844337 12.366011 6.147233 8.023861 6 7 8 9 10 6 N 0.000000 7 N 5.129828 0.000000 8 N 6.979126 2.254852 0.000000 9 N 7.612381 10.695715 12.765336 0.000000 10 C 3.202972 2.981007 4.424001 10.333103 0.000000 11 C 2.491290 4.471487 5.864495 10.045715 1.558402 12 C 3.549795 2.430094 3.603318 10.350817 1.548989 13 C 4.651902 3.361869 4.203082 11.779306 1.536036 14 C 3.034376 5.406961 6.926063 10.127342 2.553754 15 C 1.297330 4.929589 6.487177 8.869376 2.546890 16 C 5.509297 4.204499 4.387981 12.884838 2.574380 17 C 5.475416 3.645471 4.511206 12.166809 2.548321 18 C 1.379250 6.026485 7.801396 6.864873 4.410788 19 C 6.842172 5.098885 4.858606 14.183316 3.864265 20 C 6.814939 4.635699 4.969177 13.523118 3.842576 21 C 6.047967 2.199929 1.323503 12.298139 3.533847 22 C 2.314100 6.502029 7.984011 7.766375 4.791458 23 C 7.380466 5.253566 5.111388 14.448958 4.328487 24 C 2.458085 6.737600 8.668043 5.389380 5.515278 25 C 6.440169 1.321899 1.355336 11.800442 4.085013 26 C 3.735957 7.973058 9.819385 4.831778 6.818200 27 C 2.840957 6.460283 8.564419 4.832479 5.545708 28 C 4.873695 8.819365 10.745470 3.509288 7.911228 29 C 4.223575 7.473659 9.607548 3.509909 6.839761 30 C 5.069438 8.597664 10.649792 2.595193 7.921477 31 C 6.470616 9.728429 11.796201 1.159968 9.242900 32 H 3.327890 4.961263 5.978551 10.939908 2.140846 33 H 2.962069 2.720160 4.199037 9.365096 2.164534 34 H 3.988934 3.304957 3.917118 10.994594 2.197698 35 H 2.807870 5.334179 7.110249 9.346106 2.829651 36 H 4.068368 5.512146 6.830551 11.090760 2.771192 37 H 3.275102 6.411628 7.883624 10.194330 3.500348 38 H 3.768769 1.993185 4.083151 9.650584 1.934901 39 H 5.246343 3.541894 4.828573 11.462968 2.713068 40 H 7.577770 5.921295 5.385478 15.026341 4.725859 41 H 7.554436 5.219717 5.571430 13.929287 4.711314 42 H 6.373607 3.227732 2.152703 12.894061 3.924778 43 H 3.356631 7.350110 8.731304 7.731076 5.807637 44 H 7.161684 2.101098 2.150310 11.999339 4.923989 45 H 4.091008 8.429945 10.129625 5.633763 7.125670 46 H 2.471772 5.645292 7.815975 5.650268 4.742776 47 H 5.836454 9.800430 11.667046 3.491823 8.899248 48 H 4.855984 7.558018 9.746257 3.492574 7.152619 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910755 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839498 4.492049 17 C 3.566392 3.638964 1.394844 3.627519 4.912189 18 C 3.672707 4.410210 5.889781 4.293173 2.217648 19 C 4.448055 4.387812 2.448925 4.862393 5.831685 20 C 4.744010 4.798509 2.438489 4.688912 6.168098 21 C 4.829587 2.528447 3.456227 6.032827 5.413419 22 C 3.915481 4.550153 6.181598 4.770563 2.436343 23 C 5.075361 5.073683 2.792551 5.194207 6.529099 24 C 4.940782 5.521611 7.020517 5.352424 3.585841 25 C 5.612394 3.475025 4.082592 6.531209 6.171635 26 C 6.159983 6.701188 8.326041 6.588386 4.722536 27 C 5.225211 5.707850 7.007978 5.441344 4.126022 28 C 7.353714 7.814528 9.423606 7.673780 5.972428 29 C 6.586573 6.978031 8.276352 6.709190 5.510731 30 C 7.537882 7.935892 9.402869 7.727154 6.302620 31 C 8.918585 9.259427 10.704554 9.041144 7.719751 32 H 1.093397 2.820919 2.634704 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071151 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424007 2.714043 3.780129 3.754694 39 H 3.753463 3.880686 2.130288 3.631865 4.938102 40 H 5.161222 5.067868 3.424289 5.643446 6.474516 41 H 5.624893 5.706661 3.422490 5.391188 7.023710 42 H 4.987571 2.864246 3.752465 6.271980 5.568182 43 H 4.950374 5.420818 7.181146 5.813852 3.495997 44 H 6.467617 4.458131 4.880597 7.254557 7.021235 45 H 6.338694 6.919243 8.607016 6.861802 4.846124 46 H 4.581830 5.060535 6.146672 4.726414 3.725666 47 H 8.289205 8.740408 10.414999 8.629823 6.866150 48 H 7.053616 7.377450 8.512044 7.063561 6.143866 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630179 6.796357 0.000000 19 C 1.383854 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510826 4.147666 6.837637 4.230611 4.780760 22 C 6.655101 7.280232 1.367515 8.010443 8.550309 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899986 7.769319 1.475714 9.253543 9.142172 25 C 4.683046 4.173639 7.310937 5.294673 4.836386 26 C 9.123626 9.133867 2.510062 10.488930 10.501123 27 C 8.072804 7.528459 2.483908 9.379348 8.906636 28 C 10.312731 10.122475 3.780505 11.670749 11.502618 29 C 9.391478 8.693907 3.763538 10.679816 10.060450 30 C 10.434121 9.927460 4.269715 11.758917 11.304752 31 C 11.781797 11.146804 5.704917 13.091585 12.513643 32 H 2.751934 3.850046 4.310124 3.981669 4.820217 33 H 4.138133 4.472478 3.618188 5.461288 5.724491 34 H 2.923811 4.160707 4.696635 4.203034 5.158414 35 H 4.565795 3.833884 4.109525 5.587740 4.990365 36 H 3.377833 3.005264 5.356388 4.164634 3.854491 37 H 4.558880 4.630797 4.321847 5.527150 5.584715 38 H 3.997522 2.873331 4.912438 5.045682 4.187601 39 H 3.350684 1.082981 6.586848 3.865955 2.145485 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411921 4.634012 7.088824 4.058826 5.147556 43 H 7.572319 8.317311 2.212294 8.917386 9.574531 44 H 5.567534 4.712712 8.037172 6.062605 5.266653 45 H 9.261734 9.535063 2.740364 10.627619 10.875140 46 H 7.295626 6.557495 2.672965 8.560023 7.927331 47 H 11.252224 11.157560 4.654904 12.617891 12.535417 48 H 9.716702 8.764547 4.630725 10.951205 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793618 8.843798 0.000000 24 C 7.841164 2.537994 9.783005 0.000000 25 C 2.091132 7.715549 5.337633 8.014557 0.000000 26 C 8.966711 3.031828 11.090279 1.400496 9.217609 27 C 7.909765 3.763463 9.720925 1.400251 7.721311 28 C 9.996843 4.411923 12.188689 2.421672 10.036223 29 C 9.057252 4.946493 10.951196 2.421944 8.676171 30 C 10.038605 5.208146 12.127068 2.794187 9.791683 31 C 11.270431 6.619398 13.398732 4.229412 10.872028 32 H 4.832633 4.221262 4.845967 5.693920 5.970424 33 H 3.239208 3.840982 6.110761 4.615247 3.884415 34 H 2.644659 4.517349 5.147155 5.954884 4.136157 35 H 6.343088 4.880197 5.736283 4.917803 6.513315 36 H 6.020105 5.791852 4.338268 6.412938 6.495577 37 H 6.910561 4.657292 5.956004 5.393493 7.551897 38 H 3.705135 5.655934 5.087987 5.587583 3.185212 39 H 4.597540 7.261047 3.369264 7.389149 4.185252 40 H 4.720485 8.515667 2.161347 9.973201 6.024612 41 H 5.585740 9.420151 2.144185 9.811623 5.310990 42 H 1.080328 6.933974 4.875617 8.211534 3.150495 43 H 7.625559 1.079879 9.813997 2.942756 8.520061 44 H 3.135364 8.552916 5.900872 8.604951 1.080400 45 H 9.182613 2.744853 11.344056 2.162149 9.658284 46 H 7.220072 4.025248 8.806468 2.146489 6.912546 47 H 10.897019 5.075214 13.184310 3.404368 10.998755 48 H 9.324586 5.884782 11.092374 3.404938 8.705507 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804013 6.148829 8.073798 7.527293 8.390851 33 H 5.755557 4.825482 6.829817 6.063871 6.962724 34 H 7.021080 6.359869 8.228135 7.669814 8.514625 35 H 6.211746 4.761018 7.162932 5.941550 7.047768 36 H 7.669651 6.422017 8.738488 7.660608 8.735768 37 H 6.492819 5.654166 7.607133 6.900804 7.786301 38 H 6.947026 5.176168 7.788342 6.252235 7.487638 39 H 8.782176 6.970315 9.663042 8.043109 9.335715 40 H 11.150588 10.206563 12.381135 11.534281 12.557983 41 H 11.193358 9.448701 12.122117 10.523912 11.818882 42 H 9.268761 8.446204 10.381129 9.651350 10.555631 43 H 2.929744 4.299364 4.258227 5.300118 5.283173 44 H 9.811718 8.161194 10.523033 8.996915 10.151628 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277003 3.312126 0.000000 34 H 9.878869 2.593859 1.778320 0.000000 35 H 8.297113 3.058463 4.282402 4.730457 0.000000 36 H 10.023415 2.492837 4.743556 4.531044 1.775912 37 H 9.105211 2.474573 4.897822 4.856647 1.774433 38 H 8.654509 4.034882 2.571810 3.478963 3.480642 39 H 10.486103 4.305569 4.508527 4.617701 3.518803 40 H 13.917357 4.512085 6.141395 4.678339 6.463615 41 H 12.964229 5.796015 6.571734 6.158341 5.545969 42 H 11.835725 4.756167 3.632457 2.540781 6.741894 43 H 6.623143 5.156666 4.671477 5.291628 5.938299 44 H 11.136766 6.907494 4.774630 5.187816 7.120302 45 H 4.583692 6.828608 6.010711 7.074215 6.644218 46 H 4.597577 5.588895 4.280321 5.824862 3.959044 47 H 2.675654 8.947846 7.744583 9.086279 8.163139 48 H 2.675796 8.059316 6.514495 8.172883 6.186715 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815212 0.000000 39 H 3.149883 4.689415 2.394781 0.000000 40 H 4.973064 6.181349 6.023022 4.948314 0.000000 41 H 4.518760 6.285519 4.734762 2.494155 4.297952 42 H 6.246238 7.042841 4.522382 5.255247 4.317014 43 H 6.830499 5.623965 6.644415 8.318919 9.355302 44 H 7.183233 8.308085 3.709124 4.560065 6.823420 45 H 7.949859 6.655707 7.499246 9.293987 11.201525 46 H 5.630046 5.099201 4.217499 5.943340 9.439532 47 H 9.706614 8.493296 8.834674 10.723932 13.291032 48 H 7.930758 7.348309 6.307460 8.008321 11.862945 41 42 43 44 45 41 H 0.000000 42 H 6.043201 0.000000 43 H 10.463359 7.604935 0.000000 44 H 5.541745 4.166382 9.360409 0.000000 45 H 11.636935 9.362730 2.295570 10.334102 0.000000 46 H 8.425461 7.825747 4.765791 7.322409 4.294798 47 H 13.175191 11.234714 4.715160 11.495787 2.454998 48 H 10.459444 10.012293 6.316052 8.903031 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478386 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627298 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 3103.0264161492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9842960766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3086 1660. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000536 -0.000003395 -0.000002234 2 9 0.000000362 -0.000002163 -0.000000405 3 9 -0.000000296 0.000001936 0.000000439 4 8 -0.000000265 0.000001568 0.000000607 5 7 0.000000255 -0.000000834 0.000003040 6 7 0.000000047 -0.000000348 -0.000001591 7 7 -0.000000097 0.000000519 0.000004086 8 7 0.000000194 -0.000000714 0.000005499 9 7 -0.000000431 0.000001881 -0.000000450 10 6 -0.000000011 0.000000209 0.000000180 11 6 0.000000057 -0.000000388 -0.000001730 12 6 0.000000238 -0.000001252 0.000001476 13 6 -0.000000077 0.000000654 0.000000173 14 6 -0.000000255 0.000001127 -0.000002993 15 6 0.000000123 -0.000001200 -0.000001768 16 6 0.000000099 -0.000000573 0.000000049 17 6 -0.000000405 0.000002302 0.000000522 18 6 0.000000265 -0.000001474 -0.000001733 19 6 0.000000003 -0.000000137 -0.000000010 20 6 -0.000000457 0.000002751 0.000000649 21 6 0.000000373 -0.000001651 0.000004129 22 6 0.000000510 -0.000003164 -0.000002107 23 6 -0.000000276 0.000001522 0.000000322 24 6 0.000000110 -0.000000775 -0.000001481 25 6 0.000000106 0.000000535 0.000005341 26 6 0.000000170 -0.000001835 -0.000002025 27 6 -0.000000191 0.000000955 -0.000000659 28 6 0.000000142 -0.000001202 -0.000001580 29 6 -0.000000459 0.000001697 -0.000000557 30 6 -0.000000220 0.000000589 -0.000000928 31 6 0.000000091 0.000001413 -0.000000875 32 1 0.000000190 -0.000001354 -0.000002104 33 1 0.000000278 -0.000001452 0.000001567 34 1 0.000000442 -0.000002489 0.000001042 35 1 -0.000000412 0.000002102 -0.000002645 36 1 -0.000000345 0.000001692 -0.000002963 37 1 -0.000000201 0.000000682 -0.000004306 38 1 -0.000000274 0.000001756 0.000001842 39 1 -0.000000537 0.000003267 0.000000761 40 1 0.000000189 -0.000001131 -0.000000198 41 1 -0.000000676 0.000004072 0.000000893 42 1 0.000000539 -0.000002771 0.000003630 43 1 0.000000679 -0.000004241 -0.000002242 44 1 -0.000000160 0.000001592 0.000006362 45 1 0.000000484 -0.000003046 -0.000002563 46 1 -0.000000277 0.000001670 -0.000000416 47 1 0.000000309 -0.000001828 -0.000002080 48 1 -0.000000470 0.000002924 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001759 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 0.000000135 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.86D-11 DEPred=-6.52D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.31612137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29697 0.70303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 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-0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.288018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702600 2.596026 2 9 0 -3.549748 -0.996953 1.767314 3 9 0 -6.992060 -0.956248 -1.398062 4 8 0 -0.814856 0.235631 -1.266410 5 7 0 -2.118016 2.018917 0.700445 6 7 0 1.555452 -1.053177 0.250003 7 7 0 -1.848189 2.725568 -0.421886 8 7 0 -3.657584 3.572029 0.624035 9 7 0 8.632081 0.992201 -1.669918 10 6 0 -1.513921 -0.222726 -0.135132 11 6 0 -0.878885 -1.581451 0.288204 12 6 0 -1.366052 0.817225 1.003290 13 6 0 -2.998719 -0.432967 -0.467666 14 6 0 -0.818759 -2.562030 -0.887506 15 6 0 0.489171 -1.409242 0.897559 16 6 0 -3.943091 -0.804534 0.487819 17 6 0 -3.470887 -0.248743 -1.767170 18 6 0 2.658566 -0.984782 1.075103 19 6 0 -5.286273 -0.986604 0.208959 20 6 0 -4.810122 -0.420890 -2.100119 21 6 0 -3.202437 2.529616 1.300699 22 6 0 2.416980 -1.301246 2.383378 23 6 0 -5.695598 -0.786908 -1.100054 24 6 0 3.953525 -0.574082 0.498789 25 6 0 -2.798486 3.644454 -0.421739 26 6 0 5.151757 -0.726248 1.207644 27 6 0 3.989687 -0.017100 -0.785410 28 6 0 6.357023 -0.323054 0.655876 29 6 0 5.189594 0.387592 -1.348676 30 6 0 6.378896 0.237036 -0.626887 31 6 0 7.624981 0.654404 -1.203903 32 1 0 -1.530676 -1.998300 1.060812 33 1 0 -0.311737 1.081041 1.105896 34 1 0 -1.733467 0.429148 1.952148 35 1 0 -0.159691 -2.178677 -1.667202 36 1 0 -1.814742 -2.714461 -1.309981 37 1 0 -0.436455 -3.527439 -0.547891 38 1 0 -1.011857 1.182628 -1.366698 39 1 0 -2.757864 0.030874 -2.532845 40 1 0 -5.983277 -1.271850 0.986448 41 1 0 -5.164097 -0.275453 -3.113372 42 1 0 -3.611569 2.120382 2.212975 43 1 0 3.101836 -1.308112 3.218281 44 1 0 -2.866386 4.390527 -1.200218 45 1 0 5.152414 -1.174005 2.195151 46 1 0 3.063276 0.096542 -1.335642 47 1 0 7.280154 -0.445638 1.210662 48 1 0 5.209153 0.820519 -2.342353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754644 4.676621 0.000000 4 O 4.600366 4.266425 6.292516 0.000000 5 N 5.073518 3.504788 6.083720 2.957508 0.000000 6 N 2.560130 5.326205 8.705485 3.094978 4.809888 7 N 5.960909 4.641666 6.400633 2.825029 1.353436 8 N 7.158775 4.711084 5.976027 4.773515 2.188211 9 N 9.348247 12.812816 15.747512 9.485770 11.056100 10 C 3.851179 2.891940 5.669485 1.406618 2.467404 11 C 2.834614 3.108523 6.372228 2.392218 3.829888 12 C 3.662961 2.939983 6.368961 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855146 14 C 3.920990 4.117747 6.399129 2.823205 5.019435 15 C 1.745161 4.152027 7.838616 3.014773 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250854 3.613671 3.610466 2.745884 3.614093 18 C 2.534431 6.246796 9.962527 4.363112 5.654937 19 C 6.542096 2.333259 2.343746 4.864580 4.394607 20 C 7.399409 4.108216 2.353794 4.133793 4.587293 21 C 5.942277 3.574218 5.813415 4.189626 1.340555 22 C 1.715644 6.006161 10.146346 5.111526 5.867021 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981742 7.621488 11.115302 5.148691 6.605143 25 C 7.097808 5.186425 6.301248 4.033403 2.089188 26 C 4.705953 8.723686 12.422355 6.530438 7.787348 27 C 4.968845 8.019950 11.038846 4.835170 6.607357 28 C 6.079921 9.991673 13.521006 7.446016 8.792787 29 C 6.287152 9.380963 12.255654 6.006936 7.762815 30 C 6.759636 10.287512 13.446230 7.222123 8.782621 31 C 8.190718 11.680312 14.706794 8.450451 10.020700 32 H 2.775467 2.361883 6.079363 3.304361 4.075888 33 H 3.335152 3.903876 7.419371 2.568207 2.075246 34 H 3.345002 2.316636 6.387177 3.352672 2.059612 35 H 4.387744 4.968386 6.946081 2.533527 5.201979 36 H 4.787818 3.928082 5.468427 3.115238 5.151568 37 H 3.827777 4.632077 7.092939 3.849695 5.928580 38 H 5.213084 4.584048 6.351268 0.972456 2.489186 39 H 6.457831 4.491646 4.493391 2.328318 3.849141 40 H 6.948561 2.570483 2.608283 5.836133 5.084407 41 H 8.352194 5.191126 2.597541 4.752723 5.393324 42 H 5.821928 3.149636 5.825200 4.845618 2.128084 43 H 2.452565 6.815108 11.105007 6.151103 6.682475 44 H 8.044057 6.188551 6.756355 4.634255 3.130033 45 H 4.439708 8.714472 12.666762 7.041150 8.080102 46 H 4.897781 7.386214 10.110492 3.881243 5.889564 47 H 6.780732 10.858204 14.517654 8.492891 9.729335 48 H 7.108163 9.844335 12.366010 6.147230 8.023851 6 7 8 9 10 6 N 0.000000 7 N 5.129826 0.000000 8 N 6.979124 2.254852 0.000000 9 N 7.612381 10.695709 12.765328 0.000000 10 C 3.202971 2.981007 4.424002 10.333101 0.000000 11 C 2.491290 4.471487 5.864496 10.045715 1.558402 12 C 3.549793 2.430094 3.603318 10.350812 1.548989 13 C 4.651901 3.361869 4.203083 11.779305 1.536036 14 C 3.034376 5.406961 6.926064 10.127344 2.553754 15 C 1.297330 4.929589 6.487177 8.869376 2.546890 16 C 5.509297 4.204497 4.387981 12.884837 2.574380 17 C 5.475415 3.645472 4.511210 12.166808 2.548321 18 C 1.379250 6.026484 7.801394 6.864873 4.410787 19 C 6.842172 5.098883 4.858606 14.183315 3.864265 20 C 6.814939 4.635701 4.969182 13.523118 3.842576 21 C 6.047964 2.199929 1.323503 12.298131 3.533848 22 C 2.314100 6.502030 7.984011 7.766375 4.791459 23 C 7.380466 5.253567 5.111391 14.448957 4.328487 24 C 2.458085 6.737597 8.668039 5.389380 5.515276 25 C 6.440167 1.321899 1.355336 11.800435 4.085013 26 C 3.735957 7.973057 9.819383 4.831778 6.818200 27 C 2.840957 6.460277 8.564411 4.832480 5.545705 28 C 4.873695 8.819363 10.745466 3.509288 7.911227 29 C 4.223575 7.473651 9.607539 3.509909 6.839759 30 C 5.069438 8.597659 10.649785 2.595194 7.921475 31 C 6.470616 9.728423 11.796193 1.159968 9.242898 32 H 3.327890 4.961264 5.978551 10.939909 2.140846 33 H 2.962066 2.720161 4.199037 9.365090 2.164534 34 H 3.988931 3.304957 3.917118 10.994588 2.197698 35 H 2.807871 5.334179 7.110250 9.346107 2.829651 36 H 4.068368 5.512146 6.830552 11.090762 2.771192 37 H 3.275103 6.411628 7.883625 10.194333 3.500348 38 H 3.768769 1.993185 4.083152 9.650582 1.934901 39 H 5.246341 3.541897 4.828578 11.462968 2.713068 40 H 7.577770 5.921293 5.385477 15.026340 4.725859 41 H 7.554435 5.219720 5.571437 13.929287 4.711314 42 H 6.373605 3.227732 2.152703 12.894053 3.924778 43 H 3.356631 7.350111 8.731303 7.731075 5.807638 44 H 7.161682 2.101098 2.150310 11.999332 4.923989 45 H 4.091008 8.429946 10.129626 5.633763 7.125670 46 H 2.471772 5.645283 7.815965 5.650268 4.742772 47 H 5.836454 9.800429 11.667044 3.491823 8.899248 48 H 4.855984 7.558008 9.746246 3.492574 7.152616 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910755 3.075939 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393862 3.839500 4.492049 17 C 3.566391 3.638965 1.394844 3.627517 4.912188 18 C 3.672707 4.410208 5.889780 4.293173 2.217648 19 C 4.448055 4.387812 2.448925 4.862395 5.831685 20 C 4.744009 4.798510 2.438489 4.688911 6.168097 21 C 4.829587 2.528447 3.456228 6.032828 5.413418 22 C 3.915481 4.550153 6.181598 4.770562 2.436343 23 C 5.075361 5.073684 2.792551 5.194207 6.529099 24 C 4.940781 5.521608 7.020517 5.352425 3.585841 25 C 5.612394 3.475025 4.082593 6.531210 6.171635 26 C 6.159982 6.701187 8.326040 6.588385 4.722535 27 C 5.225211 5.707844 7.007977 5.441347 4.126022 28 C 7.353713 7.814526 9.423606 7.673780 5.972428 29 C 6.586573 6.978025 8.276351 6.709192 5.510731 30 C 7.537882 7.935888 9.402868 7.727156 6.302620 31 C 8.918586 9.259422 10.704552 9.041146 7.719752 32 H 1.093397 2.820920 2.634703 2.149549 2.110314 33 H 2.842383 1.091653 3.462397 4.183622 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071150 35 H 2.167379 4.190736 3.542100 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224362 2.424008 2.714043 3.780129 3.754695 39 H 3.753462 3.880688 2.130288 3.631861 4.938101 40 H 5.161223 5.067868 3.424289 5.643449 6.474517 41 H 5.624891 5.706663 3.422490 5.391185 7.023709 42 H 4.987572 2.864246 3.752467 6.271981 5.568181 43 H 4.950374 5.420818 7.181146 5.813851 3.495997 44 H 6.467617 4.458131 4.880598 7.254558 7.021236 45 H 6.338693 6.919244 8.607015 6.861800 4.846124 46 H 4.581830 5.060527 6.146670 4.726418 3.725666 47 H 8.289205 8.740407 10.414998 8.629822 6.866150 48 H 7.053616 7.377443 8.512042 7.063565 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796356 0.000000 19 C 1.383854 2.783011 7.991913 0.000000 20 C 2.756148 1.390698 8.135190 2.424581 0.000000 21 C 3.510825 4.147670 6.837634 4.230611 4.780764 22 C 6.655101 7.280232 1.367515 8.010443 8.550308 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899986 7.769318 1.475714 9.253542 9.142172 25 C 4.683045 4.173643 7.310936 5.294673 4.836390 26 C 9.123625 9.133866 2.510062 10.488929 10.501123 27 C 8.072802 7.528458 2.483908 9.379347 8.906635 28 C 10.312730 10.122474 3.780505 11.670748 11.502617 29 C 9.391476 8.693905 3.763538 10.679814 10.060449 30 C 10.434120 9.927459 4.269715 11.758916 11.304752 31 C 11.781796 11.146804 5.704917 13.091584 12.513643 32 H 2.751934 3.850045 4.310124 3.981669 4.820215 33 H 4.138133 4.472479 3.618186 5.461287 5.724492 34 H 2.923811 4.160708 4.696633 4.203034 5.158415 35 H 4.565797 3.833883 4.109525 5.587742 4.990365 36 H 3.377836 3.005262 5.356388 4.164636 3.854489 37 H 4.558882 4.630795 4.321848 5.527151 5.584713 38 H 3.997521 2.873331 4.912439 5.045680 4.187600 39 H 3.350684 1.082981 6.586847 3.865955 2.145485 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411920 4.634015 7.088821 4.058826 5.147560 43 H 7.572319 8.317311 2.212294 8.917386 9.574530 44 H 5.567532 4.712715 8.037171 6.062604 5.266656 45 H 9.261733 9.535062 2.740364 10.627618 10.875140 46 H 7.295624 6.557494 2.672965 8.560021 7.927330 47 H 11.252224 11.157559 4.654904 12.617890 12.535417 48 H 9.716699 8.764545 4.630725 10.951204 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793620 8.843798 0.000000 24 C 7.841160 2.537994 9.783004 0.000000 25 C 2.091132 7.715550 5.337634 8.014554 0.000000 26 C 8.966709 3.031828 11.090278 1.400496 9.217608 27 C 7.909758 3.763463 9.720924 1.400251 7.721304 28 C 9.996839 4.411923 12.188688 2.421672 10.036220 29 C 9.057243 4.946493 10.951195 2.421944 8.676162 30 C 10.038599 5.208146 12.127067 2.794187 9.791677 31 C 11.270423 6.619398 13.398731 4.229412 10.872022 32 H 4.832634 4.221262 4.845966 5.693920 5.970424 33 H 3.239208 3.840982 6.110762 4.615243 3.884415 34 H 2.644659 4.517348 5.147156 5.954880 4.136157 35 H 6.343088 4.880196 5.736283 4.917804 6.513315 36 H 6.020107 5.791852 4.338268 6.412938 6.495577 37 H 6.910562 4.657292 5.956004 5.393495 7.551898 38 H 3.705135 5.655936 5.087986 5.587583 3.185213 39 H 4.597545 7.261047 3.369264 7.389149 4.185257 40 H 4.720484 8.515667 2.161347 9.973200 6.024610 41 H 5.585745 9.420151 2.144185 9.811622 5.310996 42 H 1.080328 6.933972 4.875620 8.211529 3.150495 43 H 7.625558 1.079879 9.813996 2.942755 8.520062 44 H 3.135364 8.552917 5.900874 8.604949 1.080400 45 H 9.182614 2.744854 11.344055 2.162149 9.658285 46 H 7.220063 4.025248 8.806467 2.146489 6.912536 47 H 10.897016 5.075214 13.184310 3.404368 10.998754 48 H 9.324575 5.884782 11.092373 3.404938 8.705496 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720027 3.720405 2.453961 2.454233 1.435226 32 H 6.804013 6.148829 8.073798 7.527293 8.390851 33 H 5.755555 4.825474 6.829814 6.063864 6.962719 34 H 7.021078 6.359863 8.228132 7.669807 8.514620 35 H 6.211745 4.761021 7.162932 5.941553 7.047769 36 H 7.669651 6.422019 8.738488 7.660611 8.735769 37 H 6.492819 5.654170 7.607134 6.900808 7.786303 38 H 6.947027 5.176165 7.788342 6.252232 7.487636 39 H 8.782175 6.970314 9.663041 8.043108 9.335714 40 H 11.150587 10.206561 12.381134 11.534280 12.557982 41 H 11.193358 9.448700 12.122117 10.523911 11.818881 42 H 9.268758 8.446196 10.381125 9.651342 10.555624 43 H 2.929744 4.299364 4.258227 5.300117 5.283173 44 H 9.811717 8.161187 10.523031 8.996907 10.151622 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276998 3.312127 0.000000 34 H 9.878864 2.593860 1.778320 0.000000 35 H 8.297115 3.058463 4.282401 4.730457 0.000000 36 H 10.023417 2.492837 4.743556 4.531045 1.775912 37 H 9.105214 2.474573 4.897822 4.856647 1.774433 38 H 8.654507 4.034882 2.571811 3.478964 3.480641 39 H 10.486103 4.305567 4.508528 4.617702 3.518801 40 H 13.917356 4.512085 6.141395 4.678339 6.463617 41 H 12.964229 5.796013 6.571735 6.158342 5.545968 42 H 11.835718 4.756168 3.632457 2.540781 6.741895 43 H 6.623143 5.156666 4.671477 5.291628 5.938299 44 H 11.136759 6.907494 4.774630 5.187816 7.120303 45 H 4.583693 6.828608 6.010712 7.074215 6.644216 46 H 4.597578 5.588895 4.280311 5.824855 3.959050 47 H 2.675654 8.947846 7.744581 9.086277 8.163138 48 H 2.675796 8.059316 6.514486 8.172875 6.186720 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149879 4.689411 2.394781 0.000000 40 H 4.973067 6.181352 6.023021 4.948314 0.000000 41 H 4.518757 6.285516 4.734762 2.494155 4.297952 42 H 6.246239 7.042841 4.522382 5.255251 4.317013 43 H 6.830499 5.623964 6.644418 8.318919 9.355302 44 H 7.183234 8.308085 3.709125 4.560071 6.823418 45 H 7.949857 6.655704 7.499248 9.293986 11.201525 46 H 5.630050 5.099207 4.217494 5.943339 9.439530 47 H 9.706613 8.493295 8.834675 10.723932 13.291031 48 H 7.930762 7.348315 6.307456 8.008320 11.862944 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463359 7.604934 0.000000 44 H 5.541751 4.166382 9.360410 0.000000 45 H 11.636934 9.362729 2.295571 10.334103 0.000000 46 H 8.425460 7.825737 4.765790 7.322399 4.294798 47 H 13.175190 11.234711 4.715160 11.495786 2.454998 48 H 10.459443 10.012283 6.316051 8.903020 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627298 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 3103.0264860816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9843660095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000569 -0.000003363 -0.000002229 2 9 0.000000374 -0.000002224 -0.000000379 3 9 -0.000000332 0.000001938 0.000000419 4 8 -0.000000268 0.000001633 0.000000601 5 7 0.000000169 -0.000000851 0.000003245 6 7 -0.000000054 -0.000000439 -0.000001625 7 7 0.000000049 0.000000587 0.000003990 8 7 0.000000257 -0.000000815 0.000005514 9 7 -0.000000269 0.000001894 -0.000000531 10 6 -0.000000043 0.000000171 0.000000133 11 6 0.000000027 -0.000000382 -0.000001730 12 6 0.000000257 -0.000001322 0.000001449 13 6 -0.000000126 0.000000630 0.000000244 14 6 -0.000000255 0.000001141 -0.000002987 15 6 0.000000238 -0.000001162 -0.000001815 16 6 0.000000095 -0.000000550 -0.000000129 17 6 -0.000000359 0.000002328 0.000000598 18 6 0.000000122 -0.000001499 -0.000001725 19 6 0.000000042 -0.000000181 -0.000000003 20 6 -0.000000472 0.000002797 0.000000626 21 6 0.000000313 -0.000001610 0.000004054 22 6 0.000000478 -0.000003146 -0.000001976 23 6 -0.000000252 0.000001510 0.000000392 24 6 0.000000140 -0.000000768 -0.000001482 25 6 -0.000000034 0.000000612 0.000005375 26 6 0.000000349 -0.000001697 -0.000001915 27 6 -0.000000145 0.000000910 -0.000000863 28 6 0.000000155 -0.000000967 -0.000001863 29 6 -0.000000102 0.000001562 -0.000000454 30 6 -0.000000029 0.000000629 -0.000001010 31 6 -0.000000543 0.000001235 -0.000000584 32 1 0.000000202 -0.000001366 -0.000002111 33 1 0.000000281 -0.000001434 0.000001564 34 1 0.000000448 -0.000002478 0.000001045 35 1 -0.000000420 0.000002104 -0.000002630 36 1 -0.000000342 0.000001692 -0.000002963 37 1 -0.000000199 0.000000677 -0.000004309 38 1 -0.000000247 0.000001725 0.000001854 39 1 -0.000000544 0.000003297 0.000000765 40 1 0.000000195 -0.000001153 -0.000000210 41 1 -0.000000687 0.000004098 0.000000886 42 1 0.000000565 -0.000002763 0.000003581 43 1 0.000000677 -0.000004231 -0.000002238 44 1 -0.000000143 0.000001570 0.000006370 45 1 0.000000449 -0.000002990 -0.000002509 46 1 -0.000000314 0.000001609 -0.000000432 47 1 0.000000229 -0.000001781 -0.000002056 48 1 -0.000000504 0.000002827 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000034 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= -2.05D-11 DEPred=-1.29D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.45598153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75684 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35651 -0.00000 0.00000 0.00000 0.00000 1.35651 D8 3.03735 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00992 -0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 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D102 0.02416 -0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.339654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702591 2.596030 2 9 0 -3.549746 -0.996967 1.767312 3 9 0 -6.992059 -0.956248 -1.398063 4 8 0 -0.814855 0.235633 -1.266407 5 7 0 -2.118021 2.018919 0.700444 6 7 0 1.555453 -1.053175 0.250004 7 7 0 -1.848189 2.725570 -0.421885 8 7 0 -3.657596 3.572022 0.624022 9 7 0 8.632084 0.992189 -1.669923 10 6 0 -1.513921 -0.222724 -0.135129 11 6 0 -0.878883 -1.581448 0.288208 12 6 0 -1.366056 0.817227 1.003292 13 6 0 -2.998719 -0.432967 -0.467665 14 6 0 -0.818758 -2.562029 -0.887501 15 6 0 0.489173 -1.409238 0.897562 16 6 0 -3.943089 -0.804542 0.487818 17 6 0 -3.470887 -0.248736 -1.767168 18 6 0 2.658568 -0.984778 1.075104 19 6 0 -5.286271 -0.986612 0.208957 20 6 0 -4.810122 -0.420883 -2.100118 21 6 0 -3.202449 2.529612 1.300691 22 6 0 2.416982 -1.301238 2.383380 23 6 0 -5.695597 -0.786909 -1.100054 24 6 0 3.953527 -0.574080 0.498789 25 6 0 -2.798491 3.644451 -0.421746 26 6 0 5.151761 -0.726258 1.207639 27 6 0 3.989688 -0.017090 -0.785406 28 6 0 6.357027 -0.323068 0.655870 29 6 0 5.189596 0.387599 -1.348673 30 6 0 6.378899 0.237031 -0.626889 31 6 0 7.624984 0.654396 -1.203907 32 1 0 -1.530674 -1.998297 1.060817 33 1 0 -0.311741 1.081045 1.105901 34 1 0 -1.733473 0.429151 1.952150 35 1 0 -0.159690 -2.178677 -1.667198 36 1 0 -1.814741 -2.714461 -1.309975 37 1 0 -0.436453 -3.527438 -0.547885 38 1 0 -1.011853 1.182631 -1.366693 39 1 0 -2.757864 0.030888 -2.532841 40 1 0 -5.983274 -1.271865 0.986445 41 1 0 -5.164098 -0.275439 -3.113369 42 1 0 -3.611585 2.120377 2.212964 43 1 0 3.101839 -1.308101 3.218283 44 1 0 -2.866389 4.390522 -1.200226 45 1 0 5.152419 -1.174024 2.195142 46 1 0 3.063276 0.096562 -1.335634 47 1 0 7.280160 -0.445662 1.210651 48 1 0 5.209154 0.820534 -2.342347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600364 4.266424 6.292517 0.000000 5 N 5.073518 3.504798 6.083716 2.957508 0.000000 6 N 2.560130 5.326203 8.705486 3.094978 4.809892 7 N 5.960906 4.641676 6.400633 2.825028 1.353436 8 N 7.158777 4.711094 5.976011 4.773510 2.188211 9 N 9.348246 12.812818 15.747513 9.485772 11.056110 10 C 3.851178 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108516 6.372229 2.392219 3.829888 12 C 3.662961 2.939988 6.368959 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855145 14 C 3.920991 4.117735 6.399129 2.823206 5.019435 15 C 1.745161 4.152023 7.838618 3.014772 4.311446 16 C 5.233940 1.352351 3.588283 3.734316 3.368681 17 C 6.250857 3.613670 3.610466 2.745884 3.614085 18 C 2.534431 6.246796 9.962528 4.363111 5.654941 19 C 6.542097 2.333259 2.343746 4.864581 4.394609 20 C 7.399412 4.108216 2.353794 4.133793 4.587286 21 C 5.942280 3.574228 5.813401 4.189622 1.340555 22 C 1.715644 6.006160 10.146348 5.111525 5.867023 23 C 7.497148 3.587561 1.341007 4.989480 4.890145 24 C 3.981742 7.621489 11.115303 5.148691 6.605150 25 C 7.097807 5.186435 6.301241 4.033399 2.089188 26 C 4.705953 8.723688 12.422357 6.530440 7.787359 27 C 4.968845 8.019950 11.038847 4.835170 6.607359 28 C 6.079920 9.991676 13.521008 7.446018 8.792799 29 C 6.287152 9.380964 12.255655 6.006937 7.762818 30 C 6.759635 10.287513 13.446232 7.222124 8.782630 31 C 8.190718 11.680314 14.706796 8.450453 10.020710 32 H 2.775467 2.361874 6.079366 3.304362 4.075888 33 H 3.335150 3.903878 7.419369 2.568207 2.075246 34 H 3.345005 2.316641 6.387174 3.352672 2.059612 35 H 4.387744 4.968377 6.946080 2.533528 5.201980 36 H 4.787818 3.928069 5.468427 3.115240 5.151567 37 H 3.827778 4.632064 7.092940 3.849696 5.928580 38 H 5.213080 4.584052 6.351271 0.972456 2.489185 39 H 6.457834 4.491646 4.493391 2.328318 3.849130 40 H 6.948560 2.570483 2.608283 5.836133 5.084411 41 H 8.352198 5.191126 2.597541 4.752724 5.393314 42 H 5.821934 3.149644 5.825182 4.845614 2.128084 43 H 2.452565 6.815108 11.105009 6.151101 6.682477 44 H 8.044055 6.188562 6.756349 4.634251 3.130033 45 H 4.439708 8.714474 12.666763 7.041151 8.080117 46 H 4.897780 7.386212 10.110493 3.881241 5.889559 47 H 6.780732 10.858207 14.517655 8.492893 9.729350 48 H 7.108163 9.844335 12.366011 6.147230 8.023852 6 7 8 9 10 6 N 0.000000 7 N 5.129827 0.000000 8 N 6.979128 2.254852 0.000000 9 N 7.612381 10.695716 12.765343 0.000000 10 C 3.202973 2.981007 4.423998 10.333104 0.000000 11 C 2.491290 4.471487 5.864493 10.045715 1.558402 12 C 3.549797 2.430093 3.603318 10.350821 1.548989 13 C 4.651902 3.361870 4.203075 11.779307 1.536036 14 C 3.034376 5.406961 6.926059 10.127343 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546890 16 C 5.509296 4.204504 4.387980 12.884839 2.574380 17 C 5.475417 3.645467 4.511191 12.166810 2.548321 18 C 1.379250 6.026485 7.801400 6.864873 4.410788 19 C 6.842171 5.098889 4.858602 14.183317 3.864265 20 C 6.814940 4.635696 4.969159 13.523119 3.842576 21 C 6.047969 2.199929 1.323503 12.298146 3.533845 22 C 2.314100 6.502029 7.984016 7.766375 4.791459 23 C 7.380466 5.253567 5.111376 14.448958 4.328487 24 C 2.458086 6.737599 8.668048 5.389379 5.515278 25 C 6.440168 1.321899 1.355336 11.800445 4.085011 26 C 3.735956 7.973065 9.819399 4.831778 6.818203 27 C 2.840959 6.460274 8.564413 4.832479 5.545707 28 C 4.873694 8.819372 10.745484 3.509287 7.911231 29 C 4.223576 7.473651 9.607543 3.509909 6.839761 30 C 5.069438 8.597664 10.649798 2.595193 7.921478 31 C 6.470616 9.728429 11.796207 1.159968 9.242901 32 H 3.327890 4.961264 5.978549 10.939908 2.140847 33 H 2.962071 2.720159 4.199038 9.365101 2.164534 34 H 3.988937 3.304957 3.917118 10.994598 2.197698 35 H 2.807870 5.334179 7.110245 9.346106 2.829651 36 H 4.068367 5.512146 6.830544 11.090761 2.771192 37 H 3.275102 6.411628 7.883620 10.194330 3.500348 38 H 3.768766 1.993184 4.083148 9.650583 1.934902 39 H 5.246344 3.541886 4.828554 11.462969 2.713068 40 H 7.577769 5.921302 5.385478 15.026342 4.725859 41 H 7.554437 5.219712 5.571409 13.929288 4.711315 42 H 6.373611 3.227732 2.152703 12.894070 3.924775 43 H 3.356631 7.350109 8.731309 7.731074 5.807638 44 H 7.161682 2.101098 2.150310 11.999341 4.923987 45 H 4.091006 8.429957 10.129647 5.633763 7.125674 46 H 2.471775 5.645273 7.815958 5.650268 4.742772 47 H 5.836453 9.800441 11.667066 3.491822 8.899252 48 H 4.855986 7.558004 9.746245 3.492574 7.152618 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910755 3.075938 0.000000 15 C 1.507497 2.900034 3.870703 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839493 4.492048 17 C 3.566395 3.638961 1.394844 3.627523 4.912191 18 C 3.672707 4.410213 5.889781 4.293172 2.217647 19 C 4.448054 4.387812 2.448925 4.862390 5.831685 20 C 4.744012 4.798506 2.438489 4.688916 6.168100 21 C 4.829585 2.528447 3.456221 6.032824 5.413420 22 C 3.915481 4.550155 6.181599 4.770563 2.436343 23 C 5.075362 5.073681 2.792551 5.194207 6.529100 24 C 4.940782 5.521614 7.020518 5.352424 3.585841 25 C 5.612392 3.475024 4.082589 6.531206 6.171635 26 C 6.159981 6.701197 8.326043 6.588380 4.722535 27 C 5.225213 5.707847 7.007978 5.441350 4.126023 28 C 7.353713 7.814537 9.423608 7.673775 5.972427 29 C 6.586575 6.978029 8.276352 6.709195 5.510732 30 C 7.537882 7.935896 9.402870 7.727155 6.302620 31 C 8.918586 9.259430 10.704554 9.041144 7.719751 32 H 1.093397 2.820919 2.634705 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183623 2.624190 34 H 2.746185 1.089004 2.863494 4.224627 3.071153 35 H 2.167379 4.190737 3.542099 1.090530 2.755186 36 H 2.171114 4.245626 2.704903 1.092567 3.447440 37 H 2.163717 4.705999 4.018381 1.092479 2.726329 38 H 3.224362 2.424006 2.714045 3.780130 3.754692 39 H 3.753467 3.880683 2.130288 3.631872 4.938105 40 H 5.161220 5.067869 3.424289 5.643441 6.474515 41 H 5.624896 5.706658 3.422489 5.391193 7.023713 42 H 4.987570 2.864246 3.752458 6.271976 5.568184 43 H 4.950374 5.420820 7.181147 5.813852 3.495997 44 H 6.467615 4.458131 4.880595 7.254554 7.021234 45 H 6.338690 6.919256 8.607018 6.861792 4.846122 46 H 4.581833 5.060525 6.146670 4.726427 3.725668 47 H 8.289203 8.740419 10.415001 8.629815 6.866149 48 H 7.053619 7.377445 8.512043 7.063571 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796358 0.000000 19 C 1.383854 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510824 4.147653 6.837641 4.230606 4.780746 22 C 6.655101 7.280234 1.367515 8.010444 8.550311 23 C 2.364938 2.384115 8.634960 1.385980 1.384979 24 C 7.899986 7.769320 1.475714 9.253543 9.142173 25 C 4.683048 4.173629 7.310938 5.294674 4.836375 26 C 9.123627 9.133868 2.510062 10.488931 10.501125 27 C 8.072803 7.528459 2.483908 9.379347 8.906637 28 C 10.312733 10.122476 3.780505 11.670750 11.502619 29 C 9.391477 8.693907 3.763538 10.679816 10.060451 30 C 10.434121 9.927461 4.269715 11.758917 11.304753 31 C 11.781798 11.146805 5.704917 13.091586 12.513644 32 H 2.751932 3.850050 4.310124 3.981669 4.820220 33 H 4.138134 4.472476 3.618191 5.461287 5.724489 34 H 2.923811 4.160704 4.696640 4.203033 5.158410 35 H 4.565791 3.833887 4.109524 5.587737 4.990368 36 H 3.377827 3.005269 5.356388 4.164629 3.854495 37 H 4.558875 4.630802 4.321847 5.527146 5.584720 38 H 3.997525 2.873332 4.912436 5.045685 4.187602 39 H 3.350684 1.082981 6.586849 3.865955 2.145485 40 H 2.151598 3.865393 8.647064 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411916 4.633998 7.088831 4.058817 5.147540 43 H 7.572320 8.317313 2.212294 8.917387 9.574532 44 H 5.567537 4.712702 8.037172 6.062607 5.266643 45 H 9.261735 9.535064 2.740364 10.627620 10.875141 46 H 7.295623 6.557494 2.672965 8.560021 7.927331 47 H 11.252226 11.157562 4.654904 12.617892 12.535418 48 H 9.716700 8.764547 4.630725 10.951205 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793607 8.843799 0.000000 24 C 7.841170 2.537994 9.783005 0.000000 25 C 2.091132 7.715551 5.337628 8.014558 0.000000 26 C 8.966726 3.031829 11.090280 1.400496 9.217619 27 C 7.909761 3.763462 9.720925 1.400251 7.721302 28 C 9.996857 4.411923 12.188690 2.421671 10.036233 29 C 9.057249 4.946492 10.951196 2.421944 8.676163 30 C 10.038611 5.208145 12.127069 2.794187 9.791685 31 C 11.270437 6.619398 13.398733 4.229412 10.872031 32 H 4.832631 4.221262 4.845969 5.693920 5.970423 33 H 3.239210 3.840984 6.110760 4.615251 3.884415 34 H 2.644660 4.517353 5.147152 5.954889 4.136157 35 H 6.343085 4.880197 5.736282 4.917803 6.513312 36 H 6.020100 5.791852 4.338268 6.412938 6.495573 37 H 6.910558 4.657292 5.956004 5.393493 7.551895 38 H 3.705132 5.655932 5.087989 5.587581 3.185209 39 H 4.597526 7.261049 3.369264 7.389151 4.185237 40 H 4.720483 8.515668 2.161347 9.973201 6.024616 41 H 5.585723 9.420154 2.144185 9.811624 5.310976 42 H 1.080328 6.933982 4.875603 8.211542 3.150494 43 H 7.625565 1.079879 9.813998 2.942755 8.520063 44 H 3.135364 8.552916 5.900868 8.604952 1.080400 45 H 9.182634 2.744856 11.344057 2.162149 9.658301 46 H 7.220059 4.025246 8.806468 2.146489 6.912527 47 H 10.897038 5.075215 13.184311 3.404368 10.998770 48 H 9.324577 5.884780 11.092374 3.404938 8.705493 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148830 8.073797 7.527295 8.390851 33 H 5.755567 4.825478 6.829827 6.063869 6.962729 34 H 7.021090 6.359867 8.228144 7.669813 8.514630 35 H 6.211740 4.761025 7.162927 5.941556 7.047768 36 H 7.669646 6.422023 8.738483 7.660614 8.735768 37 H 6.492811 5.654174 7.607127 6.900811 7.786301 38 H 6.947027 5.176161 7.788343 6.252229 7.487636 39 H 8.782177 6.970316 9.663043 8.043110 9.335716 40 H 11.150589 10.206562 12.381136 11.534281 12.557983 41 H 11.193360 9.448702 12.122118 10.523913 11.818883 42 H 9.268778 8.446202 10.381146 9.651350 10.555639 43 H 2.929746 4.299362 4.258228 5.300115 5.283172 44 H 9.811727 8.161184 10.523043 8.996906 10.151629 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.277008 3.312125 0.000000 34 H 9.878874 2.593859 1.778320 0.000000 35 H 8.297114 3.058463 4.282404 4.730458 0.000000 36 H 10.023415 2.492837 4.743556 4.531043 1.775912 37 H 9.105211 2.474573 4.897823 4.856648 1.774433 38 H 8.654507 4.034882 2.571808 3.478963 3.480643 39 H 10.486104 4.305574 4.508524 4.617698 3.518810 40 H 13.917357 4.512083 6.141396 4.678339 6.463611 41 H 12.964230 5.796020 6.571731 6.158337 5.545974 42 H 11.835734 4.756165 3.632460 2.540782 6.741891 43 H 6.623141 5.156666 4.671478 5.291633 5.938299 44 H 11.136767 6.907493 4.774630 5.187816 7.120299 45 H 4.583692 6.828605 6.010726 7.074229 6.644208 46 H 4.597577 5.588898 4.280309 5.824855 3.959060 47 H 2.675653 8.947844 7.744596 9.086291 8.163132 48 H 2.675796 8.059318 6.514489 8.172879 6.186726 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979342 4.815213 0.000000 39 H 3.149892 4.689423 2.394779 0.000000 40 H 4.973057 6.181343 6.023025 4.948314 0.000000 41 H 4.518767 6.285526 4.734763 2.494155 4.297952 42 H 6.246231 7.042837 4.522379 5.255232 4.317009 43 H 6.830499 5.623965 6.644412 8.318921 9.355303 44 H 7.183230 8.308082 3.709122 4.560050 6.823425 45 H 7.949849 6.655692 7.499249 9.293988 11.201526 46 H 5.630058 5.099217 4.217486 5.943340 9.439529 47 H 9.706607 8.493285 8.834677 10.723934 13.291033 48 H 7.930768 7.348321 6.307452 8.008321 11.862944 41 42 43 44 45 41 H 0.000000 42 H 6.043182 0.000000 43 H 10.463361 7.604945 0.000000 44 H 5.541730 4.166382 9.360410 0.000000 45 H 11.636936 9.362753 2.295576 10.334117 0.000000 46 H 8.425462 7.825736 4.765787 7.322388 4.294798 47 H 13.175192 11.234736 4.715162 11.495802 2.454998 48 H 10.459445 10.012287 6.316049 8.903014 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627298 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 3103.0265410831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844209952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003360 -0.000002156 2 9 0.000000374 -0.000002204 -0.000000293 3 9 -0.000000274 0.000001933 0.000000429 4 8 -0.000000256 0.000001548 0.000000678 5 7 0.000000150 -0.000000992 0.000003196 6 7 -0.000000040 -0.000000379 -0.000001558 7 7 -0.000000091 0.000000524 0.000003940 8 7 0.000000375 -0.000000774 0.000005551 9 7 -0.000000404 0.000001898 -0.000000469 10 6 -0.000000009 0.000000197 0.000000059 11 6 -0.000000024 -0.000000383 -0.000001717 12 6 0.000000327 -0.000001329 0.000001507 13 6 -0.000000122 0.000000651 0.000000266 14 6 -0.000000243 0.000001145 -0.000002995 15 6 0.000000282 -0.000001173 -0.000001921 16 6 0.000000042 -0.000000500 -0.000000218 17 6 -0.000000352 0.000002296 0.000000598 18 6 0.000000153 -0.000001496 -0.000001745 19 6 0.000000095 -0.000000141 0.000000067 20 6 -0.000000436 0.000002763 0.000000609 21 6 0.000000327 -0.000001492 0.000004065 22 6 0.000000491 -0.000003196 -0.000002058 23 6 -0.000000344 0.000001520 0.000000361 24 6 0.000000142 -0.000000747 -0.000001472 25 6 -0.000000062 0.000000685 0.000005370 26 6 0.000000293 -0.000001748 -0.000001914 27 6 -0.000000178 0.000000903 -0.000000836 28 6 0.000000121 -0.000001033 -0.000001612 29 6 -0.000000362 0.000001547 -0.000000563 30 6 -0.000000190 0.000000604 -0.000000942 31 6 -0.000000029 0.000001347 -0.000000809 32 1 0.000000178 -0.000001337 -0.000002111 33 1 0.000000297 -0.000001433 0.000001599 34 1 0.000000438 -0.000002489 0.000001032 35 1 -0.000000407 0.000002107 -0.000002652 36 1 -0.000000331 0.000001690 -0.000002962 37 1 -0.000000197 0.000000680 -0.000004317 38 1 -0.000000306 0.000001726 0.000001845 39 1 -0.000000551 0.000003249 0.000000732 40 1 0.000000178 -0.000001125 -0.000000208 41 1 -0.000000678 0.000004067 0.000000874 42 1 0.000000576 -0.000002788 0.000003595 43 1 0.000000682 -0.000004230 -0.000002247 44 1 -0.000000135 0.000001570 0.000006381 45 1 0.000000450 -0.000002962 -0.000002520 46 1 -0.000000282 0.000001575 -0.000000433 47 1 0.000000270 -0.000001750 -0.000002035 48 1 -0.000000484 0.000002836 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001752 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 0.000000055 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= -3.14D-11 DEPred=-3.34D-12 R= 9.40D+00 Trust test= 9.40D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00321 0.00433 0.00528 0.00677 Eigenvalues --- 0.00899 0.01039 0.01223 0.01485 0.01534 Eigenvalues --- 0.01739 0.01889 0.01985 0.02101 0.02108 Eigenvalues --- 0.02151 0.02163 0.02184 0.02200 0.02210 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02260 Eigenvalues --- 0.02275 0.02286 0.02312 0.02337 0.02483 Eigenvalues --- 0.02522 0.02723 0.03221 0.03619 0.04002 Eigenvalues --- 0.05000 0.05283 0.05392 0.05594 0.05615 Eigenvalues --- 0.05706 0.06099 0.06642 0.06644 0.07190 Eigenvalues --- 0.07783 0.08577 0.08740 0.09331 0.12429 Eigenvalues --- 0.14721 0.15465 0.15510 0.15951 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16040 0.16112 0.16176 0.16493 0.17122 Eigenvalues --- 0.17736 0.19655 0.20899 0.22005 0.22229 Eigenvalues --- 0.22868 0.23265 0.23372 0.24015 0.24233 Eigenvalues --- 0.24327 0.24759 0.24856 0.25041 0.25324 Eigenvalues --- 0.25719 0.25918 0.26413 0.26769 0.27635 Eigenvalues --- 0.28926 0.29554 0.30143 0.30874 0.32251 Eigenvalues --- 0.32596 0.32956 0.34234 0.34519 0.34526 Eigenvalues --- 0.34623 0.34670 0.34806 0.35111 0.35207 Eigenvalues --- 0.35470 0.35490 0.35579 0.35647 0.35662 Eigenvalues --- 0.35759 0.35797 0.36057 0.36081 0.36377 Eigenvalues --- 0.36705 0.40706 0.41810 0.42199 0.42677 Eigenvalues --- 0.43201 0.43625 0.44435 0.46069 0.46603 Eigenvalues --- 0.46755 0.46847 0.47604 0.47845 0.47973 Eigenvalues --- 0.48194 0.49301 0.50080 0.50568 0.52252 Eigenvalues --- 0.52678 0.53599 0.55502 0.56492 0.61491 Eigenvalues --- 0.64372 0.66118 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.90702182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25896713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 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2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.684174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702604 2.596022 2 9 0 -3.549752 -0.996938 1.767315 3 9 0 -6.992061 -0.956247 -1.398065 4 8 0 -0.814857 0.235629 -1.266414 5 7 0 -2.118013 2.018915 0.700448 6 7 0 1.555450 -1.053181 0.249999 7 7 0 -1.848194 2.725566 -0.421884 8 7 0 -3.657571 3.572038 0.624060 9 7 0 8.632078 0.992207 -1.669915 10 6 0 -1.513921 -0.222727 -0.135135 11 6 0 -0.878886 -1.581453 0.288199 12 6 0 -1.366048 0.817222 1.003287 13 6 0 -2.998720 -0.432966 -0.467668 14 6 0 -0.818760 -2.562030 -0.887513 15 6 0 0.489170 -1.409246 0.897554 16 6 0 -3.943093 -0.804525 0.487818 17 6 0 -3.470885 -0.248752 -1.767174 18 6 0 2.658564 -0.984785 1.075101 19 6 0 -5.286275 -0.986595 0.208958 20 6 0 -4.810121 -0.420899 -2.100124 21 6 0 -3.202423 2.529620 1.300717 22 6 0 2.416976 -1.301249 2.383376 23 6 0 -5.695599 -0.786908 -1.100057 24 6 0 3.953523 -0.574082 0.498788 25 6 0 -2.798485 3.644459 -0.421724 26 6 0 5.151753 -0.726229 1.207652 27 6 0 3.989688 -0.017118 -0.785418 28 6 0 6.357018 -0.323034 0.655885 29 6 0 5.189595 0.387575 -1.348684 30 6 0 6.378894 0.237038 -0.626885 31 6 0 7.624979 0.654408 -1.203901 32 1 0 -1.530678 -1.998303 1.060805 33 1 0 -0.311733 1.081037 1.105892 34 1 0 -1.733460 0.429143 1.952146 35 1 0 -0.159691 -2.178677 -1.667208 36 1 0 -1.814743 -2.714461 -1.309989 37 1 0 -0.436456 -3.527441 -0.547900 38 1 0 -1.011863 1.182625 -1.366703 39 1 0 -2.757861 0.030859 -2.532851 40 1 0 -5.983280 -1.271835 0.986448 41 1 0 -5.164094 -0.275468 -3.113378 42 1 0 -3.611547 2.120386 2.212996 43 1 0 3.101832 -1.308115 3.218279 44 1 0 -2.866389 4.390533 -1.200201 45 1 0 5.152408 -1.173972 2.195166 46 1 0 3.063279 0.096509 -1.335657 47 1 0 7.280147 -0.445603 1.210678 48 1 0 5.209156 0.820488 -2.342367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754641 4.676620 0.000000 4 O 4.600366 4.266425 6.292515 0.000000 5 N 5.073513 3.504775 6.083723 2.957511 0.000000 6 N 2.560130 5.326208 8.705484 3.094979 4.809886 7 N 5.960908 4.641651 6.400628 2.825031 1.353436 8 N 7.158767 4.711072 5.976050 4.773525 2.188210 9 N 9.348247 12.812815 15.747511 9.485768 11.056094 10 C 3.851178 2.891941 5.669485 1.406618 2.467405 11 C 2.834614 3.108531 6.372227 2.392218 3.829887 12 C 3.662956 2.939978 6.368964 2.406991 1.449562 13 C 5.014511 2.369989 4.133549 2.419561 2.855147 14 C 3.920991 4.117759 6.399128 2.823204 5.019436 15 C 1.745161 4.152032 7.838615 3.014773 4.311443 16 C 5.233941 1.352351 3.588283 3.734315 3.368671 17 C 6.250851 3.613670 3.610466 2.745883 3.614102 18 C 2.534431 6.246798 9.962525 4.363112 5.654933 19 C 6.542096 2.333259 2.343746 4.864580 4.394603 20 C 7.399405 4.108216 2.353794 4.133792 4.587302 21 C 5.942267 3.574208 5.813437 4.189633 1.340555 22 C 1.715644 6.006162 10.146344 5.111526 5.867015 23 C 7.497144 3.587561 1.341007 4.989479 4.890151 24 C 3.981742 7.621489 11.115300 5.148691 6.605138 25 C 7.097805 5.186411 6.301254 4.033410 2.089188 26 C 4.705953 8.723685 12.422354 6.530436 7.787334 27 C 4.968846 8.019953 11.038845 4.835172 6.607363 28 C 6.079921 9.991672 13.521005 7.446014 8.792773 29 C 6.287153 9.380965 12.255653 6.006937 7.762819 30 C 6.759636 10.287512 13.446229 7.222122 8.782615 31 C 8.190719 11.680311 14.706793 8.450450 10.020695 32 H 2.775467 2.361894 6.079360 3.304361 4.075887 33 H 3.335150 3.903873 7.419374 2.568205 2.075247 34 H 3.344994 2.316632 6.387182 3.352671 2.059612 35 H 4.387745 4.968397 6.946081 2.533526 5.201980 36 H 4.787819 3.928096 5.468427 3.115237 5.151570 37 H 3.827778 4.632092 7.092938 3.849694 5.928580 38 H 5.213087 4.584043 6.351262 0.972456 2.489190 39 H 6.457826 4.491646 4.493391 2.328317 3.849155 40 H 6.948561 2.570483 2.608283 5.836132 5.084399 41 H 8.352190 5.191126 2.597541 4.752722 5.393336 42 H 5.821913 3.149629 5.825230 4.845625 2.128084 43 H 2.452564 6.815108 11.105004 6.151103 6.682469 44 H 8.044055 6.188536 6.756358 4.634263 3.130033 45 H 4.439708 8.714470 12.666761 7.041147 8.080082 46 H 4.897782 7.386219 10.110492 3.881248 5.889580 47 H 6.780732 10.858201 14.517652 8.492888 9.729317 48 H 7.108164 9.844338 12.366009 6.147232 8.023862 6 7 8 9 10 6 N 0.000000 7 N 5.129830 0.000000 8 N 6.979123 2.254852 0.000000 9 N 7.612381 10.695711 12.765317 0.000000 10 C 3.202971 2.981006 4.424009 10.333098 0.000000 11 C 2.491290 4.471487 5.864501 10.045714 1.558402 12 C 3.549789 2.430094 3.603318 10.350805 1.548989 13 C 4.651900 3.361865 4.203096 11.779303 1.536036 14 C 3.034376 5.406961 6.926074 10.127344 2.553754 15 C 1.297330 4.929591 6.487176 8.869376 2.546890 16 C 5.509298 4.204486 4.387983 12.884835 2.574381 17 C 5.475413 3.645476 4.511240 12.166806 2.548320 18 C 1.379250 6.026486 7.801386 6.864873 4.410786 19 C 6.842172 5.098872 4.858613 14.183313 3.864265 20 C 6.814936 4.635702 4.969214 13.523116 3.842575 21 C 6.047961 2.199929 1.323503 12.298118 3.533854 22 C 2.314100 6.502031 7.983999 7.766376 4.791457 23 C 7.380465 5.253562 5.111413 14.448955 4.328487 24 C 2.458086 6.737599 8.668031 5.389380 5.515275 25 C 6.440169 1.321899 1.355336 11.800432 4.085017 26 C 3.735959 7.973051 9.819362 4.831778 6.818196 27 C 2.840956 6.460290 8.564417 4.832479 5.545706 28 C 4.873696 8.819357 10.745445 3.509288 7.911224 29 C 4.223574 7.473663 9.607542 3.509909 6.839759 30 C 5.069438 8.597661 10.649776 2.595193 7.921473 31 C 6.470616 9.728425 11.796183 1.159968 9.242896 32 H 3.327890 4.961262 5.978555 10.939909 2.140846 33 H 2.962061 2.720164 4.199034 9.365081 2.164534 34 H 3.988925 3.304957 3.917116 10.994578 2.197698 35 H 2.807871 5.334180 7.110260 9.346107 2.829651 36 H 4.068368 5.512145 6.830566 11.090762 2.771193 37 H 3.275102 6.411628 7.883633 10.194334 3.500348 38 H 3.768773 1.993188 4.083161 9.650585 1.934900 39 H 5.246337 3.541909 4.828614 11.462965 2.713067 40 H 7.577772 5.921280 5.385476 15.026339 4.725860 41 H 7.554431 5.219726 5.571477 13.929284 4.711314 42 H 6.373597 3.227732 2.152703 12.894035 3.924785 43 H 3.356631 7.350112 8.731289 7.731077 5.807636 44 H 7.161687 2.101098 2.150310 11.999333 4.923993 45 H 4.091011 8.429934 10.129596 5.633763 7.125666 46 H 2.471769 5.645307 7.815984 5.650268 4.742776 47 H 5.836455 9.800418 11.667015 3.491823 8.899243 48 H 4.855982 7.558027 9.746259 3.492574 7.152618 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167464 3.088192 1.393861 3.839507 4.492051 17 C 3.566386 3.638969 1.394844 3.627510 4.912185 18 C 3.672707 4.410202 5.889779 4.293173 2.217647 19 C 4.448057 4.387812 2.448925 4.862400 5.831686 20 C 4.744004 4.798514 2.438489 4.688905 6.168094 21 C 4.829590 2.528447 3.456241 6.032836 5.413416 22 C 3.915481 4.550147 6.181596 4.770563 2.436343 23 C 5.075360 5.073686 2.792552 5.194207 6.529098 24 C 4.940782 5.521602 7.020515 5.352425 3.585841 25 C 5.612398 3.475026 4.082597 6.531216 6.171637 26 C 6.159984 6.701174 8.326038 6.588392 4.722537 27 C 5.225209 5.707846 7.007977 5.441340 4.126021 28 C 7.353715 7.814514 9.423603 7.673785 5.972429 29 C 6.586571 6.978024 8.276351 6.709186 5.510731 30 C 7.537882 7.935881 9.402867 7.727156 6.302620 31 C 8.918585 9.259415 10.704551 9.041145 7.719751 32 H 1.093397 2.820920 2.634702 2.149549 2.110314 33 H 2.842383 1.091654 3.462398 4.183620 2.624187 34 H 2.746183 1.089004 2.863497 4.224626 3.071144 35 H 2.167379 4.190734 3.542102 1.090530 2.755186 36 H 2.171114 4.245628 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424010 2.714038 3.780127 3.754698 39 H 3.753454 3.880694 2.130288 3.631849 4.938096 40 H 5.161227 5.067867 3.424289 5.643457 6.474519 41 H 5.624885 5.706668 3.422490 5.391176 7.023705 42 H 4.987575 2.864245 3.752483 6.271989 5.568175 43 H 4.950374 5.420812 7.181144 5.813852 3.495997 44 H 6.467621 4.458132 4.880601 7.254564 7.021239 45 H 6.338697 6.919227 8.607012 6.861812 4.846126 46 H 4.581826 5.060536 6.146672 4.726404 3.725664 47 H 8.289207 8.740391 10.414995 8.629830 6.866151 48 H 7.053613 7.377447 8.512043 7.063555 6.143865 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796353 0.000000 19 C 1.383853 2.783011 7.991913 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510829 4.147695 6.837625 4.230620 4.780792 22 C 6.655100 7.280229 1.367515 8.010442 8.550305 23 C 2.364938 2.384115 8.634958 1.385980 1.384980 24 C 7.899985 7.769316 1.475714 9.253542 9.142169 25 C 4.683039 4.173661 7.310935 5.294668 4.836407 26 C 9.123624 9.133864 2.510062 10.488928 10.501120 27 C 8.072803 7.528457 2.483908 9.379348 8.906634 28 C 10.312729 10.122471 3.780506 11.670747 11.502615 29 C 9.391477 8.693904 3.763539 10.679815 10.060448 30 C 10.434119 9.927457 4.269715 11.758915 11.304750 31 C 11.781795 11.146801 5.704918 13.091583 12.513641 32 H 2.751938 3.850039 4.310124 3.981671 4.820210 33 H 4.138132 4.472481 3.618180 5.461288 5.724495 34 H 2.923812 4.160713 4.696624 4.203036 5.158421 35 H 4.565803 3.833877 4.109525 5.587747 4.990360 36 H 3.377845 3.005254 5.356389 4.164644 3.854482 37 H 4.558890 4.630788 4.321848 5.527158 5.584707 38 H 3.997515 2.873327 4.912444 5.045674 4.187596 39 H 3.350683 1.082981 6.586843 3.865954 2.145485 40 H 2.151598 3.865393 8.647065 1.082437 3.409886 41 H 3.839187 2.163316 8.901711 3.399786 1.083112 42 H 3.411931 4.634043 7.088807 4.058844 5.147593 43 H 7.572317 8.317308 2.212294 8.917384 9.574527 44 H 5.567525 4.712731 8.037173 6.062597 5.266672 45 H 9.261731 9.535060 2.740365 10.627617 10.875137 46 H 7.295627 6.557493 2.672965 8.560023 7.927329 47 H 11.252221 11.157556 4.654904 12.617888 12.535414 48 H 9.716701 8.764545 4.630725 10.951205 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886607 0.000000 23 C 4.793641 8.843796 0.000000 24 C 7.841150 2.537995 9.783003 0.000000 25 C 2.091132 7.715546 5.337641 8.014552 0.000000 26 C 8.966687 3.031827 11.090276 1.400497 9.217595 27 C 7.909760 3.763465 9.720923 1.400251 7.721316 28 C 9.996818 4.411922 12.188687 2.421672 10.036208 29 C 9.057243 4.946495 10.951195 2.421944 8.676173 30 C 10.038587 5.208147 12.127066 2.794187 9.791675 31 C 11.270411 6.619399 13.398730 4.229412 10.872020 32 H 4.832637 4.221262 4.845964 5.693921 5.970426 33 H 3.239204 3.840977 6.110764 4.615236 3.884415 34 H 2.644658 4.517338 5.147161 5.954871 4.136156 35 H 6.343095 4.880197 5.736284 4.917804 6.513322 36 H 6.020119 5.791852 4.338269 6.412939 6.495585 37 H 6.910568 4.657293 5.956004 5.393496 7.551903 38 H 3.705143 5.655940 5.087980 5.587588 3.185221 39 H 4.597574 7.261042 3.369264 7.389145 4.185285 40 H 4.720486 8.515667 2.161347 9.973201 6.024600 41 H 5.585777 9.420147 2.144186 9.811619 5.311020 42 H 1.080328 6.933954 4.875649 8.211514 3.150495 43 H 7.625542 1.079879 9.813993 2.942756 8.520056 44 H 3.135364 8.552915 5.900877 8.604950 1.080400 45 H 9.182584 2.744852 11.344054 2.162149 9.658266 46 H 7.220077 4.025250 8.806467 2.146489 6.912561 47 H 10.896988 5.075213 13.184308 3.404368 10.998735 48 H 9.324584 5.884784 11.092373 3.404938 8.705515 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385524 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804015 6.148828 8.073800 7.527292 8.390851 33 H 5.755540 4.825476 6.829799 6.063863 6.962710 34 H 7.021062 6.359861 8.228117 7.669804 8.514611 35 H 6.211752 4.761013 7.162938 5.941546 7.047769 36 H 7.669657 6.422013 8.738493 7.660605 8.735769 37 H 6.492828 5.654160 7.607142 6.900801 7.786304 38 H 6.947027 5.176175 7.788342 6.252240 7.487640 39 H 8.782171 6.970312 9.663038 8.043106 9.335712 40 H 11.150587 10.206563 12.381133 11.534281 12.557982 41 H 11.193355 9.448697 12.122114 10.523909 11.818879 42 H 9.268730 8.446194 10.381098 9.651337 10.555607 43 H 2.929742 4.299367 4.258226 5.300120 5.283174 44 H 9.811708 8.161203 10.523023 8.996922 10.151624 45 H 1.084277 3.402074 2.131799 3.872813 3.385142 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276989 3.312129 0.000000 34 H 9.878854 2.593859 1.778320 0.000000 35 H 8.297115 3.058463 4.282398 4.730455 0.000000 36 H 10.023417 2.492838 4.743556 4.531046 1.775912 37 H 9.105214 2.474574 4.897821 4.856646 1.774433 38 H 8.654510 4.034882 2.571814 3.478965 3.480639 39 H 10.486100 4.305559 4.508532 4.617708 3.518788 40 H 13.917355 4.512089 6.141394 4.678341 6.463625 41 H 12.964227 5.796006 6.571739 6.158349 5.545959 42 H 11.835700 4.756171 3.632451 2.540778 6.741902 43 H 6.623144 5.156666 4.671472 5.291617 5.938300 44 H 11.136761 6.907496 4.774631 5.187815 7.120311 45 H 4.583692 6.828612 6.010692 7.074194 6.644228 46 H 4.597577 5.588892 4.280322 5.824860 3.959032 47 H 2.675654 8.947848 7.744563 9.086258 8.163147 48 H 2.675796 8.059313 6.514490 8.172877 6.186708 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149864 4.689398 2.394781 0.000000 40 H 4.973078 6.181363 6.023014 4.948314 0.000000 41 H 4.518745 6.285505 4.734758 2.494155 4.297952 42 H 6.246253 7.042848 4.522389 5.255280 4.317025 43 H 6.830500 5.623966 6.644422 8.318915 9.355301 44 H 7.183241 8.308091 3.709133 4.560098 6.823405 45 H 7.949868 6.655721 7.499246 9.293983 11.201524 46 H 5.630036 5.099188 4.217510 5.943337 9.439533 47 H 9.706622 8.493308 8.834673 10.723928 13.291029 48 H 7.930752 7.348301 6.307467 8.008318 11.862945 41 42 43 44 45 41 H 0.000000 42 H 6.043243 0.000000 43 H 10.463355 7.604911 0.000000 44 H 5.541774 4.166382 9.360407 0.000000 45 H 11.636932 9.362693 2.295565 10.334086 0.000000 46 H 8.425457 7.825747 4.765794 7.322428 4.294798 47 H 13.175187 11.234676 4.715158 11.495771 2.454997 48 H 10.459441 10.012286 6.316055 8.903044 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627298 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0263358815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9842158345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3365 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000518 -0.000003429 -0.000002389 2 9 0.000000364 -0.000002221 -0.000000497 3 9 -0.000000434 0.000001947 0.000000401 4 8 -0.000000255 0.000001761 0.000000476 5 7 0.000000259 -0.000000670 0.000003150 6 7 0.000000124 -0.000000436 -0.000001601 7 7 0.000000188 0.000000648 0.000004219 8 7 -0.000000124 -0.000000732 0.000005391 9 7 -0.000000167 0.000001898 -0.000000584 10 6 -0.000000132 0.000000156 0.000000365 11 6 0.000000117 -0.000000393 -0.000001725 12 6 0.000000109 -0.000001179 0.000001370 13 6 -0.000000105 0.000000617 0.000000148 14 6 -0.000000272 0.000001102 -0.000002981 15 6 0.000000013 -0.000001178 -0.000001584 16 6 0.000000191 -0.000000640 0.000000107 17 6 -0.000000394 0.000002369 0.000000553 18 6 0.000000264 -0.000001506 -0.000001717 19 6 -0.000000063 -0.000000216 -0.000000058 20 6 -0.000000529 0.000002818 0.000000639 21 6 0.000000533 -0.000001916 0.000004021 22 6 0.000000501 -0.000003029 -0.000002052 23 6 -0.000000073 0.000001510 0.000000364 24 6 0.000000104 -0.000000807 -0.000001494 25 6 0.000000159 0.000000395 0.000005363 26 6 0.000000289 -0.000001733 -0.000001974 27 6 -0.000000163 0.000000949 -0.000000757 28 6 0.000000176 -0.000001043 -0.000001993 29 6 -0.000000020 0.000001658 -0.000000342 30 6 0.000000081 0.000000649 -0.000001081 31 6 -0.000000812 0.000001197 -0.000000462 32 1 0.000000230 -0.000001396 -0.000002123 33 1 0.000000227 -0.000001455 0.000001512 34 1 0.000000470 -0.000002488 0.000001057 35 1 -0.000000421 0.000002103 -0.000002622 36 1 -0.000000365 0.000001695 -0.000002968 37 1 -0.000000209 0.000000679 -0.000004301 38 1 -0.000000173 0.000001758 0.000001856 39 1 -0.000000562 0.000003341 0.000000797 40 1 0.000000214 -0.000001186 -0.000000202 41 1 -0.000000694 0.000004131 0.000000921 42 1 0.000000471 -0.000002746 0.000003658 43 1 0.000000691 -0.000004234 -0.000002252 44 1 -0.000000171 0.000001606 0.000006333 45 1 0.000000456 -0.000003084 -0.000002545 46 1 -0.000000319 0.000001702 -0.000000393 47 1 0.000000234 -0.000001877 -0.000002096 48 1 -0.000000525 0.000002905 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001177 RMS 0.000000194 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 162 203 DE= 8.19D-12 DEPred=-1.68D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.92129022D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826002D-03 Quartic linear search produced a step of -0.43756. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 -0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 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-0.00000 -0.00000 3.13899 D101 -3.13059 -0.00000 -0.00000 -0.00000 -0.00000 -3.13059 D102 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 -0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000020 0.000004 NO Predicted change in Energy=-3.704451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702605 2.596023 2 9 0 -3.549750 -0.996925 1.767318 3 9 0 -6.992058 -0.956265 -1.398064 4 8 0 -0.814857 0.235637 -1.266413 5 7 0 -2.118026 2.018920 0.700441 6 7 0 1.555452 -1.053167 0.250004 7 7 0 -1.848217 2.725565 -0.421898 8 7 0 -3.657588 3.572039 0.624054 9 7 0 8.632087 0.992191 -1.669914 10 6 0 -1.513921 -0.222719 -0.135135 11 6 0 -0.878883 -1.581443 0.288202 12 6 0 -1.366053 0.817233 1.003285 13 6 0 -2.998719 -0.432964 -0.467668 14 6 0 -0.818755 -2.562023 -0.887508 15 6 0 0.489172 -1.409235 0.897559 16 6 0 -3.943092 -0.804520 0.487820 17 6 0 -3.470884 -0.248760 -1.767175 18 6 0 2.658567 -0.984781 1.075103 19 6 0 -5.286273 -0.986596 0.208960 20 6 0 -4.810119 -0.420914 -2.100125 21 6 0 -3.202431 2.529628 1.300716 22 6 0 2.416982 -1.301255 2.383376 23 6 0 -5.695596 -0.786919 -1.100056 24 6 0 3.953528 -0.574082 0.498790 25 6 0 -2.798510 3.644454 -0.421737 26 6 0 5.151761 -0.726263 1.207641 27 6 0 3.989690 -0.017087 -0.785403 28 6 0 6.357027 -0.323072 0.655873 29 6 0 5.189598 0.387603 -1.348668 30 6 0 6.378901 0.237031 -0.626883 31 6 0 7.624987 0.654396 -1.203899 32 1 0 -1.530676 -1.998293 1.060809 33 1 0 -0.311739 1.081055 1.105889 34 1 0 -1.733464 0.429156 1.952145 35 1 0 -0.159687 -2.178669 -1.667203 36 1 0 -1.814737 -2.714456 -1.309984 37 1 0 -0.436449 -3.527431 -0.547892 38 1 0 -1.011874 1.182630 -1.366710 39 1 0 -2.757861 0.030848 -2.532853 40 1 0 -5.983278 -1.271834 0.986452 41 1 0 -5.164092 -0.275491 -3.113381 42 1 0 -3.611547 2.120400 2.213001 43 1 0 3.101841 -1.308129 3.218278 44 1 0 -2.866422 4.390523 -1.200220 45 1 0 5.152417 -1.174031 2.195143 46 1 0 3.063278 0.096566 -1.335631 47 1 0 7.280160 -0.445669 1.210655 48 1 0 5.209157 0.820540 -2.342341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447550 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600373 4.266425 6.292517 0.000000 5 N 5.073532 3.504766 6.083719 2.957510 0.000000 6 N 2.560130 5.326208 8.705483 3.094980 4.809891 7 N 5.960928 4.641639 6.400614 2.825027 1.353436 8 N 7.158784 4.711064 5.976051 4.773527 2.188210 9 N 9.348246 12.812818 15.747517 9.485776 11.056115 10 C 3.851185 2.891941 5.669485 1.406618 2.467403 11 C 2.834614 3.108533 6.372224 2.392219 3.829887 12 C 3.662973 2.939975 6.368964 2.406990 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855142 14 C 3.920985 4.117762 6.399124 2.823205 5.019434 15 C 1.745161 4.152033 7.838613 3.014775 4.311448 16 C 5.233945 1.352351 3.588283 3.734316 3.368663 17 C 6.250853 3.613670 3.610466 2.745885 3.614102 18 C 2.534431 6.246801 9.962526 4.363118 5.654948 19 C 6.542098 2.333259 2.343746 4.864580 4.394596 20 C 7.399407 4.108216 2.353794 4.133794 4.587301 21 C 5.942283 3.574203 5.813444 4.189637 1.340555 22 C 1.715644 6.006167 10.146346 5.111535 5.867038 23 C 7.497145 3.587561 1.341007 4.989480 4.890147 24 C 3.981742 7.621492 11.115303 5.148697 6.605156 25 C 7.097824 5.186399 6.301243 4.033409 2.089188 26 C 4.705953 8.723692 12.422356 6.530446 7.787367 27 C 4.968845 8.019952 11.038849 4.835175 6.607364 28 C 6.079920 9.991678 13.521008 7.446024 8.792806 29 C 6.287152 9.380965 12.255658 6.006941 7.762823 30 C 6.759635 10.287515 13.446234 7.222129 8.782635 31 C 8.190718 11.680315 14.706798 8.450458 10.020715 32 H 2.775467 2.361897 6.079356 3.304361 4.075886 33 H 3.335172 3.903871 7.419374 2.568205 2.075247 34 H 3.345009 2.316628 6.387182 3.352671 2.059612 35 H 4.387741 4.968399 6.946078 2.533526 5.201979 36 H 4.787814 3.928100 5.468422 3.115238 5.151566 37 H 3.827768 4.632095 7.092932 3.849695 5.928579 38 H 5.213102 4.584039 6.351256 0.972456 2.489190 39 H 6.457829 4.491646 4.493391 2.328319 3.849157 40 H 6.948563 2.570483 2.608282 5.836133 5.084392 41 H 8.352191 5.191126 2.597541 4.752724 5.393336 42 H 5.821927 3.149630 5.825247 4.845630 2.128084 43 H 2.452565 6.815115 11.105008 6.151113 6.682497 44 H 8.044075 6.188523 6.756341 4.634261 3.130033 45 H 4.439707 8.714478 12.666761 7.041158 8.080125 46 H 4.897781 7.386214 10.110496 3.881245 5.889562 47 H 6.780732 10.858209 14.517655 8.492900 9.729358 48 H 7.108163 9.844336 12.366016 6.147234 8.023855 6 7 8 9 10 6 N 0.000000 7 N 5.129837 0.000000 8 N 6.979128 2.254852 0.000000 9 N 7.612381 10.695742 12.765344 0.000000 10 C 3.202971 2.981001 4.424010 10.333104 0.000000 11 C 2.491290 4.471484 5.864502 10.045714 1.558402 12 C 3.549792 2.430094 3.603318 10.350817 1.548989 13 C 4.651901 3.361853 4.203096 11.779309 1.536036 14 C 3.034376 5.406955 6.926074 10.127340 2.553754 15 C 1.297330 4.929596 6.487181 8.869376 2.546892 16 C 5.509298 4.204473 4.387978 12.884840 2.574380 17 C 5.475412 3.645467 4.511247 12.166813 2.548321 18 C 1.379249 6.026507 7.801402 6.864872 4.410791 19 C 6.842172 5.098858 4.858609 14.183318 3.864265 20 C 6.814935 4.635692 4.969221 13.523123 3.842576 21 C 6.047964 2.199929 1.323503 12.298137 3.533858 22 C 2.314100 6.502058 7.984022 7.766375 4.791465 23 C 7.380464 5.253548 5.111414 14.448961 4.328487 24 C 2.458086 6.737624 8.668050 5.389379 5.515280 25 C 6.440176 1.321899 1.355336 11.800466 4.085015 26 C 3.735957 7.973092 9.819399 4.831778 6.818205 27 C 2.840958 6.460297 8.564418 4.832479 5.545708 28 C 4.873694 8.819400 10.745484 3.509287 7.911232 29 C 4.223575 7.473674 9.607547 3.509908 6.839761 30 C 5.069438 8.597691 10.649799 2.595193 7.921479 31 C 6.470615 9.728456 11.796209 1.159968 9.242902 32 H 3.327890 4.961258 5.978554 10.939908 2.140846 33 H 2.962067 2.720167 4.199032 9.365095 2.164534 34 H 3.988926 3.304957 3.917116 10.994588 2.197698 35 H 2.807871 5.334175 7.110261 9.346103 2.829651 36 H 4.068368 5.512135 6.830565 11.090758 2.771193 37 H 3.275102 6.411624 7.883633 10.194325 3.500348 38 H 3.768782 1.993185 4.083163 9.650605 1.934900 39 H 5.246336 3.541903 4.828624 11.462973 2.713068 40 H 7.577772 5.921265 5.385470 15.026343 4.725860 41 H 7.554430 5.219716 5.571486 13.929292 4.711315 42 H 6.373599 3.227732 2.152703 12.894047 3.924791 43 H 3.356631 7.350145 8.731318 7.731075 5.807646 44 H 7.161695 2.101098 2.150310 11.999374 4.923989 45 H 4.091007 8.429984 10.129644 5.633763 7.125676 46 H 2.471773 5.645292 7.815965 5.650268 4.742772 47 H 5.836453 9.800470 11.667065 3.491822 8.899254 48 H 4.855985 7.558025 9.746251 3.492574 7.152617 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910755 3.075939 0.000000 15 C 1.507497 2.900034 3.870702 2.495206 0.000000 16 C 3.167464 3.088190 1.393862 3.839508 4.492052 17 C 3.566383 3.638971 1.394844 3.627504 4.912184 18 C 3.672707 4.410214 5.889783 4.293170 2.217647 19 C 4.448056 4.387810 2.448925 4.862399 5.831685 20 C 4.744001 4.798516 2.438489 4.688899 6.168093 21 C 4.829593 2.528447 3.456246 6.032839 5.413420 22 C 3.915481 4.550165 6.181602 4.770557 2.436343 23 C 5.075357 5.073686 2.792551 5.194203 6.529096 24 C 4.940782 5.521613 7.020520 5.352422 3.585841 25 C 5.612396 3.475026 4.082589 6.531212 6.171643 26 C 6.159981 6.701197 8.326044 6.588378 4.722535 27 C 5.225213 5.707844 7.007980 5.441348 4.126023 28 C 7.353713 7.814536 9.423610 7.673773 5.972428 29 C 6.586574 6.978025 8.276354 6.709193 5.510732 30 C 7.537882 7.935893 9.402872 7.727152 6.302620 31 C 8.918585 9.259427 10.704556 9.041141 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842386 1.091654 3.462398 4.183624 2.624196 34 H 2.746183 1.089004 2.863497 4.224626 3.071147 35 H 2.167379 4.190735 3.542101 1.090530 2.755186 36 H 2.171114 4.245628 2.704905 1.092567 3.447440 37 H 2.163717 4.705999 4.018382 1.092479 2.726327 38 H 3.224364 2.424013 2.714034 3.780126 3.754706 39 H 3.753451 3.880696 2.130288 3.631841 4.938095 40 H 5.161226 5.067865 3.424289 5.643457 6.474519 41 H 5.624882 5.706670 3.422490 5.391168 7.023703 42 H 4.987579 2.864245 3.752494 6.271995 5.568178 43 H 4.950375 5.420833 7.181152 5.813845 3.495997 44 H 6.467618 4.458132 4.880590 7.254558 7.021244 45 H 6.338691 6.919257 8.607019 6.861790 4.846123 46 H 4.581832 5.060520 6.146672 4.726425 3.725667 47 H 8.289203 8.740419 10.415003 8.629813 6.866149 48 H 7.053618 7.377440 8.512045 7.063568 6.143867 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630181 6.796356 0.000000 19 C 1.383853 2.783011 7.991915 0.000000 20 C 2.756148 1.390698 8.135189 2.424581 0.000000 21 C 3.510830 4.147706 6.837637 4.230622 4.780803 22 C 6.655105 7.280233 1.367515 8.010446 8.550309 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899989 7.769320 1.475714 9.253545 9.142173 25 C 4.683027 4.173657 7.310954 5.294655 4.836401 26 C 9.123629 9.133868 2.510062 10.488932 10.501124 27 C 8.072805 7.528461 2.483908 9.379350 8.906639 28 C 10.312735 10.122477 3.780505 11.670752 11.502620 29 C 9.391479 8.693910 3.763538 10.679818 10.060454 30 C 10.434123 9.927463 4.269715 11.758919 11.304755 31 C 11.781800 11.146808 5.704917 13.091587 12.513647 32 H 2.751938 3.850035 4.310124 3.981669 4.820205 33 H 4.138131 4.472483 3.618197 5.461287 5.724496 34 H 2.923809 4.160714 4.696633 4.203035 5.158422 35 H 4.565804 3.833871 4.109522 5.587747 4.990355 36 H 3.377846 3.005245 5.356386 4.164642 3.854474 37 H 4.558891 4.630781 4.321841 5.527156 5.584699 38 H 3.997511 2.873323 4.912460 5.045669 4.187591 39 H 3.350684 1.082981 6.586846 3.865954 2.145485 40 H 2.151598 3.865393 8.647066 1.082437 3.409886 41 H 3.839187 2.163316 8.901713 3.399786 1.083112 42 H 3.411940 4.634060 7.088815 4.058856 5.147612 43 H 7.572324 8.317314 2.212294 8.917389 9.574532 44 H 5.567510 4.712723 8.037195 6.062580 5.266660 45 H 9.261738 9.535063 2.740364 10.627620 10.875139 46 H 7.295625 6.557496 2.672965 8.560024 7.927333 47 H 11.252228 11.157562 4.654904 12.617893 12.535418 48 H 9.716702 8.764550 4.630725 10.951207 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793649 8.843799 0.000000 24 C 7.841164 2.537994 9.783006 0.000000 25 C 2.091132 7.715573 5.337630 8.014577 0.000000 26 C 8.966717 3.031828 11.090280 1.400497 9.217638 27 C 7.909757 3.763463 9.720927 1.400251 7.721322 28 C 9.996848 4.411923 12.188691 2.421671 10.036253 29 C 9.057244 4.946493 10.951199 2.421944 8.676184 30 C 10.038604 5.208146 12.127071 2.794187 9.791706 31 C 11.270429 6.619398 13.398735 4.229412 10.872052 32 H 4.832638 4.221262 4.845960 5.693920 5.970423 33 H 3.239201 3.841002 6.110764 4.615252 3.884416 34 H 2.644657 4.517354 5.147161 5.954880 4.136156 35 H 6.343099 4.880192 5.736281 4.917801 6.513320 36 H 6.020121 5.791847 4.338264 6.412936 6.495577 37 H 6.910570 4.657281 5.955998 5.393488 7.551900 38 H 3.705146 5.655960 5.087975 5.587606 3.185219 39 H 4.597586 7.261047 3.369264 7.389150 4.185285 40 H 4.720486 8.515670 2.161347 9.973203 6.024586 41 H 5.585791 9.420150 2.144185 9.811622 5.311016 42 H 1.080328 6.933968 4.875665 8.211523 3.150495 43 H 7.625567 1.079879 9.813998 2.942755 8.520090 44 H 3.135364 8.552944 5.900861 8.604978 1.080400 45 H 9.182624 2.744854 11.344056 2.162149 9.658319 46 H 7.220057 4.025248 8.806470 2.146489 6.912545 47 H 10.897028 5.075214 13.184312 3.404368 10.998791 48 H 9.324573 5.884782 11.092378 3.404938 8.705513 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385524 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804012 6.148830 8.073797 7.527294 8.390851 33 H 5.755570 4.825474 6.829827 6.063863 6.962725 34 H 7.021082 6.359858 8.228135 7.669803 8.514620 35 H 6.211738 4.761023 7.162925 5.941554 7.047766 36 H 7.669644 6.422021 8.738481 7.660612 8.735766 37 H 6.492806 5.654170 7.607122 6.900807 7.786296 38 H 6.947053 5.176184 7.788369 6.252251 7.487660 39 H 8.782176 6.970317 9.663044 8.043113 9.335718 40 H 11.150590 10.206564 12.381138 11.534283 12.557985 41 H 11.193357 9.448703 12.122118 10.523916 11.818885 42 H 9.268754 8.446188 10.381121 9.651333 10.555618 43 H 2.929744 4.299363 4.258227 5.300116 5.283172 44 H 9.811755 8.161212 10.523074 8.996937 10.151660 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797541 0.000000 33 H 8.277003 3.312132 0.000000 34 H 9.878863 2.593860 1.778320 0.000000 35 H 8.297111 3.058463 4.282401 4.730455 0.000000 36 H 10.023413 2.492837 4.743558 4.531046 1.775912 37 H 9.105206 2.474573 4.897825 4.856646 1.774433 38 H 8.654531 4.034883 2.571819 3.478968 3.480640 39 H 10.486108 4.305555 4.508535 4.617710 3.518781 40 H 13.917359 4.512088 6.141393 4.678339 6.463625 41 H 12.964234 5.796000 6.571741 6.158351 5.545953 42 H 11.835712 4.756176 3.632447 2.540778 6.741908 43 H 6.623142 5.156666 4.671500 5.291637 5.938293 44 H 11.136800 6.907491 4.774633 5.187815 7.120307 45 H 4.583692 6.828606 6.010732 7.074222 6.644206 46 H 4.597577 5.588897 4.280301 5.824845 3.959058 47 H 2.675653 8.947844 7.744597 9.086283 8.163129 48 H 2.675796 8.059317 6.514480 8.172868 6.186724 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815211 0.000000 39 H 3.149854 4.689389 2.394778 0.000000 40 H 4.973078 6.181362 6.023009 4.948314 0.000000 41 H 4.518735 6.285496 4.734754 2.494155 4.297952 42 H 6.246261 7.042853 4.522394 5.255296 4.317034 43 H 6.830494 5.623952 6.644445 8.318922 9.355306 44 H 7.183231 8.308086 3.709130 4.560094 6.823387 45 H 7.949847 6.655687 7.499276 9.293986 11.201527 46 H 5.630056 5.099214 4.217507 5.943342 9.439532 47 H 9.706604 8.493280 8.834704 10.723935 13.291035 48 H 7.930766 7.348318 6.307471 8.008326 11.862947 41 42 43 44 45 41 H 0.000000 42 H 6.043263 0.000000 43 H 10.463359 7.604931 0.000000 44 H 5.541764 4.166383 9.360444 0.000000 45 H 11.636932 9.362728 2.295572 10.334144 0.000000 46 H 8.425464 7.825726 4.765789 7.322414 4.294798 47 H 13.175191 11.234709 4.715161 11.495834 2.454998 48 H 10.459450 10.012273 6.316051 8.903045 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627298 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0256754584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9835554230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= -0.000002 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000003428 -0.000002253 2 9 0.000000336 -0.000002147 -0.000000345 3 9 -0.000000406 0.000001941 0.000000381 4 8 -0.000000366 0.000001519 0.000000453 5 7 0.000000595 -0.000000539 0.000003715 6 7 0.000000063 -0.000000544 -0.000001552 7 7 -0.000000066 0.000000597 0.000003958 8 7 0.000000361 -0.000000640 0.000005450 9 7 -0.000000344 0.000001859 -0.000000477 10 6 -0.000000062 0.000000102 0.000000217 11 6 -0.000000008 -0.000000155 -0.000001672 12 6 0.000000113 -0.000001465 0.000001250 13 6 -0.000000154 0.000000451 0.000000277 14 6 -0.000000258 0.000001088 -0.000002974 15 6 0.000000245 -0.000001185 -0.000001869 16 6 0.000000253 -0.000000713 -0.000000189 17 6 -0.000000468 0.000002503 0.000000555 18 6 0.000000261 -0.000001469 -0.000001715 19 6 -0.000000123 -0.000000131 -0.000000092 20 6 -0.000000424 0.000002774 0.000000606 21 6 0.000000097 -0.000001872 0.000003686 22 6 0.000000448 -0.000003053 -0.000002101 23 6 -0.000000138 0.000001502 0.000000495 24 6 0.000000036 -0.000000765 -0.000001543 25 6 -0.000000133 0.000000604 0.000005441 26 6 0.000000236 -0.000001786 -0.000002024 27 6 -0.000000202 0.000000937 -0.000000657 28 6 0.000000128 -0.000001014 -0.000001735 29 6 -0.000000274 0.000001549 -0.000000506 30 6 -0.000000081 0.000000565 -0.000000903 31 6 -0.000000183 0.000001407 -0.000000790 32 1 0.000000230 -0.000001355 -0.000002078 33 1 0.000000302 -0.000001501 0.000001471 34 1 0.000000497 -0.000002428 0.000001107 35 1 -0.000000404 0.000002110 -0.000002634 36 1 -0.000000355 0.000001691 -0.000002967 37 1 -0.000000195 0.000000662 -0.000004318 38 1 -0.000000163 0.000001757 0.000001955 39 1 -0.000000500 0.000003281 0.000000771 40 1 0.000000222 -0.000001142 -0.000000191 41 1 -0.000000683 0.000004082 0.000000901 42 1 0.000000582 -0.000002729 0.000003696 43 1 0.000000653 -0.000004200 -0.000002232 44 1 -0.000000148 0.000001570 0.000006401 45 1 0.000000471 -0.000002986 -0.000002522 46 1 -0.000000285 0.000001612 -0.000000421 47 1 0.000000264 -0.000001781 -0.000002063 48 1 -0.000000483 0.000002866 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001758 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 0.000000054 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.87D-11 DEPred=-3.70D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.52196509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14825998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84257 0.00000 0.00000 0.00001 0.00001 -2.84256 D6 -0.75686 -0.00000 0.00000 0.00001 0.00001 -0.75685 D7 1.35649 0.00000 0.00000 0.00001 0.00001 1.35650 D8 3.03737 -0.00000 0.00000 -0.00001 -0.00001 3.03736 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02817 0.00000 0.00000 -0.00001 -0.00001 -1.02818 D11 1.05801 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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 0.000015 0.000004 NO Predicted change in Energy=-1.766029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702609 2.596025 2 9 0 -3.549748 -0.996932 1.767320 3 9 0 -6.992063 -0.956248 -1.398054 4 8 0 -0.814857 0.235620 -1.266419 5 7 0 -2.118009 2.018918 0.700435 6 7 0 1.555449 -1.053178 0.250003 7 7 0 -1.848189 2.725564 -0.421901 8 7 0 -3.657572 3.572036 0.624032 9 7 0 8.632076 0.992219 -1.669907 10 6 0 -1.513920 -0.222730 -0.135137 11 6 0 -0.878886 -1.581454 0.288204 12 6 0 -1.366045 0.817226 1.003280 13 6 0 -2.998720 -0.432969 -0.467666 14 6 0 -0.818762 -2.562038 -0.887502 15 6 0 0.489170 -1.409246 0.897559 16 6 0 -3.943091 -0.804524 0.487823 17 6 0 -3.470888 -0.248757 -1.767171 18 6 0 2.658564 -0.984785 1.075103 19 6 0 -5.286274 -0.986593 0.208966 20 6 0 -4.810124 -0.420904 -2.100118 21 6 0 -3.202423 2.529623 1.300697 22 6 0 2.416979 -1.301254 2.383377 23 6 0 -5.695600 -0.786909 -1.100048 24 6 0 3.953523 -0.574081 0.498791 25 6 0 -2.798483 3.644453 -0.421749 26 6 0 5.151758 -0.726272 1.207635 27 6 0 3.989681 -0.017070 -0.785395 28 6 0 6.357023 -0.323073 0.655869 29 6 0 5.189587 0.387627 -1.348659 30 6 0 6.378892 0.237045 -0.626880 31 6 0 7.624977 0.654419 -1.203895 32 1 0 -1.530678 -1.998299 1.060813 33 1 0 -0.311729 1.081040 1.105881 34 1 0 -1.733456 0.429153 1.952141 35 1 0 -0.159694 -2.178689 -1.667200 36 1 0 -1.814745 -2.714469 -1.309977 37 1 0 -0.436459 -3.527446 -0.547884 38 1 0 -1.011861 1.182616 -1.366712 39 1 0 -2.757864 0.030852 -2.532850 40 1 0 -5.983278 -1.271829 0.986459 41 1 0 -5.164100 -0.275475 -3.113372 42 1 0 -3.611548 2.120395 2.212977 43 1 0 3.101836 -1.308120 3.218280 44 1 0 -2.866386 4.390523 -1.200231 45 1 0 5.152417 -1.174053 2.195132 46 1 0 3.063267 0.096591 -1.335619 47 1 0 7.280157 -0.445678 1.210646 48 1 0 5.209143 0.820577 -2.342326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600372 4.266425 6.292515 0.000000 5 N 5.073525 3.504778 6.083722 2.957511 0.000000 6 N 2.560130 5.326205 8.705484 3.094978 4.809882 7 N 5.960919 4.641655 6.400629 2.825031 1.353436 8 N 7.158779 4.711072 5.976037 4.773521 2.188211 9 N 9.348246 12.812809 15.747512 9.485768 11.056082 10 C 3.851183 2.891941 5.669485 1.406618 2.467405 11 C 2.834613 3.108529 6.372227 2.392219 3.829888 12 C 3.662967 2.939980 6.368963 2.406991 1.449562 13 C 5.014514 2.369989 4.133549 2.419561 2.855147 14 C 3.920986 4.117757 6.399130 2.823204 5.019437 15 C 1.745161 4.152029 7.838615 3.014775 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368673 17 C 6.250854 3.613671 3.610466 2.745883 3.614099 18 C 2.534431 6.246795 9.962526 4.363114 5.654932 19 C 6.542096 2.333259 2.343746 4.864580 4.394604 20 C 7.399408 4.108216 2.353794 4.133792 4.587299 21 C 5.942280 3.574208 5.813426 4.189630 1.340555 22 C 1.715644 6.006161 10.146345 5.111532 5.867022 23 C 7.497145 3.587561 1.341007 4.989479 4.890150 24 C 3.981742 7.621485 11.115301 5.148692 6.605134 25 C 7.097817 5.186413 6.301249 4.033408 2.089188 26 C 4.705953 8.723686 12.422354 6.530442 7.787350 27 C 4.968844 8.019942 11.038845 4.835165 6.607330 28 C 6.079921 9.991672 13.521006 7.446019 8.792785 29 C 6.287151 9.380955 12.255654 6.006931 7.762787 30 C 6.759635 10.287507 13.446230 7.222122 8.782606 31 C 8.190718 11.680306 14.706794 8.450450 10.020684 32 H 2.775466 2.361891 6.079360 3.304361 4.075888 33 H 3.335163 3.903875 7.419373 2.568205 2.075247 34 H 3.345004 2.316634 6.387182 3.352672 2.059612 35 H 4.387741 4.968395 6.946083 2.533526 5.201980 36 H 4.787814 3.928094 5.468429 3.115237 5.151571 37 H 3.827769 4.632089 7.092940 3.849695 5.928581 38 H 5.213094 4.584044 6.351263 0.972456 2.489189 39 H 6.457830 4.491646 4.493391 2.328316 3.849150 40 H 6.948560 2.570483 2.608283 5.836132 5.084401 41 H 8.352193 5.191126 2.597541 4.752722 5.393332 42 H 5.821927 3.149627 5.825217 4.845622 2.128084 43 H 2.452565 6.815108 11.105005 6.151109 6.682478 44 H 8.044066 6.188539 6.756353 4.634260 3.130033 45 H 4.439709 8.714475 12.666761 7.041156 8.080116 46 H 4.897779 7.386203 10.110491 3.881232 5.889522 47 H 6.780733 10.858204 14.517653 8.492895 9.729341 48 H 7.108162 9.844324 12.366010 6.147222 8.023813 6 7 8 9 10 6 N 0.000000 7 N 5.129825 0.000000 8 N 6.979118 2.254852 0.000000 9 N 7.612381 10.695698 12.765307 0.000000 10 C 3.202969 2.981007 4.424005 10.333096 0.000000 11 C 2.491290 4.471487 5.864498 10.045715 1.558402 12 C 3.549784 2.430094 3.603318 10.350796 1.548989 13 C 4.651899 3.361866 4.203089 11.779302 1.536036 14 C 3.034379 5.406962 6.926069 10.127351 2.553754 15 C 1.297330 4.929592 6.487176 8.869376 2.546890 16 C 5.509296 4.204490 4.387978 12.884833 2.574381 17 C 5.475414 3.645475 4.511226 12.166808 2.548320 18 C 1.379249 6.026486 7.801388 6.864873 4.410786 19 C 6.842171 5.098875 4.858606 14.183312 3.864266 20 C 6.814937 4.635701 4.969199 13.523119 3.842575 21 C 6.047956 2.199929 1.323503 12.298108 3.533851 22 C 2.314100 6.502038 7.984010 7.766374 4.791460 23 C 7.380465 5.253563 5.111400 14.448956 4.328487 24 C 2.458085 6.737595 8.668029 5.389379 5.515274 25 C 6.440165 1.321899 1.355336 11.800420 4.085015 26 C 3.735955 7.973068 9.819385 4.831778 6.818200 27 C 2.840960 6.460254 8.564382 4.832479 5.545697 28 C 4.873693 8.819369 10.745464 3.509287 7.911227 29 C 4.223577 7.473628 9.607507 3.509909 6.839751 30 C 5.069438 8.597651 10.649768 2.595193 7.921471 31 C 6.470616 9.728413 11.796173 1.159968 9.242893 32 H 3.327890 4.961263 5.978552 10.939909 2.140846 33 H 2.962055 2.720163 4.199036 9.365070 2.164533 34 H 3.988920 3.304957 3.917117 10.994568 2.197698 35 H 2.807874 5.334180 7.110255 9.346116 2.829651 36 H 4.068370 5.512146 6.830560 11.090769 2.771193 37 H 3.275107 6.411629 7.883629 10.194343 3.500348 38 H 3.768770 1.993188 4.083158 9.650580 1.934900 39 H 5.246339 3.541904 4.828598 11.462968 2.713067 40 H 7.577770 5.921283 5.385471 15.026336 4.725860 41 H 7.554433 5.219723 5.571459 13.929289 4.711314 42 H 6.373594 3.227732 2.152703 12.894026 3.924782 43 H 3.356631 7.350121 8.731302 7.731073 5.807640 44 H 7.161682 2.101098 2.150309 11.999321 4.923991 45 H 4.091004 8.429968 10.129641 5.633763 7.125674 46 H 2.471777 5.645243 7.815921 5.650268 4.742759 47 H 5.836452 9.800443 11.667050 3.491822 8.899249 48 H 4.855987 7.557972 9.746201 3.492574 7.152605 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167463 3.088193 1.393861 3.839506 4.492050 17 C 3.566388 3.638967 1.394844 3.627514 4.912187 18 C 3.672707 4.410201 5.889779 4.293174 2.217647 19 C 4.448057 4.387812 2.448925 4.862400 5.831685 20 C 4.744006 4.798513 2.438489 4.688908 6.168096 21 C 4.829588 2.528448 3.456234 6.032832 5.413416 22 C 3.915481 4.550153 6.181599 4.770561 2.436343 23 C 5.075360 5.073686 2.792551 5.194209 6.529098 24 C 4.940782 5.521597 7.020515 5.352428 3.585841 25 C 5.612396 3.475026 4.082594 6.531214 6.171638 26 C 6.159980 6.701186 8.326040 6.588380 4.722534 27 C 5.225214 5.707820 7.007972 5.441361 4.126023 28 C 7.353712 7.814522 9.423605 7.673777 5.972427 29 C 6.586575 6.978000 8.276346 6.709206 5.510732 30 C 7.537882 7.935873 9.402866 7.727161 6.302620 31 C 8.918586 9.259406 10.704549 9.041152 7.719751 32 H 1.093397 2.820921 2.634702 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183620 2.624188 34 H 2.746183 1.089004 2.863497 4.224626 3.071144 35 H 2.167379 4.190734 3.542103 1.090530 2.755187 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224363 2.424009 2.714039 3.780127 3.754699 39 H 3.753456 3.880691 2.130288 3.631854 4.938099 40 H 5.161225 5.067867 3.424289 5.643456 6.474517 41 H 5.624887 5.706666 3.422490 5.391180 7.023707 42 H 4.987572 2.864246 3.752475 6.271985 5.568176 43 H 4.950374 5.420819 7.181147 5.813850 3.495997 44 H 6.467620 4.458132 4.880598 7.254562 7.021239 45 H 6.338689 6.919252 8.607017 6.861787 4.846121 46 H 4.581835 5.060491 6.146663 4.726443 3.725668 47 H 8.289202 8.740408 10.414999 8.629815 6.866148 48 H 7.053620 7.377411 8.512036 7.063586 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630177 6.796355 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510825 4.147684 6.837626 4.230613 4.780780 22 C 6.655100 7.280232 1.367515 8.010442 8.550308 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899983 7.769317 1.475714 9.253540 9.142171 25 C 4.683039 4.173652 7.310935 5.294667 4.836398 26 C 9.123625 9.133866 2.510062 10.488929 10.501122 27 C 8.072797 7.528456 2.483908 9.379343 8.906635 28 C 10.312729 10.122474 3.780505 11.670748 11.502617 29 C 9.391470 8.693904 3.763538 10.679811 10.060449 30 C 10.434116 9.927459 4.269715 11.758913 11.304752 31 C 11.781792 11.146803 5.704917 13.091581 12.513643 32 H 2.751936 3.850040 4.310124 3.981670 4.820210 33 H 4.138133 4.472480 3.618179 5.461288 5.724493 34 H 2.923812 4.160711 4.696622 4.203037 5.158419 35 H 4.565802 3.833881 4.109526 5.587747 4.990364 36 H 3.377844 3.005258 5.356389 4.164644 3.854486 37 H 4.558889 4.630792 4.321849 5.527158 5.584710 38 H 3.997517 2.873328 4.912444 5.045676 4.187597 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411924 4.634031 7.088809 4.058834 5.147579 43 H 7.572318 8.317312 2.212293 8.917384 9.574530 44 H 5.567525 4.712723 8.037173 6.062596 5.266663 45 H 9.261735 9.535062 2.740363 10.627619 10.875138 46 H 7.295615 6.557490 2.672965 8.560016 7.927329 47 H 11.252224 11.157560 4.654904 12.617890 12.535417 48 H 9.716692 8.764543 4.630725 10.951199 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793631 8.843797 0.000000 24 C 7.841147 2.537994 9.783003 0.000000 25 C 2.091132 7.715555 5.337635 8.014549 0.000000 26 C 8.966708 3.031830 11.090277 1.400496 9.217617 27 C 7.909727 3.763461 9.720922 1.400251 7.721279 28 C 9.996834 4.411924 12.188688 2.421671 10.036225 29 C 9.057211 4.946491 10.951194 2.421943 8.676136 30 C 10.038579 5.208145 12.127066 2.794187 9.791666 31 C 11.270402 6.619397 13.398731 4.229412 10.872009 32 H 4.832634 4.221261 4.845963 5.693920 5.970425 33 H 3.239207 3.840985 6.110763 4.615230 3.884416 34 H 2.644658 4.517342 5.147160 5.954866 4.136157 35 H 6.343092 4.880196 5.736286 4.917808 6.513320 36 H 6.020114 5.791850 4.338271 6.412941 6.495582 37 H 6.910565 4.657288 5.956005 5.393499 7.551901 38 H 3.705140 5.655946 5.087981 5.587586 3.185218 39 H 4.597561 7.261047 3.369265 7.389148 4.185273 40 H 4.720482 8.515666 2.161347 9.973198 6.024600 41 H 5.585764 9.420150 2.144185 9.811622 5.311009 42 H 1.080328 6.933964 4.875636 8.211512 3.150494 43 H 7.625555 1.079879 9.813995 2.942755 8.520068 44 H 3.135364 8.552925 5.900872 8.604947 1.080400 45 H 9.182624 2.744857 11.344055 2.162149 9.658306 46 H 7.220019 4.025245 8.806464 2.146489 6.912495 47 H 10.897018 5.075215 13.184310 3.404368 10.998767 48 H 9.324532 5.884779 11.092371 3.404938 8.705456 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148831 8.073797 7.527295 8.390851 33 H 5.755555 4.825442 6.829809 6.063833 6.962701 34 H 7.021073 6.359836 8.228123 7.669781 8.514602 35 H 6.211740 4.761038 7.162929 5.941570 7.047776 36 H 7.669646 6.422033 8.738485 7.660625 8.735775 37 H 6.492811 5.654190 7.607130 6.900828 7.786312 38 H 6.947036 5.176156 7.788349 6.252223 7.487635 39 H 8.782175 6.970313 9.663041 8.043108 9.335714 40 H 11.150587 10.206557 12.381133 11.534275 12.557979 41 H 11.193357 9.448701 12.122117 10.523913 11.818883 42 H 9.268752 8.446163 10.381114 9.651307 10.555600 43 H 2.929747 4.299360 4.258228 5.300113 5.283171 44 H 9.811730 8.161165 10.523040 8.996884 10.151615 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276978 3.312129 0.000000 34 H 9.878845 2.593860 1.778320 0.000000 35 H 8.297123 3.058463 4.282397 4.730455 0.000000 36 H 10.023423 2.492837 4.743556 4.531047 1.775913 37 H 9.105223 2.474574 4.897820 4.856646 1.774433 38 H 8.654505 4.034882 2.571812 3.478965 3.480640 39 H 10.486103 4.305561 4.508529 4.617706 3.518794 40 H 13.917352 4.512087 6.141395 4.678341 6.463624 41 H 12.964231 5.796007 6.571738 6.158348 5.545964 42 H 11.835692 4.756168 3.632455 2.540780 6.741898 43 H 6.623141 5.156665 4.671482 5.291623 5.938298 44 H 11.136749 6.907495 4.774631 5.187816 7.120308 45 H 4.583693 6.828604 6.010724 7.074218 6.644202 46 H 4.597578 5.588898 4.280264 5.824819 3.959081 47 H 2.675653 8.947843 7.744583 9.086273 8.163131 48 H 2.675796 8.059319 6.514446 8.172842 6.186744 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149870 4.689403 2.394779 0.000000 40 H 4.973077 6.181361 6.023015 4.948314 0.000000 41 H 4.518751 6.285510 4.734759 2.494155 4.297952 42 H 6.246248 7.042844 4.522387 5.255268 4.317017 43 H 6.830497 5.623960 6.644428 8.318920 9.355300 44 H 7.183238 8.308089 3.709130 4.560086 6.823406 45 H 7.949844 6.655684 7.499263 9.293985 11.201525 46 H 5.630073 5.099241 4.217473 5.943337 9.439523 47 H 9.706606 8.493285 8.834686 10.723932 13.291031 48 H 7.930783 7.348344 6.307439 8.008319 11.862937 41 42 43 44 45 41 H 0.000000 42 H 6.043228 0.000000 43 H 10.463358 7.604925 0.000000 44 H 5.541763 4.166382 9.360419 0.000000 45 H 11.636932 9.362734 2.295581 10.334128 0.000000 46 H 8.425461 7.825693 4.765784 7.322361 4.294798 47 H 13.175190 11.234707 4.715163 11.495804 2.454998 48 H 10.459446 10.012238 6.316046 8.902981 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627299 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 3103.0265339591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844138909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000617 -0.000003401 -0.000002249 2 9 0.000000410 -0.000002238 -0.000000431 3 9 -0.000000301 0.000001921 0.000000429 4 8 -0.000000250 0.000001704 0.000000564 5 7 0.000000079 -0.000000748 0.000003047 6 7 0.000000054 -0.000000279 -0.000001693 7 7 0.000000048 0.000000505 0.000003973 8 7 0.000000104 -0.000000745 0.000005686 9 7 -0.000000322 0.000001882 -0.000000514 10 6 -0.000000058 0.000000244 0.000000221 11 6 0.000000040 -0.000000476 -0.000001740 12 6 0.000000127 -0.000001252 0.000001446 13 6 -0.000000019 0.000000697 0.000000241 14 6 -0.000000274 0.000001151 -0.000002968 15 6 0.000000081 -0.000001182 -0.000001713 16 6 0.000000037 -0.000000497 0.000000088 17 6 -0.000000426 0.000002256 0.000000425 18 6 0.000000271 -0.000001585 -0.000001670 19 6 -0.000000003 -0.000000204 -0.000000031 20 6 -0.000000465 0.000002800 0.000000659 21 6 0.000000415 -0.000001745 0.000004233 22 6 0.000000460 -0.000003100 -0.000002041 23 6 -0.000000238 0.000001526 0.000000319 24 6 0.000000149 -0.000000771 -0.000001445 25 6 0.000000230 0.000000383 0.000005227 26 6 0.000000254 -0.000001722 -0.000001916 27 6 -0.000000145 0.000000891 -0.000000785 28 6 0.000000142 -0.000001035 -0.000001677 29 6 -0.000000218 0.000001584 -0.000000561 30 6 -0.000000184 0.000000610 -0.000001014 31 6 -0.000000266 0.000001310 -0.000000697 32 1 0.000000157 -0.000001375 -0.000002094 33 1 0.000000278 -0.000001423 0.000001542 34 1 0.000000447 -0.000002495 0.000001062 35 1 -0.000000411 0.000002112 -0.000002649 36 1 -0.000000350 0.000001705 -0.000002973 37 1 -0.000000212 0.000000703 -0.000004298 38 1 -0.000000207 0.000001773 0.000001845 39 1 -0.000000596 0.000003274 0.000000778 40 1 0.000000199 -0.000001146 -0.000000206 41 1 -0.000000674 0.000004083 0.000000905 42 1 0.000000578 -0.000002739 0.000003610 43 1 0.000000677 -0.000004260 -0.000002260 44 1 -0.000000160 0.000001614 0.000006319 45 1 0.000000450 -0.000002951 -0.000002525 46 1 -0.000000300 0.000001593 -0.000000459 47 1 0.000000260 -0.000001752 -0.000002039 48 1 -0.000000485 0.000002799 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000053 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= -6.78D-11 DEPred=-1.77D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.60278402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 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 0.000012 0.000004 NO Predicted change in Energy=-5.841849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702603 2.596022 2 9 0 -3.549744 -0.996935 1.767318 3 9 0 -6.992061 -0.956264 -1.398054 4 8 0 -0.814859 0.235635 -1.266417 5 7 0 -2.118020 2.018922 0.700439 6 7 0 1.555452 -1.053169 0.250002 7 7 0 -1.848210 2.725564 -0.421902 8 7 0 -3.657589 3.572033 0.624042 9 7 0 8.632089 0.992190 -1.669909 10 6 0 -1.513921 -0.222720 -0.135137 11 6 0 -0.878884 -1.581444 0.288200 12 6 0 -1.366049 0.817233 1.003282 13 6 0 -2.998720 -0.432964 -0.467667 14 6 0 -0.818757 -2.562024 -0.887509 15 6 0 0.489172 -1.409236 0.897557 16 6 0 -3.943090 -0.804526 0.487822 17 6 0 -3.470890 -0.248753 -1.767172 18 6 0 2.658567 -0.984780 1.075103 19 6 0 -5.286272 -0.986602 0.208965 20 6 0 -4.810125 -0.420906 -2.100119 21 6 0 -3.202431 2.529625 1.300708 22 6 0 2.416980 -1.301250 2.383377 23 6 0 -5.695599 -0.786918 -1.100049 24 6 0 3.953527 -0.574081 0.498791 25 6 0 -2.798508 3.644449 -0.421746 26 6 0 5.151760 -0.726268 1.207640 27 6 0 3.989690 -0.017079 -0.785399 28 6 0 6.357028 -0.323077 0.655874 29 6 0 5.189598 0.387610 -1.348664 30 6 0 6.378901 0.237032 -0.626880 31 6 0 7.624988 0.654397 -1.203895 32 1 0 -1.530676 -1.998293 1.060808 33 1 0 -0.311734 1.081052 1.105881 34 1 0 -1.733457 0.429157 1.952143 35 1 0 -0.159688 -2.178672 -1.667205 36 1 0 -1.814740 -2.714456 -1.309984 37 1 0 -0.436453 -3.527433 -0.547893 38 1 0 -1.011866 1.182630 -1.366709 39 1 0 -2.757868 0.030860 -2.532851 40 1 0 -5.983274 -1.271844 0.986457 41 1 0 -5.164101 -0.275478 -3.113372 42 1 0 -3.611547 2.120397 2.212993 43 1 0 3.101837 -1.308121 3.218279 44 1 0 -2.866421 4.390516 -1.200230 45 1 0 5.152417 -1.174041 2.195140 46 1 0 3.063277 0.096579 -1.335626 47 1 0 7.280160 -0.445678 1.210654 48 1 0 5.209158 0.820552 -2.342334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600373 4.266424 6.292517 0.000000 5 N 5.073527 3.504776 6.083723 2.957510 0.000000 6 N 2.560130 5.326203 8.705484 3.094982 4.809888 7 N 5.960923 4.641648 6.400620 2.825026 1.353436 8 N 7.158780 4.711069 5.976040 4.773521 2.188210 9 N 9.348246 12.812815 15.747522 9.485779 11.056110 10 C 3.851183 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108526 6.372224 2.392219 3.829887 12 C 3.662968 2.939979 6.368965 2.406990 1.449562 13 C 5.014513 2.369989 4.133549 2.419562 2.855144 14 C 3.920986 4.117755 6.399125 2.823204 5.019435 15 C 1.745161 4.152026 7.838613 3.014776 4.311446 16 C 5.233939 1.352351 3.588283 3.734316 3.368671 17 C 6.250853 3.613670 3.610466 2.745885 3.614098 18 C 2.534430 6.246794 9.962526 4.363120 5.654943 19 C 6.542092 2.333259 2.343746 4.864581 4.394603 20 C 7.399406 4.108216 2.353794 4.133794 4.587299 21 C 5.942279 3.574209 5.813436 4.189633 1.340555 22 C 1.715644 6.006158 10.146343 5.111535 5.867030 23 C 7.497141 3.587561 1.341007 4.989480 4.890150 24 C 3.981741 7.621486 11.115304 5.148699 6.605150 25 C 7.097820 5.186406 6.301240 4.033405 2.089188 26 C 4.705952 8.723685 12.422356 6.530449 7.787363 27 C 4.968845 8.019947 11.038852 4.835176 6.607354 28 C 6.079920 9.991673 13.521010 7.446027 8.792802 29 C 6.287152 9.380961 12.255662 6.006943 7.762814 30 C 6.759635 10.287510 13.446237 7.222132 8.782629 31 C 8.190718 11.680310 14.706803 8.450461 10.020710 32 H 2.775466 2.361888 6.079354 3.304361 4.075887 33 H 3.335168 3.903875 7.419374 2.568203 2.075247 34 H 3.345002 2.316635 6.387185 3.352672 2.059612 35 H 4.387741 4.968393 6.946081 2.533526 5.201980 36 H 4.787814 3.928093 5.468423 3.115236 5.151567 37 H 3.827770 4.632085 7.092932 3.849695 5.928579 38 H 5.213096 4.584044 6.351266 0.972456 2.489189 39 H 6.457831 4.491646 4.493391 2.328319 3.849150 40 H 6.948555 2.570483 2.608283 5.836133 5.084401 41 H 8.352191 5.191126 2.597541 4.752725 5.393333 42 H 5.821923 3.149636 5.825236 4.845626 2.128084 43 H 2.452565 6.815105 11.105004 6.151113 6.682487 44 H 8.044071 6.188530 6.756338 4.634256 3.130033 45 H 4.439707 8.714471 12.666760 7.041161 8.080123 46 H 4.897781 7.386210 10.110500 3.881246 5.889551 47 H 6.780732 10.858204 14.517656 8.492903 9.729355 48 H 7.108163 9.844332 12.366021 6.147235 8.023845 6 7 8 9 10 6 N 0.000000 7 N 5.129834 0.000000 8 N 6.979125 2.254852 0.000000 9 N 7.612381 10.695737 12.765343 0.000000 10 C 3.202972 2.981001 4.424005 10.333105 0.000000 11 C 2.491290 4.471483 5.864496 10.045715 1.558402 12 C 3.549789 2.430094 3.603318 10.350813 1.548989 13 C 4.651902 3.361855 4.203087 11.779312 1.536036 14 C 3.034377 5.406954 6.926067 10.127344 2.553754 15 C 1.297330 4.929594 6.487177 8.869376 2.546891 16 C 5.509296 4.204480 4.387976 12.884841 2.574380 17 C 5.475417 3.645464 4.511227 12.166820 2.548321 18 C 1.379250 6.026501 7.801399 6.864873 4.410790 19 C 6.842171 5.098866 4.858606 14.183320 3.864265 20 C 6.814939 4.635691 4.969201 13.523130 3.842576 21 C 6.047961 2.199929 1.323503 12.298135 3.533853 22 C 2.314100 6.502051 7.984017 7.766375 4.791463 23 C 7.380465 5.253553 5.111402 14.448966 4.328487 24 C 2.458086 6.737617 8.668047 5.389379 5.515280 25 C 6.440173 1.321899 1.355337 11.800464 4.085010 26 C 3.735956 7.973089 9.819400 4.831778 6.818205 27 C 2.840959 6.460287 8.564410 4.832479 5.545707 28 C 4.873694 8.819396 10.745484 3.509287 7.911233 29 C 4.223576 7.473665 9.607541 3.509909 6.839761 30 C 5.069438 8.597684 10.649797 2.595193 7.921479 31 C 6.470616 9.728450 11.796207 1.159968 9.242903 32 H 3.327890 4.961258 5.978550 10.939908 2.140846 33 H 2.962062 2.720165 4.199035 9.365089 2.164533 34 H 3.988922 3.304957 3.917117 10.994581 2.197698 35 H 2.807872 5.334175 7.110255 9.346108 2.829651 36 H 4.068369 5.512135 6.830556 11.090762 2.771192 37 H 3.275104 6.411623 7.883627 10.194330 3.500348 38 H 3.768776 1.993183 4.083159 9.650600 1.934901 39 H 5.246343 3.541895 4.828600 11.462982 2.713068 40 H 7.577769 5.921275 5.385472 15.026343 4.725859 41 H 7.554435 5.219713 5.571463 13.929302 4.711315 42 H 6.373597 3.227732 2.152703 12.894046 3.924786 43 H 3.356631 7.350136 8.731311 7.731074 5.807643 44 H 7.161692 2.101098 2.150310 11.999373 4.923985 45 H 4.091006 8.429983 10.129648 5.633763 7.125677 46 H 2.471775 5.645279 7.815953 5.650268 4.742771 47 H 5.836452 9.800467 11.667068 3.491822 8.899255 48 H 4.855986 7.558014 9.746242 3.492574 7.152617 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839504 4.492048 17 C 3.566387 3.638969 1.394844 3.627511 4.912187 18 C 3.672707 4.410209 5.889782 4.293172 2.217647 19 C 4.448054 4.387813 2.448925 4.862396 5.831683 20 C 4.744004 4.798514 2.438489 4.688904 6.168095 21 C 4.829589 2.528447 3.456238 6.032833 5.413416 22 C 3.915481 4.550158 6.181600 4.770559 2.436343 23 C 5.075357 5.073687 2.792551 5.194204 6.529096 24 C 4.940782 5.521608 7.020520 5.352424 3.585841 25 C 5.612392 3.475025 4.082584 6.531207 6.171639 26 C 6.159981 6.701194 8.326045 6.588378 4.722534 27 C 5.225214 5.707837 7.007981 5.441354 4.126023 28 C 7.353713 7.814532 9.423611 7.673774 5.972427 29 C 6.586576 6.978018 8.276356 6.709198 5.510733 30 C 7.537883 7.935888 9.402874 7.727155 6.302620 31 C 8.918586 9.259422 10.704558 9.041145 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110313 33 H 2.842384 1.091653 3.462397 4.183621 2.624192 34 H 2.746183 1.089004 2.863499 4.224626 3.071143 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224363 2.424009 2.714040 3.780127 3.754701 39 H 3.753456 3.880693 2.130288 3.631852 4.938100 40 H 5.161222 5.067868 3.424289 5.643452 6.474514 41 H 5.624885 5.706668 3.422490 5.391176 7.023707 42 H 4.987575 2.864245 3.752486 6.271990 5.568175 43 H 4.950374 5.420825 7.181149 5.813848 3.495997 44 H 6.467614 4.458131 4.880585 7.254553 7.021241 45 H 6.338689 6.919256 8.607019 6.861788 4.846122 46 H 4.581835 5.060511 6.146673 4.726433 3.725668 47 H 8.289203 8.740417 10.415004 8.629813 6.866149 48 H 7.053620 7.377432 8.512047 7.063576 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630178 6.796359 0.000000 19 C 1.383853 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510829 4.147691 6.837633 4.230620 4.780788 22 C 6.655099 7.280234 1.367515 8.010440 8.550308 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899986 7.769324 1.475714 9.253543 9.142177 25 C 4.683029 4.173643 7.310950 5.294658 4.836388 26 C 9.123627 9.133872 2.510062 10.488929 10.501127 27 C 8.072803 7.528466 2.483908 9.379349 8.906644 28 C 10.312733 10.122481 3.780505 11.670750 11.502624 29 C 9.391478 8.693915 3.763538 10.679818 10.060460 30 C 10.434122 9.927469 4.269715 11.758919 11.304761 31 C 11.781799 11.146814 5.704917 13.091588 12.513654 32 H 2.751933 3.850037 4.310123 3.981665 4.820206 33 H 4.138133 4.472480 3.618190 5.461289 5.724494 34 H 2.923814 4.160714 4.696625 4.203039 5.158422 35 H 4.565801 3.833880 4.109524 5.587746 4.990362 36 H 3.377842 3.005253 5.356387 4.164639 3.854480 37 H 4.558885 4.630788 4.321845 5.527151 5.584704 38 H 3.997517 2.873330 4.912453 5.045677 4.187599 39 H 3.350684 1.082981 6.586852 3.865954 2.145485 40 H 2.151598 3.865393 8.647061 1.082437 3.409886 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411937 4.634045 7.088812 4.058851 5.147596 43 H 7.572318 8.317314 2.212294 8.917382 9.574531 44 H 5.567513 4.712709 8.037191 6.062582 5.266647 45 H 9.261734 9.535066 2.740363 10.627617 10.875141 46 H 7.295624 6.557501 2.672965 8.560024 7.927339 47 H 11.252226 11.157567 4.654904 12.617891 12.535423 48 H 9.716702 8.764556 4.630725 10.951209 10.098808 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793639 8.843796 0.000000 24 C 7.841160 2.537994 9.783007 0.000000 25 C 2.091132 7.715567 5.337626 8.014572 0.000000 26 C 8.966717 3.031829 11.090280 1.400497 9.217638 27 C 7.909750 3.763462 9.720930 1.400251 7.721313 28 C 9.996847 4.411923 12.188692 2.421671 10.036253 29 C 9.057237 4.946492 10.951203 2.421944 8.676176 30 C 10.038600 5.208145 12.127074 2.794187 9.791702 31 C 11.270426 6.619398 13.398739 4.229412 10.872049 32 H 4.832634 4.221261 4.845958 5.693920 5.970419 33 H 3.239204 3.840995 6.110764 4.615244 3.884417 34 H 2.644658 4.517344 5.147163 5.954872 4.136156 35 H 6.343094 4.880194 5.736284 4.917804 6.513316 36 H 6.020115 5.791849 4.338265 6.412938 6.495571 37 H 6.910565 4.657286 5.955998 5.393493 7.551895 38 H 3.705143 5.655952 5.087984 5.587599 3.185216 39 H 4.597568 7.261051 3.369264 7.389156 4.185265 40 H 4.720488 8.515663 2.161347 9.973200 6.024592 41 H 5.585773 9.420151 2.144185 9.811628 5.310999 42 H 1.080328 6.933963 4.875654 8.211520 3.150495 43 H 7.625559 1.079879 9.813994 2.942755 8.520083 44 H 3.135364 8.552938 5.900857 8.604974 1.080400 45 H 9.182626 2.744855 11.344055 2.162149 9.658321 46 H 7.220046 4.025246 8.806474 2.146489 6.912532 47 H 10.897029 5.075214 13.184313 3.404368 10.998792 48 H 9.324565 5.884781 11.092383 3.404938 8.705503 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148831 8.073796 7.527295 8.390851 33 H 5.755566 4.825462 6.829822 6.063853 6.962718 34 H 7.021076 6.359848 8.228129 7.669794 8.514613 35 H 6.211739 4.761030 7.162926 5.941560 7.047769 36 H 7.669644 6.422027 8.738482 7.660617 8.735769 37 H 6.492807 5.654178 7.607124 6.900815 7.786301 38 H 6.947047 5.176175 7.788363 6.252243 7.487653 39 H 8.782183 6.970325 9.663051 8.043121 9.335726 40 H 11.150586 10.206562 12.381134 11.534282 12.557983 41 H 11.193363 9.448710 12.122124 10.523924 11.818893 42 H 9.268754 8.446181 10.381121 9.651327 10.555615 43 H 2.929746 4.299361 4.258227 5.300115 5.283171 44 H 9.811756 8.161203 10.523074 8.996929 10.151657 45 H 1.084277 3.402074 2.131799 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797542 0.000000 33 H 8.276996 3.312132 0.000000 34 H 9.878856 2.593861 1.778320 0.000000 35 H 8.297115 3.058463 4.282397 4.730455 0.000000 36 H 10.023417 2.492837 4.743555 4.531047 1.775912 37 H 9.105211 2.474573 4.897822 4.856646 1.774433 38 H 8.654524 4.034882 2.571810 3.478965 3.480640 39 H 10.486116 4.305559 4.508530 4.617708 3.518794 40 H 13.917358 4.512082 6.141396 4.678344 6.463622 41 H 12.964243 5.796003 6.571738 6.158351 5.545963 42 H 11.835709 4.756172 3.632451 2.540779 6.741904 43 H 6.623141 5.156665 4.671493 5.291625 5.938296 44 H 11.136797 6.907488 4.774633 5.187815 7.120302 45 H 4.583692 6.828604 6.010731 7.074217 6.644204 46 H 4.597577 5.588899 4.280286 5.824835 3.959068 47 H 2.675653 8.947843 7.744595 9.086277 8.163129 48 H 2.675796 8.059319 6.514468 8.172859 6.186732 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815211 0.000000 39 H 3.149865 4.689400 2.394782 0.000000 40 H 4.973073 6.181354 6.023017 4.948314 0.000000 41 H 4.518744 6.285504 4.734762 2.494155 4.297952 42 H 6.246254 7.042848 4.522391 5.255280 4.317034 43 H 6.830496 5.623957 6.644435 8.318924 9.355297 44 H 7.183224 8.308081 3.709126 4.560073 6.823394 45 H 7.949845 6.655685 7.499270 9.293992 11.201522 46 H 5.630064 5.099225 4.217496 5.943349 9.439531 47 H 9.706604 8.493280 8.834698 10.723942 13.291031 48 H 7.930773 7.348327 6.307463 8.008334 11.862947 41 42 43 44 45 41 H 0.000000 42 H 6.043245 0.000000 43 H 10.463360 7.604924 0.000000 44 H 5.541746 4.166383 9.360437 0.000000 45 H 11.636936 9.362730 2.295576 10.334147 0.000000 46 H 8.425472 7.825716 4.765787 7.322401 4.294798 47 H 13.175197 11.234710 4.715162 11.495836 2.454998 48 H 10.459460 10.012265 6.316049 8.903034 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627298 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0261062198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9839861599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3274 2854. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000452 -0.000003307 -0.000002227 2 9 0.000000332 -0.000002184 -0.000000364 3 9 -0.000000362 0.000001977 0.000000415 4 8 -0.000000337 0.000001424 0.000000557 5 7 0.000000334 -0.000000959 0.000003397 6 7 -0.000000027 -0.000000542 -0.000001480 7 7 -0.000000104 0.000000573 0.000004093 8 7 0.000000264 -0.000000778 0.000005314 9 7 -0.000000337 0.000001955 -0.000000504 10 6 -0.000000027 0.000000148 0.000000188 11 6 0.000000043 -0.000000341 -0.000001651 12 6 0.000000278 -0.000001292 0.000001380 13 6 -0.000000135 0.000000569 0.000000172 14 6 -0.000000229 0.000001121 -0.000003002 15 6 0.000000243 -0.000001270 -0.000001925 16 6 0.000000188 -0.000000567 -0.000000165 17 6 -0.000000343 0.000002322 0.000000648 18 6 0.000000217 -0.000001336 -0.000001771 19 6 0.000000031 -0.000000126 0.000000038 20 6 -0.000000423 0.000002773 0.000000592 21 6 0.000000293 -0.000001585 0.000003795 22 6 0.000000525 -0.000003210 -0.000002103 23 6 -0.000000272 0.000001510 0.000000417 24 6 0.000000083 -0.000000794 -0.000001525 25 6 -0.000000068 0.000000851 0.000005575 26 6 0.000000263 -0.000001737 -0.000001982 27 6 -0.000000167 0.000000876 -0.000000780 28 6 0.000000143 -0.000001055 -0.000001749 29 6 -0.000000273 0.000001599 -0.000000460 30 6 -0.000000060 0.000000652 -0.000000979 31 6 -0.000000299 0.000001248 -0.000000684 32 1 0.000000233 -0.000001349 -0.000002108 33 1 0.000000307 -0.000001480 0.000001606 34 1 0.000000436 -0.000002459 0.000001006 35 1 -0.000000422 0.000002092 -0.000002631 36 1 -0.000000344 0.000001686 -0.000002966 37 1 -0.000000198 0.000000664 -0.000004318 38 1 -0.000000320 0.000001774 0.000001850 39 1 -0.000000472 0.000003303 0.000000758 40 1 0.000000183 -0.000001125 -0.000000194 41 1 -0.000000697 0.000004096 0.000000882 42 1 0.000000531 -0.000002799 0.000003628 43 1 0.000000700 -0.000004205 -0.000002216 44 1 -0.000000116 0.000001573 0.000006417 45 1 0.000000465 -0.000003025 -0.000002514 46 1 -0.000000276 0.000001631 -0.000000406 47 1 0.000000258 -0.000001788 -0.000002061 48 1 -0.000000494 0.000002894 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001757 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 0.000000086 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= 7.69D-11 DEPred=-5.84D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.80867192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 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0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00001 -0.00001 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.771520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702629 2.596027 2 9 0 -3.549752 -0.996918 1.767327 3 9 0 -6.992069 -0.956219 -1.398044 4 8 0 -0.814855 0.235593 -1.266424 5 7 0 -2.117986 2.018912 0.700424 6 7 0 1.555443 -1.053196 0.250004 7 7 0 -1.848149 2.725558 -0.421909 8 7 0 -3.657534 3.572044 0.624010 9 7 0 8.632049 0.992283 -1.669897 10 6 0 -1.513918 -0.222746 -0.135137 11 6 0 -0.878892 -1.581472 0.288209 12 6 0 -1.366034 0.817214 1.003274 13 6 0 -2.998720 -0.432976 -0.467664 14 6 0 -0.818773 -2.562061 -0.887494 15 6 0 0.489166 -1.409267 0.897561 16 6 0 -3.943094 -0.804515 0.487828 17 6 0 -3.470887 -0.248769 -1.767170 18 6 0 2.658559 -0.984799 1.075103 19 6 0 -5.286279 -0.986571 0.208974 20 6 0 -4.810125 -0.420904 -2.100115 21 6 0 -3.202401 2.529626 1.300676 22 6 0 2.416977 -1.301270 2.383377 23 6 0 -5.695604 -0.786893 -1.100041 24 6 0 3.953514 -0.574083 0.498790 25 6 0 -2.798434 3.644457 -0.421763 26 6 0 5.151753 -0.726284 1.207626 27 6 0 3.989664 -0.017047 -0.785385 28 6 0 6.357013 -0.323070 0.655862 29 6 0 5.189566 0.387666 -1.348647 30 6 0 6.378875 0.237075 -0.626876 31 6 0 7.624955 0.654466 -1.203887 32 1 0 -1.530685 -1.998311 1.060821 33 1 0 -0.311716 1.081018 1.105876 34 1 0 -1.733451 0.429148 1.952136 35 1 0 -0.159703 -2.178718 -1.667193 36 1 0 -1.814757 -2.714489 -1.309967 37 1 0 -0.436474 -3.527470 -0.547872 38 1 0 -1.011849 1.182591 -1.366720 39 1 0 -2.757860 0.030828 -2.532851 40 1 0 -5.983286 -1.271794 0.986470 41 1 0 -5.164100 -0.275479 -3.113370 42 1 0 -3.611539 2.120399 2.212952 43 1 0 3.101835 -1.308132 3.218278 44 1 0 -2.866323 4.390530 -1.200243 45 1 0 5.152418 -1.174085 2.195114 46 1 0 3.063246 0.096622 -1.335602 47 1 0 7.280151 -0.445681 1.210633 48 1 0 5.209116 0.820636 -2.342305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447552 0.000000 3 F 8.754647 4.676620 0.000000 4 O 4.600373 4.266426 6.292513 0.000000 5 N 5.073526 3.504777 6.083721 2.957510 0.000000 6 N 2.560130 5.326205 8.705483 3.094970 4.809866 7 N 5.960917 4.641662 6.400643 2.825036 1.353436 8 N 7.158783 4.711072 5.976035 4.773517 2.188211 9 N 9.348245 12.812795 15.747496 9.485746 11.056023 10 C 3.851184 2.891942 5.669484 1.406618 2.467406 11 C 2.834614 3.108535 6.372231 2.392218 3.829888 12 C 3.662969 2.939978 6.368961 2.406992 1.449562 13 C 5.014516 2.369990 4.133549 2.419559 2.855149 14 C 3.920985 4.117765 6.399138 2.823202 5.019437 15 C 1.745161 4.152034 7.838618 3.014774 4.311440 16 C 5.233947 1.352351 3.588283 3.734315 3.368673 17 C 6.250855 3.613671 3.610466 2.745880 3.614102 18 C 2.534431 6.246794 9.962524 4.363107 5.654913 19 C 6.542102 2.333259 2.343746 4.864578 4.394603 20 C 7.399410 4.108216 2.353794 4.133789 4.587301 21 C 5.942285 3.574202 5.813414 4.189626 1.340555 22 C 1.715645 6.006163 10.146346 5.111529 5.867012 23 C 7.497149 3.587561 1.341007 4.989476 4.890150 24 C 3.981741 7.621481 11.115295 5.148679 6.605103 25 C 7.097816 5.186420 6.301263 4.033410 2.089188 26 C 4.705954 8.723686 12.422351 6.530431 7.787327 27 C 4.968842 8.019930 11.038834 4.835144 6.607279 28 C 6.079921 9.991668 13.520999 7.446004 8.792752 29 C 6.287150 9.380940 12.255639 6.006909 7.762729 30 C 6.759634 10.287496 13.446218 7.222103 8.782557 31 C 8.190717 11.680293 14.706780 8.450429 10.020629 32 H 2.775466 2.361900 6.079366 3.304361 4.075891 33 H 3.335159 3.903871 7.419372 2.568209 2.075247 34 H 3.345010 2.316628 6.387176 3.352672 2.059612 35 H 4.387739 4.968401 6.946090 2.533523 5.201979 36 H 4.787814 3.928104 5.468440 3.115235 5.151573 37 H 3.827768 4.632099 7.092951 3.849693 5.928582 38 H 5.213094 4.584044 6.351261 0.972456 2.489188 39 H 6.457829 4.491646 4.493392 2.328312 3.849154 40 H 6.948568 2.570483 2.608283 5.836131 5.084399 41 H 8.352194 5.191126 2.597541 4.752719 5.393335 42 H 5.821936 3.149613 5.825191 4.845615 2.128084 43 H 2.452566 6.815110 11.105007 6.151105 6.682466 44 H 8.044064 6.188549 6.756377 4.634264 3.130034 45 H 4.439711 8.714479 12.666760 7.041149 8.080106 46 H 4.897776 7.386186 10.110477 3.881207 5.889463 47 H 6.780734 10.858202 14.517648 8.492883 9.729312 48 H 7.108160 9.844305 12.365992 6.147196 8.023745 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612382 10.695620 12.765228 0.000000 10 C 3.202961 2.981014 4.424005 10.333075 0.000000 11 C 2.491290 4.471492 5.864499 10.045715 1.558402 12 C 3.549772 2.430095 3.603319 10.350757 1.548989 13 C 4.651895 3.361881 4.203091 11.779283 1.536036 14 C 3.034383 5.406968 6.926070 10.127367 2.553754 15 C 1.297330 4.929586 6.487173 8.869376 2.546889 16 C 5.509294 4.204501 4.387979 12.884817 2.574381 17 C 5.475408 3.645494 4.511229 12.166788 2.548320 18 C 1.379249 6.026459 7.801367 6.864872 4.410779 19 C 6.842170 5.098887 4.858604 14.183296 3.864266 20 C 6.814933 4.635720 4.969201 13.523100 3.842575 21 C 6.047942 2.199929 1.323503 12.298047 3.533848 22 C 2.314100 6.502020 7.983999 7.766373 4.791457 23 C 7.380463 5.253578 5.111400 14.448939 4.328487 24 C 2.458085 6.737552 8.667992 5.389379 5.515262 25 C 6.440144 1.321899 1.355336 11.800332 4.085021 26 C 3.735954 7.973031 9.819357 4.831778 6.818191 27 C 2.840962 6.460190 8.564321 4.832479 5.545678 28 C 4.873693 8.819321 10.745422 3.509288 7.911214 29 C 4.223578 7.473555 9.607435 3.509908 6.839730 30 C 5.069438 8.597586 10.649706 2.595193 7.921453 31 C 6.470616 9.728341 11.796102 1.159968 9.242874 32 H 3.327890 4.961271 5.978557 10.939910 2.140847 33 H 2.962038 2.720159 4.199036 9.365027 2.164534 34 H 3.988913 3.304957 3.917117 10.994537 2.197697 35 H 2.807877 5.334183 7.110253 9.346131 2.829650 36 H 4.068373 5.512157 6.830563 11.090783 2.771194 37 H 3.275115 6.411634 7.883631 10.194372 3.500348 38 H 3.768757 1.993192 4.083153 9.650540 1.934901 39 H 5.246330 3.541924 4.828602 11.462946 2.713065 40 H 7.577770 5.921293 5.385468 15.026322 4.725860 41 H 7.554428 5.219743 5.571461 13.929270 4.711313 42 H 6.373584 3.227732 2.152702 12.893976 3.924775 43 H 3.356631 7.350100 8.731290 7.731070 5.807636 44 H 7.161661 2.101098 2.150309 11.999218 4.923999 45 H 4.091001 8.429945 10.129628 5.633764 7.125669 46 H 2.471780 5.645170 7.815851 5.650268 4.742736 47 H 5.836450 9.800399 11.667013 3.491822 8.899239 48 H 4.855989 7.557886 9.746114 3.492574 7.152581 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526670 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167467 3.088191 1.393861 3.839513 4.492053 17 C 3.566388 3.638968 1.394844 3.627514 4.912185 18 C 3.672707 4.410188 5.889774 4.293178 2.217647 19 C 4.448062 4.387810 2.448925 4.862409 5.831689 20 C 4.744007 4.798512 2.438489 4.688911 6.168095 21 C 4.829587 2.528448 3.456229 6.032830 5.413413 22 C 3.915481 4.550146 6.181597 4.770562 2.436343 23 C 5.075363 5.073684 2.792551 5.194216 6.529100 24 C 4.940781 5.521576 7.020505 5.352435 3.585841 25 C 5.612401 3.475026 4.082607 6.531220 6.171633 26 C 6.159979 6.701171 8.326033 6.588382 4.722533 27 C 5.225214 5.707783 7.007956 5.441377 4.126023 28 C 7.353711 7.814500 9.423595 7.673783 5.972426 29 C 6.586575 6.977961 8.276328 6.709224 5.510733 30 C 7.537882 7.935840 9.402850 7.727174 6.302620 31 C 8.918586 9.259370 10.704532 9.041166 7.719751 32 H 1.093397 2.820922 2.634704 2.149549 2.110314 33 H 2.842380 1.091654 3.462398 4.183618 2.624181 34 H 2.746183 1.089004 2.863494 4.224626 3.071144 35 H 2.167379 4.190732 3.542104 1.090530 2.755186 36 H 2.171114 4.245629 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018387 1.092479 2.726329 38 H 3.224362 2.424009 2.714040 3.780126 3.754696 39 H 3.753453 3.880691 2.130287 3.631850 4.938095 40 H 5.161231 5.067864 3.424289 5.643467 6.474522 41 H 5.624888 5.706666 3.422489 5.391182 7.023706 42 H 4.987569 2.864246 3.752462 6.271980 5.568175 43 H 4.950375 5.420811 7.181145 5.813852 3.495998 44 H 6.467626 4.458132 4.880616 7.254571 7.021234 45 H 6.338687 6.919246 8.607013 6.861783 4.846120 46 H 4.581835 5.060447 6.146643 4.726465 3.725669 47 H 8.289201 8.740390 10.414990 8.629818 6.866148 48 H 7.053620 7.377364 8.512014 7.063608 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796349 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135184 2.424581 0.000000 21 C 3.510817 4.147679 6.837610 4.230603 4.780772 22 C 6.655101 7.280229 1.367515 8.010444 8.550306 23 C 2.364938 2.384115 8.634955 1.385979 1.384980 24 C 7.899977 7.769307 1.475714 9.253535 9.142162 25 C 4.683049 4.173670 7.310909 5.294679 4.836417 26 C 9.123621 9.133857 2.510062 10.488926 10.501115 27 C 8.072783 7.528440 2.483908 9.379331 8.906620 28 C 10.312722 10.122462 3.780505 11.670742 11.502607 29 C 9.391454 8.693886 3.763538 10.679796 10.060432 30 C 10.434103 9.927442 4.269714 11.758902 11.304737 31 C 11.781777 11.146785 5.704917 13.091568 12.513626 32 H 2.751943 3.850041 4.310124 3.981677 4.820213 33 H 4.138131 4.472482 3.618159 5.461286 5.724494 34 H 2.923806 4.160708 4.696614 4.203030 5.158415 35 H 4.565808 3.833880 4.109529 5.587755 4.990366 36 H 3.377853 3.005259 5.356392 4.164655 3.854490 37 H 4.558898 4.630792 4.321857 5.527169 5.584714 38 H 3.997516 2.873328 4.912430 5.045674 4.187596 39 H 3.350683 1.082981 6.586837 3.865955 2.145486 40 H 2.151598 3.865393 8.647063 1.082437 3.409887 41 H 3.839187 2.163316 8.901709 3.399786 1.083112 42 H 3.411905 4.634017 7.088799 4.058811 5.147560 43 H 7.572319 8.317309 2.212293 8.917386 9.574528 44 H 5.567541 4.712748 8.037143 6.062615 5.266691 45 H 9.261736 9.535056 2.740363 10.627620 10.875133 46 H 7.295598 6.557472 2.672965 8.560000 7.927313 47 H 11.252219 11.157549 4.654904 12.617886 12.535407 48 H 9.716672 8.764522 4.630725 10.951180 10.098775 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841119 2.537994 9.782997 0.000000 25 C 2.091132 7.715538 5.337651 8.014505 0.000000 26 C 8.966688 3.031831 11.090273 1.400496 9.217579 27 C 7.909677 3.763459 9.720909 1.400251 7.721211 28 C 9.996803 4.411924 12.188680 2.421671 10.036173 29 C 9.057153 4.946489 10.951179 2.421943 8.676056 30 C 10.038531 5.208144 12.127054 2.794187 9.791594 31 C 11.270346 6.619396 13.398716 4.229412 10.871927 32 H 4.832636 4.221262 4.845968 5.693921 5.970433 33 H 3.239209 3.840972 6.110762 4.615202 3.884414 34 H 2.644659 4.517341 5.147154 5.954851 4.136157 35 H 6.343088 4.880196 5.736292 4.917814 6.513322 36 H 6.020113 5.791852 4.338280 6.412947 6.495593 37 H 6.910564 4.657292 5.956014 5.393514 7.551907 38 H 3.705135 5.655938 5.087980 5.587563 3.185218 39 H 4.597558 7.261041 3.369265 7.389134 4.185291 40 H 4.720470 8.515669 2.161347 9.973195 6.024610 41 H 5.585756 9.420148 2.144185 9.811613 5.311028 42 H 1.080328 6.933964 4.875612 8.211492 3.150494 43 H 7.625548 1.079879 9.813996 2.942754 8.520048 44 H 3.135364 8.552904 5.900896 8.604898 1.080400 45 H 9.182619 2.744860 11.344053 2.162149 9.658284 46 H 7.219959 4.025242 8.806449 2.146489 6.912419 47 H 10.896993 5.075217 13.184303 3.404368 10.998719 48 H 9.324461 5.884777 11.092352 3.404938 8.705360 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804012 6.148832 8.073798 7.527296 8.390852 33 H 5.755535 4.825400 6.829782 6.063788 6.962663 34 H 7.021065 6.359808 8.228109 7.669749 8.514577 35 H 6.211740 4.761056 7.162933 5.941588 7.047788 36 H 7.669648 6.422046 8.738490 7.660640 8.735785 37 H 6.492819 5.654218 7.607143 6.900859 7.786335 38 H 6.947018 5.176120 7.788324 6.252182 7.487601 39 H 8.782162 6.970295 9.663026 8.043088 9.335695 40 H 11.150586 10.206546 12.381129 11.534261 12.557969 41 H 11.193348 9.448687 12.122105 10.523897 11.818867 42 H 9.268741 8.446122 10.381094 9.651259 10.555562 43 H 2.929749 4.299356 4.258228 5.300109 5.283168 44 H 9.811684 8.161090 10.522979 8.996793 10.151533 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276937 3.312127 0.000000 34 H 9.878816 2.593861 1.778320 0.000000 35 H 8.297137 3.058463 4.282395 4.730454 0.000000 36 H 10.023436 2.492838 4.743555 4.531047 1.775913 37 H 9.105250 2.474574 4.897817 4.856647 1.774433 38 H 8.654468 4.034883 2.571816 3.478964 3.480637 39 H 10.486082 4.305559 4.508532 4.617703 3.518789 40 H 13.917340 4.512096 6.141392 4.678334 6.463633 41 H 12.964214 5.796009 6.571739 6.158344 5.545966 42 H 11.835647 4.756167 3.632459 2.540781 6.741892 43 H 6.623137 5.156667 4.671468 5.291621 5.938298 44 H 11.136655 6.907505 4.774628 5.187816 7.120313 45 H 4.583693 6.828604 6.010714 7.074220 6.644195 46 H 4.597578 5.588899 4.280213 5.824784 3.959107 47 H 2.675653 8.947845 7.744561 9.086263 8.163132 48 H 2.675796 8.059320 6.514394 8.172804 6.186769 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815210 0.000000 39 H 3.149866 4.689399 2.394780 0.000000 40 H 4.973090 6.181375 6.023013 4.948314 0.000000 41 H 4.518753 6.285513 4.734758 2.494156 4.297952 42 H 6.246241 7.042841 4.522380 5.255256 4.316991 43 H 6.830500 5.623965 6.644420 8.318914 9.355304 44 H 7.183254 8.308097 3.709132 4.560111 6.823422 45 H 7.949840 6.655682 7.499252 9.293975 11.201530 46 H 5.630091 5.099275 4.217428 5.943317 9.439509 47 H 9.706609 8.493295 8.834664 10.723917 13.291029 48 H 7.930802 7.348381 6.307391 8.008297 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463356 7.604926 0.000000 44 H 5.541794 4.166382 9.360395 0.000000 45 H 11.636925 9.362739 2.295588 10.334098 0.000000 46 H 8.425446 7.825642 4.765779 7.322278 4.294798 47 H 13.175179 11.234692 4.715165 11.495746 2.454999 48 H 10.459427 10.012177 6.316041 8.902873 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833682 0.0627302 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275527741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854326894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1641. 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 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000701 -0.000003539 -0.000002254 2 9 0.000000454 -0.000002228 -0.000000533 3 9 -0.000000310 0.000001880 0.000000421 4 8 -0.000000167 0.000002026 0.000000572 5 7 0.000000141 -0.000000664 0.000002762 6 7 0.000000225 -0.000000219 -0.000001770 7 7 0.000000259 0.000000672 0.000003914 8 7 0.000000011 -0.000000581 0.000005823 9 7 -0.000000232 0.000001770 -0.000000531 10 6 -0.000000061 0.000000252 0.000000184 11 6 0.000000078 -0.000000517 -0.000001861 12 6 0.000000114 -0.000001300 0.000001567 13 6 0.000000000 0.000000707 0.000000414 14 6 -0.000000306 0.000001141 -0.000002914 15 6 -0.000000012 -0.000001053 -0.000001504 16 6 -0.000000076 -0.000000688 0.000000190 17 6 -0.000000520 0.000002378 0.000000337 18 6 0.000000266 -0.000001678 -0.000001665 19 6 0.000000027 -0.000000228 -0.000000080 20 6 -0.000000584 0.000002812 0.000000687 21 6 0.000000365 -0.000001698 0.000004463 22 6 0.000000429 -0.000002932 -0.000002105 23 6 -0.000000133 0.000001537 0.000000283 24 6 0.000000091 -0.000000746 -0.000001425 25 6 0.000000229 -0.000000080 0.000005061 26 6 0.000000142 -0.000001671 -0.000001886 27 6 -0.000000189 0.000000805 -0.000000651 28 6 0.000000227 -0.000001026 -0.000001570 29 6 -0.000000305 0.000001584 -0.000000705 30 6 -0.000000225 0.000000508 -0.000000957 31 6 -0.000000206 0.000001473 -0.000000753 32 1 0.000000111 -0.000001361 -0.000002134 33 1 0.000000179 -0.000001357 0.000001455 34 1 0.000000496 -0.000002545 0.000001146 35 1 -0.000000408 0.000002129 -0.000002650 36 1 -0.000000381 0.000001704 -0.000002980 37 1 -0.000000217 0.000000699 -0.000004280 38 1 -0.000000075 0.000001697 0.000001888 39 1 -0.000000681 0.000003279 0.000000758 40 1 0.000000215 -0.000001193 -0.000000233 41 1 -0.000000647 0.000004097 0.000000924 42 1 0.000000564 -0.000002769 0.000003633 43 1 0.000000632 -0.000004305 -0.000002272 44 1 -0.000000203 0.000001564 0.000006294 45 1 0.000000463 -0.000002912 -0.000002561 46 1 -0.000000283 0.000001586 -0.000000465 47 1 0.000000268 -0.000001759 -0.000002056 48 1 -0.000000465 0.000002747 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000928 RMS 0.000000170 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= -3.00D-11 DEPred=-3.77D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.95272703D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826011D-03 Quartic linear search produced a step of -0.28455. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 -0.00000 1.91851 A33 1.90023 0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 -0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 -0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 -0.00000 0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 -0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 -0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 0.00000 2.09720 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13920 -0.00000 -0.00000 0.00001 0.00000 3.13920 D3 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 -0.00000 -0.00000 0.00002 0.00002 -2.84254 D6 -0.75685 0.00000 -0.00000 0.00002 0.00002 -0.75683 D7 1.35651 0.00000 -0.00000 0.00002 0.00002 1.35652 D8 3.03736 -0.00000 -0.00000 -0.00001 -0.00001 3.03735 D9 0.00993 -0.00000 -0.00000 -0.00000 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0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.085130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702613 2.596024 2 9 0 -3.549737 -0.996951 1.767322 3 9 0 -6.992070 -0.956239 -1.398033 4 8 0 -0.814859 0.235613 -1.266422 5 7 0 -2.117997 2.018917 0.700427 6 7 0 1.555449 -1.053184 0.250001 7 7 0 -1.848159 2.725566 -0.421904 8 7 0 -3.657566 3.572027 0.623997 9 7 0 8.632073 0.992232 -1.669899 10 6 0 -1.513920 -0.222734 -0.135138 11 6 0 -0.878888 -1.581460 0.288203 12 6 0 -1.366040 0.817222 1.003277 13 6 0 -2.998721 -0.432971 -0.467662 14 6 0 -0.818768 -2.562045 -0.887502 15 6 0 0.489169 -1.409254 0.897557 16 6 0 -3.943088 -0.804533 0.487828 17 6 0 -3.470896 -0.248747 -1.767164 18 6 0 2.658562 -0.984786 1.075103 19 6 0 -5.286272 -0.986599 0.208977 20 6 0 -4.810134 -0.420890 -2.100105 21 6 0 -3.202426 2.529615 1.300669 22 6 0 2.416976 -1.301251 2.383378 23 6 0 -5.695605 -0.786904 -1.100033 24 6 0 3.953520 -0.574078 0.498792 25 6 0 -2.798458 3.644450 -0.421769 26 6 0 5.151757 -0.726281 1.207632 27 6 0 3.989676 -0.017052 -0.785387 28 6 0 6.357021 -0.323079 0.655868 29 6 0 5.189583 0.387647 -1.348650 30 6 0 6.378889 0.237055 -0.626876 31 6 0 7.624974 0.654431 -1.203888 32 1 0 -1.530680 -1.998302 1.060813 33 1 0 -0.311723 1.081032 1.105877 34 1 0 -1.733454 0.429154 1.952139 35 1 0 -0.159700 -2.178698 -1.667201 36 1 0 -1.814752 -2.714475 -1.309974 37 1 0 -0.436465 -3.527454 -0.547884 38 1 0 -1.011846 1.182614 -1.366707 39 1 0 -2.757877 0.030867 -2.532844 40 1 0 -5.983272 -1.271842 0.986472 41 1 0 -5.164116 -0.275452 -3.113355 42 1 0 -3.611565 2.120384 2.212941 43 1 0 3.101832 -1.308112 3.218281 44 1 0 -2.866351 4.390521 -1.200250 45 1 0 5.152417 -1.174075 2.195122 46 1 0 3.063261 0.096616 -1.335608 47 1 0 7.280156 -0.445692 1.210641 48 1 0 5.209138 0.820607 -2.342313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447530 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600373 4.266425 6.292517 0.000000 5 N 5.073522 3.504798 6.083722 2.957505 0.000000 6 N 2.560131 5.326194 8.705486 3.094980 4.809875 7 N 5.960911 4.641682 6.400651 2.825028 1.353437 8 N 7.158781 4.711092 5.976012 4.773503 2.188210 9 N 9.348245 12.812800 15.747517 9.485768 11.056064 10 C 3.851182 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108517 6.372228 2.392220 3.829887 12 C 3.662964 2.939987 6.368961 2.406991 1.449562 13 C 5.014511 2.369989 4.133549 2.419561 2.855147 14 C 3.920987 4.117743 6.399133 2.823205 5.019435 15 C 1.745161 4.152018 7.838615 3.014778 4.311442 16 C 5.233934 1.352351 3.588283 3.734316 3.368683 17 C 6.250856 3.613671 3.610466 2.745884 3.614089 18 C 2.534430 6.246783 9.962525 4.363115 5.654921 19 C 6.542088 2.333260 2.343746 4.864581 4.394613 20 C 7.399408 4.108216 2.353794 4.133793 4.587291 21 C 5.942284 3.574222 5.813396 4.189615 1.340555 22 C 1.715644 6.006146 10.146341 5.111531 5.867011 23 C 7.497141 3.587561 1.341007 4.989480 4.890150 24 C 3.981741 7.621473 11.115301 5.148691 6.605119 25 C 7.097812 5.186438 6.301254 4.033395 2.089188 26 C 4.705953 8.723675 12.422354 6.530443 7.787342 27 C 4.968843 8.019930 11.038847 4.835162 6.607306 28 C 6.079920 9.991661 13.521007 7.446019 8.792774 29 C 6.287151 9.380944 12.255657 6.006929 7.762763 30 C 6.759634 10.287496 13.446232 7.222121 8.782587 31 C 8.190717 11.680296 14.706798 8.450449 10.020664 32 H 2.775465 2.361874 6.079358 3.304361 4.075889 33 H 3.335158 3.903878 7.419371 2.568206 2.075246 34 H 3.345004 2.316640 6.387175 3.352673 2.059613 35 H 4.387743 4.968383 6.946088 2.533526 5.201977 36 H 4.787815 3.928080 5.468433 3.115237 5.151570 37 H 3.827772 4.632071 7.092943 3.849695 5.928580 38 H 5.213085 4.584052 6.351279 0.972456 2.489180 39 H 6.457836 4.491646 4.493391 2.328317 3.849133 40 H 6.948549 2.570483 2.608283 5.836133 5.084415 41 H 8.352195 5.191126 2.597541 4.752723 5.393320 42 H 5.821936 3.149631 5.825165 4.845606 2.128084 43 H 2.452565 6.815092 11.105000 6.151107 6.682464 44 H 8.044060 6.188566 6.756368 4.634248 3.130033 45 H 4.439708 8.714464 12.666759 7.041157 8.080114 46 H 4.897778 7.386191 10.110494 3.881227 5.889492 47 H 6.780732 10.858194 14.517654 8.492897 9.729332 48 H 7.108161 9.844313 12.366014 6.147218 8.023784 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979110 2.254853 0.000000 9 N 7.612382 10.695663 12.765287 0.000000 10 C 3.202968 2.981011 4.423994 10.333093 0.000000 11 C 2.491290 4.471488 5.864490 10.045717 1.558402 12 C 3.549780 2.430093 3.603317 10.350786 1.548989 13 C 4.651899 3.361881 4.203072 11.779302 1.536036 14 C 3.034383 5.406964 6.926056 10.127360 2.553754 15 C 1.297330 4.929586 6.487173 8.869377 2.546891 16 C 5.509291 4.204514 4.387978 12.884829 2.574380 17 C 5.475419 3.645482 4.511188 12.166814 2.548321 18 C 1.379250 6.026465 7.801379 6.864872 4.410783 19 C 6.842168 5.098902 4.858601 14.183310 3.864266 20 C 6.814942 4.635713 4.969158 13.523126 3.842576 21 C 6.047952 2.199930 1.323503 12.298097 3.533840 22 C 2.314100 6.502017 7.984004 7.766373 4.791457 23 C 7.380466 5.253584 5.111376 14.448960 4.328487 24 C 2.458086 6.737567 8.668016 5.389379 5.515270 25 C 6.440151 1.321899 1.355337 11.800387 4.085010 26 C 3.735954 7.973045 9.819382 4.831778 6.818199 27 C 2.840962 6.460217 8.564355 4.832480 5.545692 28 C 4.873693 8.819343 10.745456 3.509287 7.911224 29 C 4.223578 7.473589 9.607479 3.509910 6.839746 30 C 5.069438 8.597617 10.649749 2.595194 7.921467 31 C 6.470616 9.728378 11.796154 1.159968 9.242890 32 H 3.327891 4.961267 5.978547 10.939910 2.140846 33 H 2.962048 2.720155 4.199040 9.365058 2.164533 34 H 3.988919 3.304957 3.917119 10.994561 2.197699 35 H 2.807879 5.334179 7.110239 9.346126 2.829651 36 H 4.068373 5.512153 6.830543 11.090779 2.771193 37 H 3.275111 6.411630 7.883618 10.194355 3.500348 38 H 3.768758 1.993182 4.083141 9.650562 1.934902 39 H 5.246348 3.541900 4.828551 11.462978 2.713068 40 H 7.577764 5.921314 5.385477 15.026332 4.725859 41 H 7.554441 5.219730 5.571408 13.929300 4.711315 42 H 6.373594 3.227732 2.152703 12.894024 3.924767 43 H 3.356631 7.350096 8.731296 7.731071 5.807635 44 H 7.161666 2.101098 2.150310 11.999279 4.923988 45 H 4.091001 8.429952 10.129646 5.633763 7.125673 46 H 2.471780 5.645200 7.815885 5.650269 4.742753 47 H 5.836450 9.800419 11.667047 3.491821 8.899248 48 H 4.855989 7.557928 9.746166 3.492575 7.152600 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870702 2.495208 0.000000 16 C 3.167458 3.088196 1.393861 3.839499 4.492045 17 C 3.566394 3.638963 1.394845 3.627524 4.912192 18 C 3.672707 4.410194 5.889777 4.293179 2.217647 19 C 4.448053 4.387813 2.448926 4.862396 5.831681 20 C 4.744010 4.798508 2.438489 4.688918 6.168100 21 C 4.829581 2.528447 3.456213 6.032820 5.413415 22 C 3.915481 4.550144 6.181594 4.770565 2.436343 23 C 5.075361 5.073683 2.792551 5.194212 6.529098 24 C 4.940782 5.521588 7.020513 5.352434 3.585841 25 C 5.612392 3.475024 4.082594 6.531206 6.171631 26 C 6.159979 6.701182 8.326039 6.588382 4.722533 27 C 5.225216 5.707804 7.007969 5.441374 4.126024 28 C 7.353712 7.814516 9.423604 7.673780 5.972426 29 C 6.586577 6.977986 8.276344 6.709218 5.510733 30 C 7.537883 7.935863 9.402864 7.727169 6.302620 31 C 8.918587 9.259395 10.704548 9.041160 7.719752 32 H 1.093397 2.820921 2.634700 2.149548 2.110313 33 H 2.842381 1.091653 3.462397 4.183618 2.624185 34 H 2.746186 1.089004 2.863495 4.224628 3.071147 35 H 2.167379 4.190733 3.542103 1.090530 2.755188 36 H 2.171114 4.245628 2.704908 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424003 2.714050 3.780130 3.754693 39 H 3.753466 3.880684 2.130288 3.631871 4.938107 40 H 5.161219 5.067870 3.424289 5.643448 6.474511 41 H 5.624894 5.706660 3.422490 5.391194 7.023713 42 H 4.987564 2.864246 3.752444 6.271970 5.568178 43 H 4.950374 5.420809 7.181142 5.813855 3.495997 44 H 6.467616 4.458130 4.880603 7.254555 7.021231 45 H 6.338686 6.919252 8.607015 6.861784 4.846119 46 H 4.581838 5.060471 6.146660 4.726460 3.725670 47 H 8.289201 8.740404 10.414998 8.629816 6.866147 48 H 7.053623 7.377394 8.512034 7.063601 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383854 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510817 4.147646 6.837622 4.230599 4.780739 22 C 6.655092 7.280233 1.367515 8.010434 8.550308 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899977 7.769321 1.475714 9.253536 9.142175 25 C 4.683054 4.173637 7.310918 5.294683 4.836387 26 C 9.123620 9.133870 2.510061 10.488924 10.501126 27 C 8.072791 7.528460 2.483908 9.379339 8.906640 28 C 10.312724 10.122478 3.780505 11.670744 11.502622 29 C 9.391465 8.693908 3.763538 10.679808 10.060455 30 C 10.434111 9.927463 4.269714 11.758910 11.304757 31 C 11.781788 11.146808 5.704917 13.091579 12.513649 32 H 2.751928 3.850043 4.310124 3.981663 4.820212 33 H 4.138134 4.472477 3.618169 5.461288 5.724490 34 H 2.923812 4.160706 4.696618 4.203034 5.158412 35 H 4.565797 3.833891 4.109532 5.587745 4.990374 36 H 3.377837 3.005270 5.356393 4.164640 3.854497 37 H 4.558881 4.630802 4.321856 5.527152 5.584721 38 H 3.997529 2.873341 4.912429 5.045690 4.187611 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411900 4.633984 7.088812 4.058800 5.147524 43 H 7.572309 8.317311 2.212293 8.917375 9.574528 44 H 5.567545 4.712714 8.037152 6.062620 5.266660 45 H 9.261729 9.535065 2.740363 10.627613 10.875141 46 H 7.295610 6.557494 2.672965 8.560013 7.927334 47 H 11.252219 11.157564 4.654904 12.617886 12.535421 48 H 9.716687 8.764548 4.630725 10.951197 10.098801 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793601 8.843793 0.000000 24 C 7.841140 2.537994 9.783003 0.000000 25 C 2.091132 7.715540 5.337639 8.014526 0.000000 26 C 8.966710 3.031830 11.090277 1.400496 9.217600 27 C 7.909708 3.763459 9.720923 1.400251 7.721243 28 C 9.996832 4.411924 12.188688 2.421671 10.036204 29 C 9.057192 4.946490 10.951196 2.421943 8.676098 30 C 10.038568 5.208144 12.127068 2.794187 9.791635 31 C 11.270390 6.619396 13.398733 4.229412 10.871976 32 H 4.832629 4.221261 4.845961 5.693921 5.970424 33 H 3.239213 3.840973 6.110762 4.615218 3.884413 34 H 2.644661 4.517337 5.147154 5.954860 4.136157 35 H 6.343079 4.880201 5.736290 4.917815 6.513309 36 H 6.020098 5.791854 4.338274 6.412947 6.495576 37 H 6.910555 4.657295 5.956008 5.393508 7.551895 38 H 3.705125 5.655930 5.087997 5.587568 3.185205 39 H 4.597519 7.261052 3.369265 7.389156 4.185244 40 H 4.720477 8.515655 2.161347 9.973191 6.024625 41 H 5.585717 9.420153 2.144185 9.811629 5.310989 42 H 1.080328 6.933970 4.875586 8.211513 3.150495 43 H 7.625553 1.079879 9.813989 2.942753 8.520050 44 H 3.135364 8.552905 5.900885 8.604919 1.080400 45 H 9.182634 2.744860 11.344053 2.162149 9.658298 46 H 7.219991 4.025242 8.806466 2.146489 6.912451 47 H 10.897022 5.075216 13.184310 3.404368 10.998750 48 H 9.324506 5.884777 11.092374 3.404938 8.705410 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407911 1.399878 1.399316 0.000000 31 C 3.720026 3.720406 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755549 4.825423 6.829801 6.063815 6.962687 34 H 7.021071 6.359825 8.228120 7.669769 8.514595 35 H 6.211743 4.761053 7.162934 5.941584 7.047785 36 H 7.669647 6.422045 8.738489 7.660637 8.735783 37 H 6.492813 5.654207 7.607135 6.900845 7.786323 38 H 6.947021 5.176133 7.788333 6.252201 7.487616 39 H 8.782182 6.970321 9.663049 8.043116 9.335723 40 H 11.150579 10.206551 12.381126 11.534270 12.557973 41 H 11.193364 9.448709 12.122124 10.523923 11.818891 42 H 9.268763 8.446152 10.381123 9.651296 10.555599 43 H 2.929749 4.299356 4.258228 5.300110 5.283169 44 H 9.811707 8.161122 10.523012 8.996837 10.151576 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276965 3.312127 0.000000 34 H 9.878837 2.593863 1.778320 0.000000 35 H 8.297133 3.058463 4.282396 4.730457 0.000000 36 H 10.023432 2.492837 4.743554 4.531048 1.775913 37 H 9.105235 2.474574 4.897818 4.856649 1.774434 38 H 8.654487 4.034882 2.571802 3.478960 3.480642 39 H 10.486111 4.305567 4.508526 4.617699 3.518812 40 H 13.917347 4.512078 6.141396 4.678339 6.463619 41 H 12.964241 5.796011 6.571734 6.158339 5.545979 42 H 11.835690 4.756160 3.632466 2.540783 6.741883 43 H 6.623139 5.156665 4.671468 5.291616 5.938303 44 H 11.136708 6.907494 4.774627 5.187816 7.120297 45 H 4.583693 6.828601 6.010723 7.074221 6.644200 46 H 4.597578 5.588901 4.280238 5.824804 3.959102 47 H 2.675653 8.947843 7.744578 9.086272 8.163133 48 H 2.675797 8.059321 6.514425 8.172828 6.186762 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815212 0.000000 39 H 3.149888 4.689421 2.394790 0.000000 40 H 4.973069 6.181351 6.023030 4.948314 0.000000 41 H 4.518766 6.285526 4.734773 2.494155 4.297952 42 H 6.246225 7.042832 4.522371 5.255220 4.316992 43 H 6.830501 5.623969 6.644410 8.318924 9.355287 44 H 7.183234 8.308083 3.709119 4.560060 6.823438 45 H 7.949841 6.655680 7.499250 9.293993 11.201516 46 H 5.630089 5.099263 4.217447 5.943345 9.439518 47 H 9.706608 8.493287 8.834671 10.723940 13.291024 48 H 7.930798 7.348364 6.307416 8.008328 11.862933 41 42 43 44 45 41 H 0.000000 42 H 6.043168 0.000000 43 H 10.463360 7.604932 0.000000 44 H 5.541750 4.166382 9.360397 0.000000 45 H 11.636937 9.362754 2.295587 10.334114 0.000000 46 H 8.425470 7.825673 4.765780 7.322311 4.294798 47 H 13.175197 11.234721 4.715165 11.495780 2.454999 48 H 10.459457 10.012221 6.316042 8.902927 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627301 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 3103.0274298488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853097360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000004 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1607 720. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000444 -0.000003229 -0.000002290 2 9 0.000000339 -0.000002168 -0.000000396 3 9 -0.000000340 0.000001937 0.000000438 4 8 -0.000000212 0.000001393 0.000000686 5 7 0.000000302 -0.000001138 0.000003170 6 7 -0.000000058 -0.000000454 -0.000001509 7 7 -0.000000344 0.000000303 0.000004199 8 7 0.000000227 -0.000000705 0.000005175 9 7 -0.000000374 0.000001976 -0.000000512 10 6 -0.000000007 0.000000122 0.000000199 11 6 0.000000070 -0.000000550 -0.000001613 12 6 0.000000184 -0.000001196 0.000001547 13 6 -0.000000187 0.000000823 -0.000000058 14 6 -0.000000267 0.000001175 -0.000003039 15 6 0.000000056 -0.000000936 -0.000001790 16 6 0.000000169 -0.000000567 -0.000000144 17 6 -0.000000141 0.000002263 0.000000893 18 6 0.000000095 -0.000001344 -0.000001821 19 6 0.000000192 -0.000000160 0.000000183 20 6 -0.000000474 0.000002778 0.000000581 21 6 0.000000749 -0.000001487 0.000004014 22 6 0.000000625 -0.000003412 -0.000002057 23 6 -0.000000361 0.000001538 0.000000259 24 6 0.000000145 -0.000000777 -0.000001503 25 6 -0.000000170 0.000000960 0.000005567 26 6 0.000000349 -0.000001605 -0.000001897 27 6 -0.000000116 0.000000770 -0.000000930 28 6 0.000000161 -0.000001089 -0.000001749 29 6 -0.000000280 0.000001601 -0.000000446 30 6 -0.000000118 0.000000676 -0.000000999 31 6 -0.000000296 0.000001155 -0.000000641 32 1 0.000000274 -0.000001409 -0.000002144 33 1 0.000000245 -0.000001380 0.000001665 34 1 0.000000441 -0.000002532 0.000000924 35 1 -0.000000402 0.000002090 -0.000002664 36 1 -0.000000318 0.000001696 -0.000002977 37 1 -0.000000211 0.000000675 -0.000004319 38 1 -0.000000371 0.000001739 0.000001736 39 1 -0.000000503 0.000003277 0.000000744 40 1 0.000000139 -0.000001135 -0.000000201 41 1 -0.000000699 0.000004081 0.000000849 42 1 0.000000519 -0.000002802 0.000003639 43 1 0.000000728 -0.000004262 -0.000002219 44 1 -0.000000121 0.000001570 0.000006381 45 1 0.000000446 -0.000003022 -0.000002482 46 1 -0.000000276 0.000001653 -0.000000405 47 1 0.000000238 -0.000001783 -0.000002063 48 1 -0.000000493 0.000002892 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001757 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 0.000000085 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -4.32D-11 DEPred=-4.09D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.24585379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826024D-03 Quartic linear search produced a step of -0.14944. Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.87506 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.530624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702611 2.596026 2 9 0 -3.549738 -0.996952 1.767322 3 9 0 -6.992068 -0.956242 -1.398035 4 8 0 -0.814859 0.235613 -1.266422 5 7 0 -2.118002 2.018920 0.700426 6 7 0 1.555449 -1.053179 0.250004 7 7 0 -1.848171 2.725564 -0.421908 8 7 0 -3.657574 3.572028 0.623998 9 7 0 8.632074 0.992230 -1.669900 10 6 0 -1.513921 -0.222732 -0.135136 11 6 0 -0.878887 -1.581456 0.288206 12 6 0 -1.366043 0.817226 1.003277 13 6 0 -2.998721 -0.432971 -0.467662 14 6 0 -0.818764 -2.562041 -0.887500 15 6 0 0.489170 -1.409247 0.897560 16 6 0 -3.943088 -0.804535 0.487828 17 6 0 -3.470895 -0.248746 -1.767163 18 6 0 2.658564 -0.984787 1.075103 19 6 0 -5.286272 -0.986602 0.208976 20 6 0 -4.810133 -0.420890 -2.100105 21 6 0 -3.202428 2.529620 1.300671 22 6 0 2.416979 -1.301256 2.383378 23 6 0 -5.695604 -0.786906 -1.100035 24 6 0 3.953522 -0.574081 0.498792 25 6 0 -2.798470 3.644448 -0.421772 26 6 0 5.151759 -0.726287 1.207630 27 6 0 3.989678 -0.017052 -0.785386 28 6 0 6.357024 -0.323086 0.655866 29 6 0 5.189584 0.387647 -1.348649 30 6 0 6.378891 0.237051 -0.626876 31 6 0 7.624976 0.654427 -1.203889 32 1 0 -1.530679 -1.998301 1.060815 33 1 0 -0.311726 1.081038 1.105876 34 1 0 -1.733455 0.429159 1.952140 35 1 0 -0.159695 -2.178693 -1.667198 36 1 0 -1.814747 -2.714471 -1.309974 37 1 0 -0.436461 -3.527449 -0.547881 38 1 0 -1.011848 1.182613 -1.366710 39 1 0 -2.757875 0.030870 -2.532843 40 1 0 -5.983272 -1.271846 0.986470 41 1 0 -5.164114 -0.275451 -3.113356 42 1 0 -3.611563 2.120391 2.212947 43 1 0 3.101837 -1.308122 3.218280 44 1 0 -2.866367 4.390516 -1.200256 45 1 0 5.152420 -1.174083 2.195120 46 1 0 3.063263 0.096620 -1.335606 47 1 0 7.280159 -0.445702 1.210638 48 1 0 5.209139 0.820611 -2.342310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447533 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073527 3.504799 6.083721 2.957508 0.000000 6 N 2.560130 5.326194 8.705485 3.094979 4.809877 7 N 5.960917 4.641679 6.400641 2.825030 1.353436 8 N 7.158786 4.711093 5.976011 4.773507 2.188211 9 N 9.348245 12.812802 15.747517 9.485769 11.056070 10 C 3.851183 2.891939 5.669484 1.406618 2.467405 11 C 2.834613 3.108516 6.372228 2.392218 3.829888 12 C 3.662969 2.939988 6.368960 2.406991 1.449562 13 C 5.014513 2.369989 4.133549 2.419560 2.855147 14 C 3.920986 4.117742 6.399134 2.823201 5.019435 15 C 1.745161 4.152017 7.838615 3.014776 4.311443 16 C 5.233936 1.352351 3.588283 3.734315 3.368684 17 C 6.250857 3.613670 3.610466 2.745883 3.614088 18 C 2.534430 6.246785 9.962526 4.363116 5.654929 19 C 6.542090 2.333260 2.343746 4.864580 4.394613 20 C 7.399410 4.108216 2.353794 4.133792 4.587289 21 C 5.942288 3.574226 5.813400 4.189620 1.340555 22 C 1.715644 6.006150 10.146344 5.111534 5.867022 23 C 7.497143 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621476 11.115302 5.148693 6.605128 25 C 7.097818 5.186436 6.301246 4.033398 2.089188 26 C 4.705953 8.723678 12.422355 6.530445 7.787351 27 C 4.968843 8.019932 11.038848 4.835164 6.607313 28 C 6.079920 9.991664 13.521008 7.446022 8.792783 29 C 6.287150 9.380946 12.255657 6.006931 7.762769 30 C 6.759634 10.287498 13.446233 7.222123 8.782595 31 C 8.190717 11.680298 14.706798 8.450451 10.020672 32 H 2.775466 2.361874 6.079359 3.304361 4.075891 33 H 3.335164 3.903879 7.419370 2.568207 2.075246 34 H 3.345008 2.316642 6.387176 3.352673 2.059613 35 H 4.387741 4.968383 6.946089 2.533522 5.201977 36 H 4.787814 3.928080 5.468435 3.115232 5.151569 37 H 3.827770 4.632070 7.092944 3.849692 5.928580 38 H 5.213088 4.584053 6.351277 0.972456 2.489184 39 H 6.457837 4.491645 4.493391 2.328316 3.849131 40 H 6.948552 2.570484 2.608283 5.836132 5.084415 41 H 8.352197 5.191126 2.597541 4.752722 5.393318 42 H 5.821939 3.149640 5.825177 4.845611 2.128084 43 H 2.452566 6.815098 11.105004 6.151112 6.682478 44 H 8.044066 6.188563 6.756356 4.634250 3.130034 45 H 4.439708 8.714467 12.666760 7.041160 8.080124 46 H 4.897778 7.386192 10.110494 3.881229 5.889496 47 H 6.780732 10.858197 14.517655 8.492899 9.729343 48 H 7.108161 9.844315 12.366015 6.147220 8.023789 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979113 2.254852 0.000000 9 N 7.612382 10.695675 12.765296 0.000000 10 C 3.202968 2.981009 4.423996 10.333095 0.000000 11 C 2.491290 4.471488 5.864491 10.045717 1.558402 12 C 3.549782 2.430093 3.603318 10.350790 1.548989 13 C 4.651899 3.361875 4.203073 11.779303 1.536036 14 C 3.034380 5.406960 6.926057 10.127356 2.553753 15 C 1.297330 4.929587 6.487174 8.869377 2.546890 16 C 5.509291 4.204509 4.387980 12.884830 2.574380 17 C 5.475419 3.645472 4.511188 12.166814 2.548321 18 C 1.379250 6.026475 7.801388 6.864872 4.410786 19 C 6.842168 5.098895 4.858602 14.183311 3.864265 20 C 6.814942 4.635703 4.969157 13.523125 3.842575 21 C 6.047954 2.199929 1.323503 12.298102 3.533842 22 C 2.314100 6.502031 7.984015 7.766373 4.791461 23 C 7.380465 5.253574 5.111376 14.448960 4.328487 24 C 2.458086 6.737580 8.668026 5.389379 5.515273 25 C 6.440155 1.321899 1.355336 11.800400 4.085011 26 C 3.735954 7.973060 9.819393 4.831778 6.818202 27 C 2.840962 6.460228 8.564363 4.832479 5.545695 28 C 4.873693 8.819358 10.745468 3.509287 7.911228 29 C 4.223578 7.473600 9.607488 3.509909 6.839748 30 C 5.069439 8.597631 10.649760 2.595193 7.921470 31 C 6.470616 9.728392 11.796164 1.159968 9.242893 32 H 3.327890 4.961267 5.978550 10.939910 2.140847 33 H 2.962051 2.720157 4.199039 9.365062 2.164533 34 H 3.988920 3.304957 3.917119 10.994563 2.197699 35 H 2.807875 5.334176 7.110240 9.346121 2.829650 36 H 4.068371 5.512147 6.830544 11.090774 2.771191 37 H 3.275109 6.411628 7.883619 10.194349 3.500347 38 H 3.768759 1.993185 4.083146 9.650565 1.934902 39 H 5.246348 3.541890 4.828551 11.462977 2.713067 40 H 7.577764 5.921307 5.385478 15.026333 4.725859 41 H 7.554440 5.219719 5.571407 13.929300 4.711314 42 H 6.373595 3.227732 2.152703 12.894026 3.924771 43 H 3.356631 7.350114 8.731311 7.731070 5.807641 44 H 7.161671 2.101098 2.150310 11.999295 4.923987 45 H 4.091001 8.429968 10.129658 5.633763 7.125676 46 H 2.471781 5.645208 7.815891 5.650268 4.742754 47 H 5.836451 9.800436 11.667061 3.491822 8.899251 48 H 4.855990 7.557937 9.746172 3.492574 7.152602 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167457 3.088196 1.393861 3.839499 4.492044 17 C 3.566394 3.638961 1.394844 3.627525 4.912192 18 C 3.672707 4.410200 5.889779 4.293174 2.217647 19 C 4.448053 4.387813 2.448925 4.862396 5.831681 20 C 4.744011 4.798507 2.438489 4.688919 6.168100 21 C 4.829583 2.528447 3.456218 6.032823 5.413415 22 C 3.915481 4.550154 6.181598 4.770561 2.436343 23 C 5.075361 5.073683 2.792551 5.194213 6.529098 24 C 4.940782 5.521595 7.020515 5.352429 3.585841 25 C 5.612392 3.475024 4.082591 6.531205 6.171633 26 C 6.159979 6.701189 8.326041 6.588376 4.722533 27 C 5.225216 5.707809 7.007971 5.441370 4.126024 28 C 7.353711 7.814523 9.423606 7.673775 5.972426 29 C 6.586578 6.977990 8.276346 6.709215 5.510734 30 C 7.537883 7.935868 9.402866 7.727165 6.302620 31 C 8.918587 9.259400 10.704550 9.041156 7.719752 32 H 1.093397 2.820923 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462396 4.183618 2.624186 34 H 2.746186 1.089004 2.863496 4.224629 3.071146 35 H 2.167379 4.190733 3.542104 1.090530 2.755187 36 H 2.171114 4.245627 2.704908 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224361 2.424005 2.714049 3.780126 3.754692 39 H 3.753466 3.880682 2.130288 3.631872 4.938107 40 H 5.161219 5.067870 3.424289 5.643448 6.474510 41 H 5.624895 5.706659 3.422489 5.391196 7.023714 42 H 4.987567 2.864246 3.752453 6.271975 5.568178 43 H 4.950374 5.420821 7.181147 5.813850 3.495998 44 H 6.467615 4.458130 4.880597 7.254553 7.021233 45 H 6.338685 6.919260 8.607017 6.861778 4.846118 46 H 4.581839 5.060474 6.146661 4.726458 3.725671 47 H 8.289201 8.740412 10.415000 8.629810 6.866147 48 H 7.053623 7.377397 8.512035 7.063598 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796359 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510823 4.147649 6.837628 4.230605 4.780743 22 C 6.655095 7.280236 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899979 7.769322 1.475714 9.253538 9.142176 25 C 4.683051 4.173630 7.310928 5.294678 4.836379 26 C 9.123622 9.133871 2.510061 10.488926 10.501127 27 C 8.072792 7.528461 2.483908 9.379341 8.906640 28 C 10.312726 10.122479 3.780505 11.670745 11.502623 29 C 9.391467 8.693909 3.763538 10.679809 10.060455 30 C 10.434113 9.927464 4.269714 11.758912 11.304758 31 C 11.781789 11.146809 5.704917 13.091580 12.513650 32 H 2.751928 3.850045 4.310124 3.981664 4.820214 33 H 4.138135 4.472475 3.618177 5.461288 5.724489 34 H 2.923814 4.160705 4.696623 4.203035 5.158413 35 H 4.565797 3.833893 4.109527 5.587745 4.990376 36 H 3.377837 3.005271 5.356390 4.164640 3.854499 37 H 4.558880 4.630803 4.321850 5.527152 5.584722 38 H 3.997528 2.873337 4.912433 5.045689 4.187608 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411911 4.633992 7.088816 4.058812 5.147534 43 H 7.572314 8.317315 2.212293 8.917380 9.574532 44 H 5.567540 4.712705 8.037164 6.062612 5.266648 45 H 9.261731 9.535067 2.740363 10.627615 10.875142 46 H 7.295611 6.557495 2.672965 8.560013 7.927335 47 H 11.252222 11.157565 4.654904 12.617888 12.535422 48 H 9.716689 8.764549 4.630725 10.951198 10.098802 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793605 8.843796 0.000000 24 C 7.841147 2.537993 9.783004 0.000000 25 C 2.091132 7.715553 5.337632 8.014538 0.000000 26 C 8.966718 3.031830 11.090278 1.400496 9.217615 27 C 7.909713 3.763459 9.720924 1.400251 7.721254 28 C 9.996841 4.411923 12.188689 2.421671 10.036220 29 C 9.057197 4.946489 10.951197 2.421943 8.676109 30 C 10.038575 5.208144 12.127069 2.794187 9.791649 31 C 11.270397 6.619396 13.398734 4.229412 10.871990 32 H 4.832633 4.221261 4.845962 5.693920 5.970425 33 H 3.239211 3.840985 6.110761 4.615226 3.884414 34 H 2.644661 4.517345 5.147155 5.954865 4.136158 35 H 6.343081 4.880196 5.736291 4.917809 6.513308 36 H 6.020101 5.791850 4.338275 6.412943 6.495573 37 H 6.910557 4.657289 5.956008 5.393502 7.551894 38 H 3.705130 5.655936 5.087994 5.587573 3.185209 39 H 4.597522 7.261054 3.369265 7.389156 4.185238 40 H 4.720482 8.515658 2.161347 9.973193 6.024621 41 H 5.585720 9.420155 2.144185 9.811629 5.310980 42 H 1.080328 6.933977 4.875597 8.211518 3.150494 43 H 7.625565 1.079879 9.813994 2.942753 8.520068 44 H 3.135364 8.552920 5.900874 8.604933 1.080400 45 H 9.182643 2.744858 11.344054 2.162149 9.658313 46 H 7.219995 4.025243 8.806467 2.146489 6.912459 47 H 10.897031 5.075215 13.184311 3.404368 10.998766 48 H 9.324510 5.884777 11.092375 3.404938 8.705420 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755558 4.825428 6.829810 6.063819 6.962694 34 H 7.021077 6.359828 8.228125 7.669772 8.514599 35 H 6.211736 4.761048 7.162927 5.941579 7.047780 36 H 7.669642 6.422041 8.738483 7.660633 8.735778 37 H 6.492806 5.654203 7.607127 6.900840 7.786317 38 H 6.947027 5.176137 7.788338 6.252205 7.487621 39 H 8.782183 6.970321 9.663050 8.043116 9.335723 40 H 11.150581 10.206553 12.381129 11.534271 12.557975 41 H 11.193364 9.448710 12.122125 10.523923 11.818892 42 H 9.268768 8.446155 10.381128 9.651299 10.555603 43 H 2.929748 4.299356 4.258227 5.300110 5.283168 44 H 9.811724 8.161135 10.523030 8.996851 10.151593 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276971 3.312130 0.000000 34 H 9.878840 2.593865 1.778320 0.000000 35 H 8.297127 3.058463 4.282394 4.730456 0.000000 36 H 10.023427 2.492837 4.743553 4.531049 1.775912 37 H 9.105229 2.474573 4.897819 4.856650 1.774434 38 H 8.654491 4.034882 2.571803 3.478962 3.480637 39 H 10.486112 4.305569 4.508523 4.617699 3.518813 40 H 13.917349 4.512078 6.141397 4.678342 6.463619 41 H 12.964241 5.796013 6.571731 6.158339 5.545981 42 H 11.835693 4.756166 3.632463 2.540783 6.741887 43 H 6.623138 5.156666 4.671483 5.291626 5.938298 44 H 11.136725 6.907495 4.774629 5.187817 7.120295 45 H 4.583693 6.828600 6.010733 7.074227 6.644193 46 H 4.597578 5.588902 4.280241 5.824805 3.959098 47 H 2.675653 8.947842 7.744588 9.086278 8.163126 48 H 2.675796 8.059322 6.514428 8.172830 6.186759 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815209 0.000000 39 H 3.149889 4.689421 2.394784 0.000000 40 H 4.973069 6.181350 6.023029 4.948314 0.000000 41 H 4.518768 6.285527 4.734769 2.494155 4.297952 42 H 6.246232 7.042837 4.522377 5.255227 4.317004 43 H 6.830498 5.623961 6.644418 8.318927 9.355293 44 H 7.183229 8.308081 3.709122 4.560051 6.823431 45 H 7.949836 6.655672 7.499256 9.293993 11.201519 46 H 5.630087 5.099261 4.217449 5.943345 9.439519 47 H 9.706602 8.493279 8.834677 10.723941 13.291026 48 H 7.930795 7.348361 6.307418 8.008328 11.862935 41 42 43 44 45 41 H 0.000000 42 H 6.043177 0.000000 43 H 10.463363 7.604942 0.000000 44 H 5.541736 4.166382 9.360416 0.000000 45 H 11.636937 9.362760 2.295585 10.334132 0.000000 46 H 8.425471 7.825674 4.765780 7.322320 4.294798 47 H 13.175198 11.234727 4.715164 11.495800 2.454999 48 H 10.459457 10.012222 6.316042 8.902938 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833696 0.0627300 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 3103.0271390130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850189105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1.89D-15 for 1994 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1994 882. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000498 -0.000003417 -0.000002251 2 9 0.000000382 -0.000002281 -0.000000317 3 9 -0.000000322 0.000001957 0.000000428 4 8 -0.000000136 0.000001733 0.000000749 5 7 -0.000000156 -0.000001127 0.000002957 6 7 -0.000000061 -0.000000420 -0.000001475 7 7 0.000000212 0.000000550 0.000004104 8 7 0.000000334 -0.000000871 0.000005404 9 7 -0.000000384 0.000001839 -0.000000463 10 6 -0.000000148 0.000000150 0.000000072 11 6 0.000000020 -0.000000324 -0.000001673 12 6 0.000000437 -0.000001159 0.000001440 13 6 -0.000000175 0.000000709 0.000000161 14 6 -0.000000229 0.000001111 -0.000002999 15 6 0.000000297 -0.000001363 -0.000001927 16 6 0.000000134 -0.000000310 -0.000000192 17 6 -0.000000277 0.000002180 0.000000659 18 6 0.000000226 -0.000001475 -0.000001794 19 6 0.000000053 -0.000000184 0.000000094 20 6 -0.000000424 0.000002797 0.000000588 21 6 0.000000434 -0.000001508 0.000004112 22 6 0.000000495 -0.000003083 -0.000002029 23 6 -0.000000330 0.000001493 0.000000348 24 6 0.000000097 -0.000000770 -0.000001514 25 6 -0.000000137 0.000000732 0.000005521 26 6 0.000000281 -0.000001677 -0.000001936 27 6 -0.000000171 0.000000845 -0.000000808 28 6 0.000000122 -0.000001029 -0.000001642 29 6 -0.000000357 0.000001537 -0.000000539 30 6 -0.000000179 0.000000591 -0.000000916 31 6 -0.000000072 0.000001407 -0.000000812 32 1 0.000000229 -0.000001338 -0.000002105 33 1 0.000000302 -0.000001452 0.000001682 34 1 0.000000392 -0.000002529 0.000000967 35 1 -0.000000423 0.000002079 -0.000002616 36 1 -0.000000343 0.000001694 -0.000002959 37 1 -0.000000207 0.000000665 -0.000004313 38 1 -0.000000377 0.000001721 0.000001789 39 1 -0.000000580 0.000003280 0.000000749 40 1 0.000000170 -0.000001136 -0.000000207 41 1 -0.000000696 0.000004096 0.000000879 42 1 0.000000491 -0.000002824 0.000003582 43 1 0.000000671 -0.000004169 -0.000002207 44 1 -0.000000090 0.000001579 0.000006391 45 1 0.000000468 -0.000002969 -0.000002516 46 1 -0.000000270 0.000001588 -0.000000426 47 1 0.000000271 -0.000001763 -0.000002049 48 1 -0.000000473 0.000002845 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000085 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= 4.09D-11 DEPred=-8.53D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.30710951D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 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2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 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0.00000 0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D89 -2.92654 -0.00000 0.00000 -0.00001 -0.00001 -2.92655 D90 0.21669 -0.00000 0.00000 -0.00001 -0.00001 0.21668 D91 0.22978 -0.00000 0.00000 -0.00001 -0.00001 0.22977 D92 -2.91018 -0.00000 0.00000 -0.00000 -0.00000 -2.91018 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.959875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702611 2.596033 2 9 0 -3.549753 -0.996952 1.767317 3 9 0 -6.992062 -0.956224 -1.398063 4 8 0 -0.814850 0.235609 -1.266407 5 7 0 -2.117997 2.018912 0.700438 6 7 0 1.555446 -1.053191 0.250007 7 7 0 -1.848141 2.725569 -0.421882 8 7 0 -3.657561 3.572028 0.623998 9 7 0 8.632058 0.992242 -1.669922 10 6 0 -1.513919 -0.222740 -0.135127 11 6 0 -0.878889 -1.581466 0.288216 12 6 0 -1.366047 0.817214 1.003291 13 6 0 -2.998718 -0.432973 -0.467663 14 6 0 -0.818771 -2.562053 -0.887488 15 6 0 0.489169 -1.409259 0.897566 16 6 0 -3.943093 -0.804531 0.487821 17 6 0 -3.470882 -0.248749 -1.767168 18 6 0 2.658561 -0.984788 1.075105 19 6 0 -5.286276 -0.986591 0.208960 20 6 0 -4.810118 -0.420886 -2.100119 21 6 0 -3.202433 2.529609 1.300668 22 6 0 2.416979 -1.301249 2.383381 23 6 0 -5.695598 -0.786895 -1.100053 24 6 0 3.953517 -0.574079 0.498788 25 6 0 -2.798436 3.644457 -0.421753 26 6 0 5.151755 -0.726267 1.207628 27 6 0 3.989669 -0.017064 -0.785396 28 6 0 6.357017 -0.323063 0.655859 29 6 0 5.189571 0.387639 -1.348664 30 6 0 6.378880 0.237060 -0.626889 31 6 0 7.624961 0.654439 -1.203907 32 1 0 -1.530681 -1.998307 1.060828 33 1 0 -0.311730 1.081021 1.105903 34 1 0 -1.733470 0.429144 1.952148 35 1 0 -0.159704 -2.178708 -1.667189 36 1 0 -1.814756 -2.714483 -1.309959 37 1 0 -0.436470 -3.527462 -0.547869 38 1 0 -1.011835 1.182609 -1.366693 39 1 0 -2.757856 0.030863 -2.532843 40 1 0 -5.983283 -1.271831 0.986450 41 1 0 -5.164091 -0.275447 -3.113372 42 1 0 -3.611588 2.120371 2.212931 43 1 0 3.101838 -1.308106 3.218283 44 1 0 -2.866313 4.390536 -1.200228 45 1 0 5.152420 -1.174052 2.195123 46 1 0 3.063252 0.096595 -1.335616 47 1 0 7.280153 -0.445666 1.210632 48 1 0 5.209123 0.820592 -2.342329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447552 0.000000 3 F 8.754654 4.676621 0.000000 4 O 4.600363 4.266425 6.292515 0.000000 5 N 5.073518 3.504795 6.083720 2.957506 0.000000 6 N 2.560130 5.326204 8.705482 3.094966 4.809874 7 N 5.960899 4.641685 6.400661 2.825034 1.353436 8 N 7.158781 4.711090 5.976010 4.773502 2.188211 9 N 9.348246 12.812807 15.747493 9.485747 11.056055 10 C 3.851180 2.891940 5.669484 1.406618 2.467405 11 C 2.834614 3.108522 6.372232 2.392219 3.829888 12 C 3.662961 2.939984 6.368958 2.406991 1.449561 13 C 5.014517 2.369989 4.133549 2.419560 2.855148 14 C 3.920989 4.117741 6.399132 2.823208 5.019436 15 C 1.745161 4.152030 7.838620 3.014769 4.311442 16 C 5.233949 1.352351 3.588283 3.734315 3.368681 17 C 6.250857 3.613670 3.610466 2.745882 3.614092 18 C 2.534431 6.246797 9.962525 4.363099 5.654919 19 C 6.542106 2.333259 2.343747 4.864579 4.394610 20 C 7.399415 4.108215 2.353794 4.133791 4.587292 21 C 5.942287 3.574216 5.813386 4.189613 1.340555 22 C 1.715644 6.006166 10.146350 5.111517 5.867008 23 C 7.497154 3.587561 1.341007 4.989478 4.890149 24 C 3.981742 7.621486 11.115294 5.148673 6.605115 25 C 7.097804 5.186442 6.301266 4.033399 2.089188 26 C 4.705954 8.723690 12.422351 6.530424 7.787333 27 C 4.968843 8.019938 11.038831 4.835144 6.607306 28 C 6.079921 9.991674 13.520998 7.445999 8.792764 29 C 6.287151 9.380950 12.255635 6.006909 7.762759 30 C 6.759635 10.287505 13.446215 7.222100 8.782580 31 C 8.190718 11.680304 14.706777 8.450428 10.020656 32 H 2.775467 2.361883 6.079372 3.304362 4.075889 33 H 3.335143 3.903874 7.419370 2.568210 2.075246 34 H 3.345011 2.316634 6.387170 3.352672 2.059612 35 H 4.387743 4.968381 6.946079 2.533529 5.201979 36 H 4.787817 3.928073 5.468430 3.115244 5.151571 37 H 3.827775 4.632073 7.092946 3.849697 5.928581 38 H 5.213075 4.584052 6.351275 0.972456 2.489182 39 H 6.457831 4.491645 4.493391 2.328315 3.849138 40 H 6.948572 2.570483 2.608283 5.836132 5.084410 41 H 8.352199 5.191126 2.597541 4.752721 5.393322 42 H 5.821948 3.149618 5.825145 4.845602 2.128084 43 H 2.452565 6.815114 11.105011 6.151092 6.682460 44 H 8.044048 6.188573 6.756388 4.634253 3.130034 45 H 4.439710 8.714482 12.666762 7.041139 8.080103 46 H 4.897778 7.386195 10.110473 3.881210 5.889496 47 H 6.780734 10.858208 14.517647 8.492876 9.729321 48 H 7.108161 9.844316 12.365986 6.147200 8.023783 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612382 10.695634 12.765268 0.000000 10 C 3.202964 2.981017 4.423995 10.333084 0.000000 11 C 2.491289 4.471492 5.864491 10.045715 1.558403 12 C 3.549784 2.430093 3.603318 10.350787 1.548989 13 C 4.651895 3.361892 4.203074 11.779287 1.536036 14 C 3.034381 5.406971 6.926057 10.127358 2.553754 15 C 1.297330 4.929580 6.487173 8.869376 2.546889 16 C 5.509294 4.204521 4.387977 12.884823 2.574380 17 C 5.475408 3.645498 4.511193 12.166785 2.548320 18 C 1.379250 6.026449 7.801376 6.864873 4.410779 19 C 6.842170 5.098909 4.858598 14.183300 3.864265 20 C 6.814932 4.635728 4.969161 13.523095 3.842575 21 C 6.047955 2.199929 1.323503 12.298092 3.533838 22 C 2.314100 6.502001 7.984002 7.766374 4.791454 23 C 7.380462 5.253594 5.111375 14.448938 4.328487 24 C 2.458086 6.737547 8.668009 5.389379 5.515264 25 C 6.440143 1.321899 1.355336 11.800354 4.085016 26 C 3.735955 7.973018 9.819369 4.831778 6.818192 27 C 2.840961 6.460201 8.564350 4.832480 5.545686 28 C 4.873693 8.819314 10.745441 3.509287 7.911217 29 C 4.223577 7.473569 9.607470 3.509909 6.839738 30 C 5.069438 8.597591 10.649735 2.595194 7.921459 31 C 6.470616 9.728350 11.796137 1.159968 9.242881 32 H 3.327890 4.961272 5.978550 10.939910 2.140847 33 H 2.962054 2.720151 4.199039 9.365064 2.164534 34 H 3.988931 3.304957 3.917119 10.994573 2.197697 35 H 2.807876 5.334186 7.110239 9.346122 2.829650 36 H 4.068371 5.512165 6.830544 11.090775 2.771194 37 H 3.275111 6.411637 7.883619 10.194357 3.500348 38 H 3.768746 1.993188 4.083140 9.650537 1.934902 39 H 5.246331 3.541918 4.828557 11.462941 2.713067 40 H 7.577770 5.921318 5.385473 15.026328 4.725859 41 H 7.554428 5.219746 5.571412 13.929261 4.711314 42 H 6.373602 3.227732 2.152703 12.894033 3.924763 43 H 3.356631 7.350076 8.731293 7.731072 5.807632 44 H 7.161654 2.101098 2.150310 11.999231 4.923995 45 H 4.091003 8.429923 10.129633 5.633763 7.125667 46 H 2.471778 5.645192 7.815884 5.650269 4.742747 47 H 5.836451 9.800387 11.667030 3.491821 8.899240 48 H 4.855988 7.557911 9.746156 3.492575 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526670 2.528297 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839498 4.492052 17 C 3.566393 3.638963 1.394844 3.627520 4.912188 18 C 3.672707 4.410197 5.889774 4.293178 2.217647 19 C 4.448058 4.387810 2.448925 4.862394 5.831689 20 C 4.744012 4.798507 2.438489 4.688914 6.168098 21 C 4.829581 2.528447 3.456210 6.032818 5.413418 22 C 3.915481 4.550145 6.181596 4.770566 2.436343 23 C 5.075364 5.073681 2.792551 5.194209 6.529101 24 C 4.940781 5.521591 7.020506 5.352433 3.585841 25 C 5.612396 3.475024 4.082605 6.531214 6.171628 26 C 6.159980 6.701181 8.326033 6.588384 4.722534 27 C 5.225213 5.707811 7.007958 5.441368 4.126023 28 C 7.353712 7.814515 9.423596 7.673782 5.972427 29 C 6.586574 6.977990 8.276331 6.709214 5.510732 30 C 7.537882 7.935865 9.402852 7.727168 6.302620 31 C 8.918585 9.259397 10.704535 9.041159 7.719751 32 H 1.093397 2.820917 2.634708 2.149549 2.110314 33 H 2.842379 1.091653 3.462397 4.183621 2.624183 34 H 2.746184 1.089004 2.863491 4.224626 3.071155 35 H 2.167379 4.190736 3.542097 1.090530 2.755187 36 H 2.171114 4.245627 2.704905 1.092567 3.447441 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424005 2.714049 3.780133 3.754685 39 H 3.753463 3.880685 2.130288 3.631866 4.938099 40 H 5.161225 5.067866 3.424289 5.643448 6.474521 41 H 5.624895 5.706660 3.422489 5.391190 7.023710 42 H 4.987561 2.864246 3.752434 6.271963 5.568184 43 H 4.950374 5.420808 7.181144 5.813856 3.495998 44 H 6.467621 4.458130 4.880617 7.254566 7.021226 45 H 6.338688 6.919249 8.607013 6.861790 4.846121 46 H 4.581834 5.060481 6.146647 4.726451 3.725668 47 H 8.289202 8.740402 10.414991 8.629820 6.866148 48 H 7.053619 7.377400 8.512018 7.063594 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796348 0.000000 19 C 1.383854 2.783011 7.991912 0.000000 20 C 2.756147 1.390698 8.135183 2.424581 0.000000 21 C 3.510810 4.147644 6.837626 4.230590 4.780734 22 C 6.655103 7.280228 1.367515 8.010447 8.550307 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899980 7.769305 1.475714 9.253537 9.142160 25 C 4.683061 4.173653 7.310904 5.294692 4.836403 26 C 9.123624 9.133855 2.510062 10.488928 10.501113 27 C 8.072787 7.528437 2.483908 9.379333 8.906616 28 C 10.312726 10.122459 3.780505 11.670744 11.502603 29 C 9.391459 8.693882 3.763538 10.679798 10.060427 30 C 10.434108 9.927439 4.269714 11.758904 11.304732 31 C 11.781783 11.146781 5.704917 13.091571 12.513621 32 H 2.751939 3.850051 4.310125 3.981676 4.820223 33 H 4.138132 4.472479 3.618169 5.461286 5.724491 34 H 2.923806 4.160703 4.696632 4.203027 5.158408 35 H 4.565793 3.833880 4.109530 5.587739 4.990363 36 H 3.377832 3.005268 5.356393 4.164634 3.854495 37 H 4.558883 4.630800 4.321857 5.527155 5.584720 38 H 3.997526 2.873339 4.912412 5.045687 4.187608 39 H 3.350683 1.082981 6.586836 3.865955 2.145486 40 H 2.151598 3.865393 8.647065 1.082437 3.409887 41 H 3.839187 2.163316 8.901708 3.399786 1.083112 42 H 3.411884 4.633974 7.088825 4.058780 5.147510 43 H 7.572322 8.317307 2.212293 8.917391 9.574529 44 H 5.567557 4.712737 8.037132 6.062634 5.266684 45 H 9.261738 9.535055 2.740363 10.627623 10.875133 46 H 7.295603 6.557470 2.672965 8.560002 7.927308 47 H 11.252222 11.157546 4.654904 12.617888 12.535404 48 H 9.716678 8.764518 4.630725 10.951182 10.098768 21 22 23 24 25 21 C 0.000000 22 C 6.886620 0.000000 23 C 4.793593 8.843800 0.000000 24 C 7.841142 2.537994 9.782996 0.000000 25 C 2.091132 7.715526 5.337652 8.014506 0.000000 26 C 8.966708 3.031831 11.090273 1.400496 9.217573 27 C 7.909711 3.763460 9.720908 1.400251 7.721227 28 C 9.996830 4.411924 12.188679 2.421671 10.036174 29 C 9.057193 4.946490 10.951176 2.421944 8.676076 30 C 10.038566 5.208145 12.127052 2.794187 9.791607 31 C 11.270387 6.619397 13.398714 4.229412 10.871944 32 H 4.832629 4.221263 4.845974 5.693921 5.970430 33 H 3.239214 3.840965 6.110761 4.615222 3.884411 34 H 2.644661 4.517350 5.147149 5.954875 4.136158 35 H 6.343077 4.880200 5.736281 4.917812 6.513315 36 H 6.020093 5.791855 4.338271 6.412945 6.495587 37 H 6.910553 4.657298 5.956010 5.393510 7.551901 38 H 3.705123 5.655915 5.087994 5.587548 3.185208 39 H 4.597519 7.261039 3.369265 7.389131 4.185262 40 H 4.720466 8.515674 2.161347 9.973198 6.024631 41 H 5.585713 9.420149 2.144185 9.811609 5.311007 42 H 1.080328 6.933986 4.875567 8.211526 3.150495 43 H 7.625558 1.079879 9.813999 2.942755 8.520034 44 H 3.135364 8.552886 5.900905 8.604890 1.080400 45 H 9.182632 2.744860 11.344055 2.162149 9.658270 46 H 7.219997 4.025243 8.806447 2.146489 6.912442 47 H 10.897018 5.075217 13.184303 3.404368 10.998716 48 H 9.324507 5.884778 11.092349 3.404938 8.705390 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804013 6.148831 8.073798 7.527295 8.390852 33 H 5.755546 4.825436 6.829800 6.063826 6.962693 34 H 7.021084 6.359840 8.228132 7.669784 8.514608 35 H 6.211743 4.761045 7.162933 5.941577 7.047782 36 H 7.669650 6.422038 8.738490 7.660630 8.735780 37 H 6.492820 5.654203 7.607141 6.900842 7.786325 38 H 6.946998 5.176115 7.788308 6.252180 7.487592 39 H 8.782159 6.970290 9.663021 8.043082 9.335690 40 H 11.150589 10.206549 12.381133 11.534265 12.557973 41 H 11.193345 9.448680 12.122100 10.523888 11.818860 42 H 9.268774 8.446165 10.381133 9.651307 10.555609 43 H 2.929749 4.299358 4.258229 5.300112 5.283170 44 H 9.811670 8.161097 10.522970 8.996805 10.151535 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083470 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276971 3.312119 0.000000 34 H 9.878850 2.593857 1.778320 0.000000 35 H 8.297129 3.058463 4.282404 4.730457 0.000000 36 H 10.023429 2.492837 4.743556 4.531041 1.775912 37 H 9.105237 2.474574 4.897819 4.856647 1.774433 38 H 8.654462 4.034883 2.571808 3.478961 3.480643 39 H 10.486076 4.305572 4.508529 4.617698 3.518800 40 H 13.917345 4.512091 6.141392 4.678333 6.463614 41 H 12.964205 5.796021 6.571735 6.158336 5.545966 42 H 11.835699 4.756156 3.632468 2.540784 6.741878 43 H 6.623140 5.156667 4.671458 5.291629 5.938302 44 H 11.136663 6.907503 4.774623 5.187816 7.120306 45 H 4.583693 6.828606 6.010714 7.074232 6.644204 46 H 4.597578 5.588898 4.280259 5.824820 3.959090 47 H 2.675653 8.947845 7.744574 9.086284 8.163134 48 H 2.675797 8.059319 6.514441 8.172843 6.186753 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979350 4.815214 0.000000 39 H 3.149889 4.689416 2.394789 0.000000 40 H 4.973063 6.181355 6.023026 4.948314 0.000000 41 H 4.518765 6.285524 4.734770 2.494155 4.297952 42 H 6.246212 7.042826 4.522369 5.255214 4.316969 43 H 6.830503 5.623972 6.644394 8.318911 9.355310 44 H 7.183251 8.308093 3.709123 4.560085 6.823449 45 H 7.949847 6.655691 7.499228 9.293973 11.201533 46 H 5.630078 5.099254 4.217432 5.943313 9.439512 47 H 9.706610 8.493295 8.834645 10.723913 13.291033 48 H 7.930789 7.348359 6.307396 8.008290 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043154 0.000000 43 H 10.463356 7.604950 0.000000 44 H 5.541778 4.166382 9.360373 0.000000 45 H 11.636925 9.362765 2.295586 10.334076 0.000000 46 H 8.425438 7.825685 4.765782 7.322295 4.294798 47 H 13.175174 11.234731 4.715166 11.495733 2.454999 48 H 10.459416 10.012231 6.316044 8.902896 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627301 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0277128966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855927796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2294 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3469 3239. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 -0.000003367 -0.000002214 2 9 0.000000344 -0.000002135 -0.000000459 3 9 -0.000000236 0.000001932 0.000000446 4 8 -0.000000161 0.000001630 0.000000612 5 7 0.000000223 -0.000000866 0.000002827 6 7 0.000000258 -0.000000341 -0.000001712 7 7 -0.000000046 0.000000557 0.000003889 8 7 0.000000122 -0.000000658 0.000005658 9 7 -0.000000281 0.000001963 -0.000000550 10 6 0.000000097 0.000000275 0.000000177 11 6 0.000000046 -0.000000565 -0.000001946 12 6 0.000000274 -0.000001260 0.000001668 13 6 0.000000006 0.000000659 0.000000232 14 6 -0.000000283 0.000001115 -0.000002990 15 6 0.000000027 -0.000000940 -0.000001518 16 6 -0.000000129 -0.000000846 0.000000226 17 6 -0.000000479 0.000002415 0.000000421 18 6 0.000000122 -0.000001535 -0.000001693 19 6 0.000000150 -0.000000138 0.000000008 20 6 -0.000000606 0.000002750 0.000000698 21 6 0.000000424 -0.000001494 0.000004352 22 6 0.000000532 -0.000003190 -0.000002130 23 6 -0.000000227 0.000001577 0.000000207 24 6 0.000000153 -0.000000777 -0.000001406 25 6 0.000000143 0.000000323 0.000005303 26 6 0.000000208 -0.000001786 -0.000001944 27 6 -0.000000164 0.000000959 -0.000000792 28 6 0.000000152 -0.000001029 -0.000001697 29 6 -0.000000215 0.000001571 -0.000000506 30 6 -0.000000103 0.000000663 -0.000001109 31 6 -0.000000397 0.000001175 -0.000000578 32 1 0.000000126 -0.000001330 -0.000002127 33 1 0.000000214 -0.000001400 0.000001533 34 1 0.000000450 -0.000002530 0.000001119 35 1 -0.000000385 0.000002144 -0.000002663 36 1 -0.000000351 0.000001695 -0.000002970 37 1 -0.000000208 0.000000703 -0.000004302 38 1 -0.000000276 0.000001704 0.000001875 39 1 -0.000000575 0.000003276 0.000000722 40 1 0.000000198 -0.000001159 -0.000000231 41 1 -0.000000648 0.000004085 0.000000915 42 1 0.000000535 -0.000002764 0.000003588 43 1 0.000000676 -0.000004294 -0.000002290 44 1 -0.000000201 0.000001566 0.000006319 45 1 0.000000442 -0.000002990 -0.000002538 46 1 -0.000000301 0.000001606 -0.000000436 47 1 0.000000276 -0.000001789 -0.000002047 48 1 -0.000000500 0.000002842 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000107 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= 1.00D-11 DEPred=-1.96D-11 R=-5.10D-01 Trust test=-5.10D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.91046421D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13920 -0.00000 0.00000 -0.00001 -0.00001 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84254 -0.00000 0.00000 -0.00002 -0.00002 -2.84256 D6 -0.75683 0.00000 0.00000 -0.00002 -0.00002 -0.75685 D7 1.35652 0.00000 0.00000 -0.00001 -0.00001 1.35651 D8 3.03735 -0.00000 0.00000 0.00000 0.00000 3.03736 D9 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02820 0.00000 0.00000 0.00003 0.00003 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0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.693376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702609 2.596026 2 9 0 -3.549739 -0.996940 1.767322 3 9 0 -6.992066 -0.956250 -1.398038 4 8 0 -0.814858 0.235618 -1.266422 5 7 0 -2.118010 2.018920 0.700423 6 7 0 1.555450 -1.053176 0.250004 7 7 0 -1.848192 2.725558 -0.421919 8 7 0 -3.657575 3.572036 0.624011 9 7 0 8.632078 0.992225 -1.669898 10 6 0 -1.513920 -0.222729 -0.135138 11 6 0 -0.878885 -1.581452 0.288205 12 6 0 -1.366045 0.817231 1.003275 13 6 0 -2.998720 -0.432970 -0.467665 14 6 0 -0.818761 -2.562037 -0.887500 15 6 0 0.489171 -1.409242 0.897560 16 6 0 -3.943088 -0.804530 0.487827 17 6 0 -3.470893 -0.248754 -1.767167 18 6 0 2.658565 -0.984786 1.075104 19 6 0 -5.286271 -0.986599 0.208975 20 6 0 -4.810131 -0.420901 -2.100110 21 6 0 -3.202423 2.529629 1.300684 22 6 0 2.416981 -1.301256 2.383378 23 6 0 -5.695602 -0.786911 -1.100037 24 6 0 3.953524 -0.574082 0.498792 25 6 0 -2.798488 3.644445 -0.421773 26 6 0 5.151762 -0.726300 1.207627 27 6 0 3.989680 -0.017043 -0.785382 28 6 0 6.357027 -0.323100 0.655863 29 6 0 5.189587 0.387655 -1.348644 30 6 0 6.378894 0.237047 -0.626875 31 6 0 7.624979 0.654422 -1.203887 32 1 0 -1.530678 -1.998296 1.060815 33 1 0 -0.311730 1.081047 1.105875 34 1 0 -1.733456 0.429162 1.952138 35 1 0 -0.159690 -2.178691 -1.667196 36 1 0 -1.814744 -2.714467 -1.309976 37 1 0 -0.436461 -3.527446 -0.547879 38 1 0 -1.011859 1.182615 -1.366716 39 1 0 -2.757873 0.030857 -2.532848 40 1 0 -5.983272 -1.271839 0.986469 41 1 0 -5.164110 -0.275470 -3.113362 42 1 0 -3.611547 2.120407 2.212968 43 1 0 3.101839 -1.308124 3.218279 44 1 0 -2.866394 4.390508 -1.200261 45 1 0 5.152423 -1.174105 2.195112 46 1 0 3.063264 0.096638 -1.335598 47 1 0 7.280164 -0.445725 1.210631 48 1 0 5.209141 0.820626 -2.342302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600375 4.266424 6.292518 0.000000 5 N 5.073533 3.504787 6.083716 2.957508 0.000000 6 N 2.560130 5.326197 8.705486 3.094979 4.809882 7 N 5.960926 4.641662 6.400622 2.825025 1.353436 8 N 7.158788 4.711086 5.976026 4.773516 2.188210 9 N 9.348244 12.812803 15.747519 9.485771 11.056081 10 C 3.851186 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108520 6.372227 2.392219 3.829887 12 C 3.662974 2.939983 6.368960 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419562 2.855144 14 C 3.920984 4.117748 6.399133 2.823203 5.019434 15 C 1.745161 4.152020 7.838615 3.014776 4.311445 16 C 5.233938 1.352351 3.588283 3.734316 3.368675 17 C 6.250857 3.613670 3.610466 2.745886 3.614090 18 C 2.534430 6.246787 9.962526 4.363118 5.654937 19 C 6.542091 2.333259 2.343746 4.864581 4.394604 20 C 7.399410 4.108216 2.353794 4.133795 4.587290 21 C 5.942288 3.574223 5.813420 4.189628 1.340555 22 C 1.715644 6.006153 10.146344 5.111536 5.867031 23 C 7.497143 3.587561 1.341007 4.989481 4.890144 24 C 3.981741 7.621478 11.115303 5.148695 6.605138 25 C 7.097825 5.186422 6.301237 4.033401 2.089188 26 C 4.705952 8.723682 12.422356 6.530448 7.787367 27 C 4.968843 8.019933 11.038850 4.835165 6.607317 28 C 6.079920 9.991667 13.521009 7.446024 8.792799 29 C 6.287150 9.380946 12.255659 6.006932 7.762775 30 C 6.759634 10.287500 13.446235 7.222125 8.782607 31 C 8.190716 11.680300 14.706801 8.450453 10.020684 32 H 2.775466 2.361879 6.079357 3.304361 4.075888 33 H 3.335173 3.903876 7.419370 2.568205 2.075246 34 H 3.345012 2.316637 6.387177 3.352672 2.059613 35 H 4.387738 4.968388 6.946091 2.533526 5.201979 36 H 4.787814 3.928087 5.468432 3.115232 5.151566 37 H 3.827767 4.632075 7.092939 3.849694 5.928579 38 H 5.213097 4.584047 6.351268 0.972456 2.489185 39 H 6.457837 4.491646 4.493391 2.328320 3.849139 40 H 6.948553 2.570484 2.608282 5.836134 5.084404 41 H 8.352196 5.191126 2.597541 4.752725 5.393321 42 H 5.821936 3.149647 5.825212 4.845622 2.128084 43 H 2.452566 6.815101 11.105005 6.151114 6.682489 44 H 8.044074 6.188546 6.756338 4.634252 3.130033 45 H 4.439708 8.714471 12.666760 7.041163 8.080142 46 H 4.897778 7.386191 10.110496 3.881227 5.889495 47 H 6.780732 10.858201 14.517656 8.492903 9.729361 48 H 7.108161 9.844315 12.366017 6.147220 8.023792 6 7 8 9 10 6 N 0.000000 7 N 5.129824 0.000000 8 N 6.979118 2.254852 0.000000 9 N 7.612381 10.695699 12.765305 0.000000 10 C 3.202969 2.981002 4.424003 10.333097 0.000000 11 C 2.491290 4.471484 5.864496 10.045716 1.558402 12 C 3.549785 2.430094 3.603318 10.350795 1.548989 13 C 4.651900 3.361860 4.203084 11.779305 1.536036 14 C 3.034380 5.406955 6.926065 10.127354 2.553754 15 C 1.297330 4.929591 6.487177 8.869376 2.546891 16 C 5.509293 4.204491 4.387982 12.884832 2.574380 17 C 5.475418 3.645461 4.511211 12.166816 2.548321 18 C 1.379249 6.026491 7.801393 6.864872 4.410788 19 C 6.842169 5.098875 4.858607 14.183313 3.864265 20 C 6.814941 4.635689 4.969182 13.523128 3.842576 21 C 6.047957 2.199929 1.323503 12.298105 3.533851 22 C 2.314101 6.502047 7.984020 7.766372 4.791464 23 C 7.380466 5.253556 5.111391 14.448962 4.328487 24 C 2.458086 6.737599 8.668033 5.389379 5.515275 25 C 6.440164 1.321899 1.355336 11.800421 4.085011 26 C 3.735953 7.973086 9.819405 4.831778 6.818205 27 C 2.840962 6.460241 8.564367 4.832479 5.545695 28 C 4.873692 8.819385 10.745481 3.509288 7.911231 29 C 4.223579 7.473616 9.607493 3.509909 6.839749 30 C 5.069438 8.597653 10.649769 2.595193 7.921472 31 C 6.470616 9.728415 11.796174 1.159968 9.242895 32 H 3.327890 4.961261 5.978552 10.939910 2.140846 33 H 2.962057 2.720163 4.199035 9.365069 2.164533 34 H 3.988921 3.304958 3.917117 10.994567 2.197699 35 H 2.807873 5.334174 7.110252 9.346117 2.829652 36 H 4.068370 5.512135 6.830553 11.090771 2.771191 37 H 3.275110 6.411623 7.883625 10.194349 3.500347 38 H 3.768769 1.993181 4.083153 9.650580 1.934901 39 H 5.246347 3.541887 4.828579 11.462980 2.713069 40 H 7.577766 5.921286 5.385478 15.026335 4.725859 41 H 7.554439 5.219708 5.571437 13.929302 4.711315 42 H 6.373595 3.227732 2.152703 12.894022 3.924783 43 H 3.356631 7.350132 8.731315 7.731069 5.807644 44 H 7.161681 2.101098 2.150310 11.999323 4.923985 45 H 4.091000 8.429996 10.129672 5.633764 7.125679 46 H 2.471782 5.645213 7.815889 5.650268 4.742753 47 H 5.836450 9.800466 11.667075 3.491822 8.899255 48 H 4.855990 7.557949 9.746175 3.492574 7.152602 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900032 3.870701 2.495208 0.000000 16 C 3.167459 3.088194 1.393862 3.839502 4.492046 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410206 5.889780 4.293173 2.217647 19 C 4.448053 4.387811 2.448925 4.862397 5.831681 20 C 4.744009 4.798509 2.438489 4.688914 6.168098 21 C 4.829589 2.528447 3.456233 6.032832 5.413417 22 C 3.915481 4.550160 6.181600 4.770559 2.436343 23 C 5.075360 5.073683 2.792551 5.194211 6.529097 24 C 4.940782 5.521601 7.020517 5.352428 3.585841 25 C 5.612392 3.475025 4.082587 6.531206 6.171637 26 C 6.159978 6.701198 8.326044 6.588371 4.722532 27 C 5.225217 5.707810 7.007972 5.441372 4.126025 28 C 7.353710 7.814532 9.423609 7.673770 5.972426 29 C 6.586578 6.977992 8.276347 6.709216 5.510734 30 C 7.537883 7.935874 9.402868 7.727163 6.302620 31 C 8.918587 9.259406 10.704552 9.041154 7.719751 32 H 1.093397 2.820922 2.634700 2.149548 2.110314 33 H 2.842384 1.091653 3.462397 4.183621 2.624191 34 H 2.746185 1.089004 2.863496 4.224628 3.071146 35 H 2.167379 4.190735 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447441 37 H 2.163717 4.705999 4.018382 1.092479 2.726330 38 H 3.224362 2.424008 2.714042 3.780126 3.754699 39 H 3.753462 3.880688 2.130288 3.631863 4.938105 40 H 5.161221 5.067867 3.424289 5.643452 6.474512 41 H 5.624892 5.706662 3.422490 5.391189 7.023712 42 H 4.987576 2.864245 3.752477 6.271988 5.568178 43 H 4.950375 5.420828 7.181149 5.813848 3.495997 44 H 6.467614 4.458131 4.880589 7.254551 7.021238 45 H 6.338683 6.919271 8.607020 6.861770 4.846117 46 H 4.581840 5.060470 6.146661 4.726464 3.725671 47 H 8.289199 8.740423 10.415004 8.629804 6.866147 48 H 7.053624 7.377396 8.512036 7.063602 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796360 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756148 1.390698 8.135193 2.424581 0.000000 21 C 3.510831 4.147675 6.837630 4.230616 4.780769 22 C 6.655097 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634959 1.385980 1.384979 24 C 7.899981 7.769323 1.475714 9.253539 9.142177 25 C 4.683039 4.173634 7.310941 5.294665 4.836379 26 C 9.123624 9.133873 2.510061 10.488928 10.501128 27 C 8.072794 7.528462 2.483908 9.379342 8.906642 28 C 10.312729 10.122481 3.780505 11.670747 11.502624 29 C 9.391468 8.693911 3.763538 10.679810 10.060458 30 C 10.434115 9.927466 4.269714 11.758913 11.304760 31 C 11.781792 11.146811 5.704916 13.091582 12.513652 32 H 2.751929 3.850041 4.310123 3.981663 4.820210 33 H 4.138133 4.472478 3.618186 5.461287 5.724491 34 H 2.923811 4.160708 4.696626 4.203034 5.158415 35 H 4.565801 3.833890 4.109523 5.587749 4.990374 36 H 3.377840 3.005261 5.356388 4.164642 3.854491 37 H 4.558881 4.630795 4.321849 5.527151 5.584714 38 H 3.997521 2.873331 4.912446 5.045680 4.187600 39 H 3.350684 1.082981 6.586855 3.865954 2.145485 40 H 2.151598 3.865393 8.647058 1.082437 3.409886 41 H 3.839188 2.163316 8.901721 3.399786 1.083112 42 H 3.411933 4.634025 7.088813 4.058840 5.147572 43 H 7.572316 8.317317 2.212293 8.917381 9.574534 44 H 5.567524 4.712702 8.037179 6.062593 5.266640 45 H 9.261734 9.535067 2.740362 10.627617 10.875142 46 H 7.295611 6.557496 2.672965 8.560014 7.927336 47 H 11.252225 11.157568 4.654904 12.617890 12.535424 48 H 9.716689 8.764551 4.630725 10.951199 10.098805 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793625 8.843797 0.000000 24 C 7.841150 2.537993 9.783006 0.000000 25 C 2.091132 7.715565 5.337624 8.014554 0.000000 26 C 8.966724 3.031830 11.090280 1.400496 9.217637 27 C 7.909713 3.763459 9.720926 1.400251 7.721265 28 C 9.996847 4.411923 12.188691 2.421671 10.036243 29 C 9.057197 4.946489 10.951199 2.421943 8.676123 30 C 10.038579 5.208143 12.127071 2.794186 9.791669 31 C 11.270400 6.619395 13.398736 4.229411 10.872011 32 H 4.832637 4.221261 4.845960 5.693920 5.970422 33 H 3.239205 3.840995 6.110761 4.615235 3.884416 34 H 2.644659 4.517349 5.147155 5.954869 4.136157 35 H 6.343092 4.880192 5.736292 4.917805 6.513314 36 H 6.020112 5.791849 4.338273 6.412941 6.495569 37 H 6.910564 4.657287 5.956004 5.393501 7.551894 38 H 3.705137 5.655949 5.087986 5.587588 3.185211 39 H 4.597549 7.261055 3.369264 7.389158 4.185250 40 H 4.720489 8.515660 2.161347 9.973195 6.024603 41 H 5.585749 9.420155 2.144185 9.811630 5.310984 42 H 1.080328 6.933972 4.875632 8.211514 3.150494 43 H 7.625566 1.079879 9.813995 2.942753 8.520082 44 H 3.135364 8.552935 5.900859 8.604953 1.080400 45 H 9.182652 2.744859 11.344055 2.162149 9.658338 46 H 7.219990 4.025241 8.806468 2.146489 6.912463 47 H 10.897040 5.075216 13.184313 3.404368 10.998794 48 H 9.324508 5.884776 11.092377 3.404938 8.705430 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148834 8.073795 7.527298 8.390851 33 H 5.755571 4.825430 6.829822 6.063822 6.962701 34 H 7.021084 6.359827 8.228132 7.669773 8.514602 35 H 6.211728 4.761049 7.162920 5.941579 7.047776 36 H 7.669637 6.422042 8.738478 7.660633 8.735775 37 H 6.492800 5.654207 7.607123 6.900844 7.786316 38 H 6.947044 5.176149 7.788356 6.252217 7.487636 39 H 8.782185 6.970324 9.663053 8.043119 9.335726 40 H 11.150584 10.206554 12.381131 11.534273 12.557977 41 H 11.193365 9.448712 12.122126 10.523925 11.818894 42 H 9.268766 8.446149 10.381126 9.651293 10.555599 43 H 2.929749 4.299355 4.258227 5.300108 5.283167 44 H 9.811752 8.161151 10.523060 8.996871 10.151619 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276978 3.312132 0.000000 34 H 9.878844 2.593863 1.778320 0.000000 35 H 8.297124 3.058463 4.282398 4.730457 0.000000 36 H 10.023425 2.492838 4.743554 4.531048 1.775913 37 H 9.105229 2.474572 4.897823 4.856648 1.774434 38 H 8.654506 4.034882 2.571809 3.478964 3.480640 39 H 10.486115 4.305564 4.508528 4.617703 3.518808 40 H 13.917351 4.512080 6.141394 4.678339 6.463624 41 H 12.964244 5.796008 6.571734 6.158343 5.545978 42 H 11.835689 4.756173 3.632453 2.540781 6.741901 43 H 6.623137 5.156666 4.671493 5.291631 5.938294 44 H 11.136753 6.907490 4.774631 5.187816 7.120299 45 H 4.583693 6.828598 6.010750 7.074237 6.644183 46 H 4.597578 5.588903 4.280237 5.824801 3.959105 47 H 2.675653 8.947841 7.744602 9.086287 8.163118 48 H 2.675797 8.059323 6.514427 8.172828 6.186762 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815211 0.000000 39 H 3.149875 4.689412 2.394781 0.000000 40 H 4.973074 6.181352 6.023020 4.948314 0.000000 41 H 4.518757 6.285517 4.734762 2.494155 4.297952 42 H 6.246250 7.042847 4.522385 5.255260 4.317026 43 H 6.830496 5.623958 6.644432 8.318929 9.355295 44 H 7.183222 8.308079 3.709122 4.560058 6.823408 45 H 7.949828 6.655662 7.499274 9.293994 11.201521 46 H 5.630091 5.099270 4.217456 5.943347 9.439520 47 H 9.706595 8.493272 8.834696 10.723944 13.291029 48 H 7.930797 7.348368 6.307428 8.008331 11.862936 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463364 7.604935 0.000000 44 H 5.541733 4.166382 9.360434 0.000000 45 H 11.636937 9.362760 2.295588 10.334162 0.000000 46 H 8.425473 7.825666 4.765778 7.322328 4.294798 47 H 13.175199 11.234726 4.715165 11.495834 2.455000 48 H 10.459460 10.012215 6.316040 8.902954 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0266849816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845649070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000524 -0.000003308 -0.000002189 2 9 0.000000381 -0.000002264 -0.000000306 3 9 -0.000000384 0.000001936 0.000000392 4 8 -0.000000380 0.000001471 0.000000570 5 7 0.000000366 -0.000000777 0.000003525 6 7 -0.000000160 -0.000000370 -0.000001483 7 7 -0.000000333 0.000000593 0.000004125 8 7 0.000000267 -0.000000709 0.000005325 9 7 -0.000000340 0.000001837 -0.000000479 10 6 -0.000000027 0.000000114 0.000000137 11 6 -0.000000064 -0.000000192 -0.000001597 12 6 0.000000315 -0.000001372 0.000001374 13 6 -0.000000160 0.000000608 0.000000237 14 6 -0.000000200 0.000001152 -0.000002978 15 6 0.000000277 -0.000001442 -0.000002075 16 6 0.000000260 -0.000000331 -0.000000254 17 6 -0.000000375 0.000002270 0.000000589 18 6 0.000000338 -0.000001417 -0.000001653 19 6 -0.000000144 -0.000000199 -0.000000109 20 6 -0.000000352 0.000002804 0.000000612 21 6 0.000000294 -0.000001770 0.000003827 22 6 0.000000445 -0.000003227 -0.000002113 23 6 -0.000000225 0.000001456 0.000000540 24 6 0.000000043 -0.000000773 -0.000001557 25 6 0.000000061 0.000000757 0.000005356 26 6 0.000000272 -0.000001649 -0.000001953 27 6 -0.000000157 0.000000800 -0.000000747 28 6 0.000000156 -0.000001021 -0.000001837 29 6 -0.000000226 0.000001585 -0.000000483 30 6 -0.000000045 0.000000552 -0.000000860 31 6 -0.000000288 0.000001404 -0.000000756 32 1 0.000000238 -0.000001382 -0.000002075 33 1 0.000000353 -0.000001505 0.000001611 34 1 0.000000438 -0.000002455 0.000000974 35 1 -0.000000423 0.000002087 -0.000002636 36 1 -0.000000342 0.000001687 -0.000002958 37 1 -0.000000181 0.000000656 -0.000004323 38 1 -0.000000309 0.000001775 0.000001816 39 1 -0.000000461 0.000003329 0.000000790 40 1 0.000000209 -0.000001141 -0.000000182 41 1 -0.000000690 0.000004100 0.000000881 42 1 0.000000556 -0.000002802 0.000003670 43 1 0.000000665 -0.000004199 -0.000002223 44 1 -0.000000136 0.000001612 0.000006430 45 1 0.000000474 -0.000002974 -0.000002497 46 1 -0.000000288 0.000001616 -0.000000427 47 1 0.000000239 -0.000001770 -0.000002054 48 1 -0.000000481 0.000002846 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006430 RMS 0.000001756 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 0.000000069 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -9.09D-12 DEPred=-3.69D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.00625184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826010D-03 Quartic linear search produced a step of -0.47133. Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 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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=-7.403613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702610 2.596029 2 9 0 -3.549744 -0.996946 1.767321 3 9 0 -6.992064 -0.956241 -1.398047 4 8 0 -0.814856 0.235615 -1.266415 5 7 0 -2.118005 2.018919 0.700430 6 7 0 1.555449 -1.053180 0.250005 7 7 0 -1.848169 2.725566 -0.421901 8 7 0 -3.657576 3.572027 0.623999 9 7 0 8.632072 0.992230 -1.669907 10 6 0 -1.513920 -0.222732 -0.135133 11 6 0 -0.878887 -1.581456 0.288210 12 6 0 -1.366045 0.817226 1.003282 13 6 0 -2.998719 -0.432970 -0.467663 14 6 0 -0.818766 -2.562042 -0.887494 15 6 0 0.489170 -1.409248 0.897563 16 6 0 -3.943090 -0.804531 0.487825 17 6 0 -3.470889 -0.248750 -1.767166 18 6 0 2.658565 -0.984787 1.075104 19 6 0 -5.286273 -0.986597 0.208969 20 6 0 -4.810126 -0.420893 -2.100112 21 6 0 -3.202433 2.529617 1.300672 22 6 0 2.416981 -1.301255 2.383379 23 6 0 -5.695601 -0.786905 -1.100043 24 6 0 3.953522 -0.574081 0.498791 25 6 0 -2.798468 3.644450 -0.421766 26 6 0 5.151760 -0.726288 1.207627 27 6 0 3.989676 -0.017052 -0.785388 28 6 0 6.357024 -0.323087 0.655861 29 6 0 5.189582 0.387648 -1.348652 30 6 0 6.378890 0.237051 -0.626881 31 6 0 7.624973 0.654427 -1.203895 32 1 0 -1.530678 -1.998299 1.060821 33 1 0 -0.311729 1.081038 1.105886 34 1 0 -1.733461 0.429157 1.952143 35 1 0 -0.159699 -2.178695 -1.667194 36 1 0 -1.814750 -2.714474 -1.309966 37 1 0 -0.436462 -3.527450 -0.547875 38 1 0 -1.011849 1.182614 -1.366705 39 1 0 -2.757867 0.030863 -2.532844 40 1 0 -5.983276 -1.271839 0.986462 41 1 0 -5.164103 -0.275458 -3.113364 42 1 0 -3.611573 2.120386 2.212945 43 1 0 3.101840 -1.308120 3.218280 44 1 0 -2.866361 4.390520 -1.200249 45 1 0 5.152422 -1.174085 2.195116 46 1 0 3.063260 0.096621 -1.335605 47 1 0 7.280161 -0.445703 1.210631 48 1 0 5.209135 0.820613 -2.342313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600371 4.266424 6.292516 0.000000 5 N 5.073529 3.504793 6.083719 2.957507 0.000000 6 N 2.560130 5.326200 8.705484 3.094975 4.809879 7 N 5.960916 4.641675 6.400643 2.825030 1.353436 8 N 7.158788 4.711086 5.976010 4.773507 2.188211 9 N 9.348245 12.812806 15.747510 9.485763 11.056072 10 C 3.851184 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108520 6.372228 2.392219 3.829888 12 C 3.662970 2.939985 6.368960 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920986 4.117744 6.399131 2.823204 5.019435 15 C 1.745161 4.152024 7.838616 3.014774 4.311445 16 C 5.233942 1.352351 3.588283 3.734315 3.368680 17 C 6.250858 3.613670 3.610466 2.745883 3.614090 18 C 2.534430 6.246792 9.962526 4.363111 5.654931 19 C 6.542097 2.333259 2.343746 4.864580 4.394609 20 C 7.399412 4.108216 2.353794 4.133792 4.587291 21 C 5.942291 3.574218 5.813398 4.189619 1.340555 22 C 1.715644 6.006159 10.146347 5.111530 5.867024 23 C 7.497148 3.587561 1.341007 4.989479 4.890147 24 C 3.981741 7.621482 11.115300 5.148688 6.605130 25 C 7.097818 5.186432 6.301248 4.033399 2.089188 26 C 4.705953 8.723685 12.422354 6.530440 7.787355 27 C 4.968843 8.019936 11.038843 4.835158 6.607314 28 C 6.079920 9.991671 13.521005 7.446016 8.792787 29 C 6.287150 9.380949 12.255651 6.006925 7.762770 30 C 6.759634 10.287503 13.446228 7.222117 8.782598 31 C 8.190717 11.680302 14.706792 8.450445 10.020674 32 H 2.775466 2.361880 6.079363 3.304361 4.075889 33 H 3.335162 3.903877 7.419371 2.568207 2.075246 34 H 3.345013 2.316638 6.387176 3.352673 2.059612 35 H 4.387742 4.968383 6.946082 2.533525 5.201978 36 H 4.787814 3.928079 5.468430 3.115239 5.151569 37 H 3.827769 4.632074 7.092942 3.849694 5.928580 38 H 5.213088 4.584050 6.351272 0.972456 2.489184 39 H 6.457835 4.491646 4.493391 2.328317 3.849136 40 H 6.948561 2.570483 2.608283 5.836132 5.084410 41 H 8.352197 5.191126 2.597541 4.752722 5.393321 42 H 5.821944 3.149629 5.825171 4.845610 2.128084 43 H 2.452565 6.815107 11.105008 6.151107 6.682480 44 H 8.044065 6.188560 6.756360 4.634252 3.130034 45 H 4.439709 8.714476 12.666761 7.041155 8.080128 46 H 4.897778 7.386194 10.110488 3.881223 5.889497 47 H 6.780733 10.858205 14.517653 8.492894 9.729346 48 H 7.108161 9.844316 12.366006 6.147214 8.023789 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979115 2.254852 0.000000 9 N 7.612382 10.695672 12.765296 0.000000 10 C 3.202967 2.981010 4.423996 10.333093 0.000000 11 C 2.491290 4.471489 5.864491 10.045716 1.558402 12 C 3.549785 2.430094 3.603318 10.350793 1.548989 13 C 4.651898 3.361877 4.203073 11.779299 1.536036 14 C 3.034380 5.406963 6.926057 10.127356 2.553754 15 C 1.297330 4.929587 6.487176 8.869376 2.546890 16 C 5.509293 4.204507 4.387975 12.884830 2.574380 17 C 5.475414 3.645479 4.511193 12.166805 2.548321 18 C 1.379249 6.026474 7.801390 6.864872 4.410785 19 C 6.842169 5.098894 4.858597 14.183309 3.864265 20 C 6.814938 4.635708 4.969162 13.523116 3.842575 21 C 6.047957 2.199929 1.323503 12.298106 3.533842 22 C 2.314100 6.502030 7.984018 7.766373 4.791461 23 C 7.380464 5.253576 5.111375 14.448953 4.328487 24 C 2.458086 6.737578 8.668028 5.389379 5.515272 25 C 6.440155 1.321899 1.355336 11.800397 4.085012 26 C 3.735954 7.973059 9.819396 4.831778 6.818201 27 C 2.840962 6.460225 8.564364 4.832479 5.545693 28 C 4.873693 8.819356 10.745471 3.509287 7.911226 29 C 4.223578 7.473597 9.607488 3.509909 6.839746 30 C 5.069438 8.597628 10.649761 2.595193 7.921468 31 C 6.470616 9.728389 11.796164 1.159968 9.242890 32 H 3.327890 4.961267 5.978548 10.939910 2.140846 33 H 2.962056 2.720157 4.199039 9.365067 2.164533 34 H 3.988925 3.304957 3.917119 10.994570 2.197698 35 H 2.807876 5.334179 7.110240 9.346122 2.829650 36 H 4.068371 5.512152 6.830544 11.090775 2.771193 37 H 3.275108 6.411630 7.883619 10.194350 3.500348 38 H 3.768759 1.993185 4.083145 9.650563 1.934901 39 H 5.246341 3.541900 4.828559 11.462966 2.713068 40 H 7.577767 5.921305 5.385471 15.026333 4.725859 41 H 7.554435 5.219726 5.571414 13.929287 4.711314 42 H 6.373599 3.227732 2.152703 12.894033 3.924770 43 H 3.356631 7.350111 8.731314 7.731070 5.807640 44 H 7.161670 2.101098 2.150310 11.999288 4.923989 45 H 4.091001 8.429966 10.129662 5.633763 7.125675 46 H 2.471781 5.645205 7.815890 5.650269 4.742752 47 H 5.836450 9.800434 11.667064 3.491822 8.899250 48 H 4.855989 7.557934 9.746171 3.492575 7.152599 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075939 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839499 4.492048 17 C 3.566392 3.638963 1.394844 3.627520 4.912190 18 C 3.672707 4.410204 5.889778 4.293175 2.217647 19 C 4.448055 4.387812 2.448925 4.862394 5.831684 20 C 4.744010 4.798508 2.438489 4.688914 6.168098 21 C 4.829583 2.528447 3.456216 6.032821 5.413418 22 C 3.915481 4.550156 6.181599 4.770561 2.436343 23 C 5.075361 5.073683 2.792551 5.194209 6.529099 24 C 4.940782 5.521598 7.020513 5.352430 3.585841 25 C 5.612393 3.475025 4.082593 6.531207 6.171634 26 C 6.159979 6.701193 8.326040 6.588377 4.722533 27 C 5.225216 5.707812 7.007968 5.441371 4.126024 28 C 7.353711 7.814526 9.423604 7.673775 5.972426 29 C 6.586577 6.977992 8.276342 6.709216 5.510733 30 C 7.537883 7.935871 9.402863 7.727165 6.302620 31 C 8.918587 9.259403 10.704546 9.041157 7.719751 32 H 1.093397 2.820921 2.634703 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183621 2.624188 34 H 2.746186 1.089004 2.863495 4.224628 3.071150 35 H 2.167379 4.190735 3.542099 1.090530 2.755187 36 H 2.171114 4.245628 2.704906 1.092567 3.447440 37 H 2.163717 4.705999 4.018383 1.092479 2.726328 38 H 3.224362 2.424006 2.714046 3.780129 3.754692 39 H 3.753464 3.880686 2.130288 3.631866 4.938103 40 H 5.161222 5.067868 3.424289 5.643448 6.474515 41 H 5.624893 5.706661 3.422489 5.391189 7.023711 42 H 4.987566 2.864246 3.752449 6.271971 5.568181 43 H 4.950374 5.420822 7.181148 5.813850 3.495997 44 H 6.467617 4.458131 4.880601 7.254556 7.021233 45 H 6.338685 6.919264 8.607018 6.861778 4.846119 46 H 4.581838 5.060475 6.146656 4.726459 3.725670 47 H 8.289201 8.740415 10.414999 8.629810 6.866147 48 H 7.053623 7.377399 8.512030 7.063600 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796356 0.000000 19 C 1.383853 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510817 4.147652 6.837632 4.230599 4.780744 22 C 6.655100 7.280234 1.367515 8.010443 8.550310 23 C 2.364938 2.384115 8.634958 1.385980 1.384979 24 C 7.899981 7.769317 1.475714 9.253539 9.142171 25 C 4.683049 4.173638 7.310928 5.294677 4.836386 26 C 9.123625 9.133866 2.510062 10.488928 10.501122 27 C 8.072792 7.528453 2.483908 9.379339 8.906633 28 C 10.312728 10.122473 3.780505 11.670747 11.502617 29 C 9.391466 8.693901 3.763538 10.679806 10.060446 30 C 10.434113 9.927456 4.269714 11.758911 11.304750 31 C 11.781789 11.146800 5.704917 13.091578 12.513641 32 H 2.751933 3.850046 4.310124 3.981668 4.820216 33 H 4.138133 4.472477 3.618180 5.461287 5.724490 34 H 2.923811 4.160706 4.696629 4.203033 5.158413 35 H 4.565795 3.833884 4.109528 5.587741 4.990366 36 H 3.377835 3.005266 5.356390 4.164636 3.854493 37 H 4.558882 4.630799 4.321849 5.527153 5.584718 38 H 3.997525 2.873334 4.912432 5.045685 4.187604 39 H 3.350684 1.082981 6.586848 3.865955 2.145485 40 H 2.151598 3.865393 8.647061 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411903 4.633992 7.088822 4.058803 5.147532 43 H 7.572319 8.317314 2.212293 8.917386 9.574532 44 H 5.567539 4.712714 8.037162 6.062612 5.266657 45 H 9.261736 9.535063 2.740363 10.627619 10.875139 46 H 7.295609 6.557487 2.672965 8.560010 7.927326 47 H 11.252224 11.157560 4.654904 12.617890 12.535416 48 H 9.716686 8.764539 4.630725 10.951193 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793603 8.843798 0.000000 24 C 7.841151 2.537993 9.783002 0.000000 25 C 2.091132 7.715553 5.337635 8.014537 0.000000 26 C 8.966723 3.031830 11.090277 1.400496 9.217614 27 C 7.909716 3.763459 9.720919 1.400251 7.721251 28 C 9.996846 4.411923 12.188687 2.421671 10.036218 29 C 9.057200 4.946489 10.951191 2.421943 8.676106 30 C 10.038579 5.208144 12.127064 2.794186 9.791646 31 C 11.270400 6.619396 13.398728 4.229412 10.871986 32 H 4.832630 4.221261 4.845966 5.693920 5.970425 33 H 3.239212 3.840986 6.110761 4.615231 3.884414 34 H 2.644660 4.517351 5.147154 5.954872 4.136157 35 H 6.343080 4.880197 5.736283 4.917811 6.513310 36 H 6.020099 5.791850 4.338271 6.412943 6.495577 37 H 6.910556 4.657288 5.956007 5.393501 7.551896 38 H 3.705129 5.655936 5.087990 5.587572 3.185209 39 H 4.597527 7.261049 3.369265 7.389148 4.185249 40 H 4.720475 8.515666 2.161347 9.973196 6.024617 41 H 5.585723 9.420153 2.144185 9.811622 5.310989 42 H 1.080328 6.933984 4.875592 8.211525 3.150495 43 H 7.625570 1.079879 9.813997 2.942753 8.520066 44 H 3.135364 8.552918 5.900878 8.604929 1.080400 45 H 9.182649 2.744859 11.344055 2.162149 9.658313 46 H 7.219996 4.025242 8.806461 2.146489 6.912456 47 H 10.897037 5.075216 13.184309 3.404368 10.998765 48 H 9.324511 5.884777 11.092367 3.404938 8.705415 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755562 4.825433 6.829814 6.063824 6.962699 34 H 7.021084 6.359833 8.228133 7.669778 8.514605 35 H 6.211737 4.761050 7.162929 5.941581 7.047781 36 H 7.669643 6.422043 8.738484 7.660634 8.735779 37 H 6.492805 5.654203 7.607127 6.900841 7.786317 38 H 6.947026 5.176136 7.788337 6.252202 7.487619 39 H 8.782175 6.970311 9.663041 8.043105 9.335713 40 H 11.150586 10.206553 12.381132 11.534271 12.557976 41 H 11.193357 9.448700 12.122116 10.523911 11.818881 42 H 9.268777 8.446160 10.381136 9.651304 10.555610 43 H 2.929748 4.299356 4.258228 5.300109 5.283168 44 H 9.811721 8.161131 10.523026 8.996845 10.151587 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276976 3.312127 0.000000 34 H 9.878847 2.593862 1.778320 0.000000 35 H 8.297129 3.058463 4.282399 4.730457 0.000000 36 H 10.023428 2.492837 4.743556 4.531046 1.775912 37 H 9.105229 2.474574 4.897821 4.856649 1.774433 38 H 8.654489 4.034882 2.571807 3.478962 3.480639 39 H 10.486101 4.305568 4.508526 4.617701 3.518803 40 H 13.917349 4.512084 6.141395 4.678339 6.463616 41 H 12.964229 5.796014 6.571734 6.158340 5.545970 42 H 11.835700 4.756162 3.632463 2.540783 6.741885 43 H 6.623138 5.156666 4.671482 5.291632 5.938299 44 H 11.136719 6.907495 4.774628 5.187816 7.120298 45 H 4.583693 6.828601 6.010737 7.074235 6.644194 46 H 4.597578 5.588902 4.280246 5.824809 3.959101 47 H 2.675653 8.947842 7.744592 9.086286 8.163127 48 H 2.675797 8.059322 6.514433 8.172835 6.186761 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979342 4.815211 0.000000 39 H 3.149885 4.689416 2.394784 0.000000 40 H 4.973066 6.181353 6.023025 4.948314 0.000000 41 H 4.518762 6.285522 4.734766 2.494155 4.297952 42 H 6.246226 7.042834 4.522375 5.255229 4.316993 43 H 6.830498 5.623960 6.644417 8.318922 9.355301 44 H 7.183235 8.308084 3.709122 4.560064 6.823428 45 H 7.949836 6.655671 7.499256 9.293986 11.201526 46 H 5.630088 5.099261 4.217447 5.943334 9.439518 47 H 9.706602 8.493278 8.834676 10.723932 13.291031 48 H 7.930797 7.348362 6.307415 8.008316 11.862932 41 42 43 44 45 41 H 0.000000 42 H 6.043177 0.000000 43 H 10.463361 7.604950 0.000000 44 H 5.541748 4.166382 9.360413 0.000000 45 H 11.636932 9.362770 2.295586 10.334129 0.000000 46 H 8.425460 7.825677 4.765780 7.322315 4.294798 47 H 13.175190 11.234736 4.715165 11.495795 2.454999 48 H 10.459444 10.012226 6.316042 8.902931 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627300 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 3103.0271096714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849895652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2383 721. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003449 -0.000002281 2 9 0.000000369 -0.000002192 -0.000000410 3 9 -0.000000323 0.000001929 0.000000420 4 8 -0.000000182 0.000001655 0.000000620 5 7 0.000000085 -0.000000890 0.000003029 6 7 0.000000059 -0.000000421 -0.000001576 7 7 -0.000000113 0.000000428 0.000003849 8 7 0.000000320 -0.000000689 0.000005632 9 7 -0.000000233 0.000001934 -0.000000542 10 6 0.000000005 0.000000163 0.000000158 11 6 0.000000018 -0.000000374 -0.000001692 12 6 0.000000306 -0.000001290 0.000001460 13 6 -0.000000141 0.000000714 0.000000215 14 6 -0.000000235 0.000001099 -0.000003009 15 6 0.000000113 -0.000001077 -0.000001749 16 6 0.000000093 -0.000000579 0.000000027 17 6 -0.000000422 0.000002321 0.000000509 18 6 0.000000234 -0.000001485 -0.000001718 19 6 0.000000007 -0.000000161 -0.000000015 20 6 -0.000000450 0.000002762 0.000000642 21 6 0.000000471 -0.000001499 0.000004232 22 6 0.000000484 -0.000003132 -0.000002064 23 6 -0.000000241 0.000001535 0.000000339 24 6 0.000000095 -0.000000779 -0.000001478 25 6 0.000000010 0.000000458 0.000005358 26 6 0.000000303 -0.000001744 -0.000001956 27 6 -0.000000149 0.000000943 -0.000000815 28 6 0.000000138 -0.000001005 -0.000001826 29 6 -0.000000140 0.000001571 -0.000000419 30 6 0.000000020 0.000000669 -0.000001068 31 6 -0.000000591 0.000001185 -0.000000560 32 1 0.000000183 -0.000001368 -0.000002117 33 1 0.000000279 -0.000001410 0.000001610 34 1 0.000000416 -0.000002538 0.000001018 35 1 -0.000000406 0.000002106 -0.000002627 36 1 -0.000000346 0.000001701 -0.000002970 37 1 -0.000000213 0.000000683 -0.000004309 38 1 -0.000000305 0.000001767 0.000001816 39 1 -0.000000539 0.000003270 0.000000772 40 1 0.000000197 -0.000001146 -0.000000201 41 1 -0.000000682 0.000004082 0.000000899 42 1 0.000000567 -0.000002735 0.000003640 43 1 0.000000685 -0.000004239 -0.000002241 44 1 -0.000000166 0.000001565 0.000006344 45 1 0.000000460 -0.000003010 -0.000002527 46 1 -0.000000299 0.000001626 -0.000000418 47 1 0.000000241 -0.000001809 -0.000002061 48 1 -0.000000509 0.000002856 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000087 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= -1.05D-11 DEPred=-7.40D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.91700295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 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0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000038 0.000004 NO Predicted change in Energy=-6.594711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762548 -1.702624 2.596018 2 9 0 -3.549733 -0.996906 1.767331 3 9 0 -6.992075 -0.956255 -1.398013 4 8 0 -0.814864 0.235603 -1.266443 5 7 0 -2.117999 2.018921 0.700403 6 7 0 1.555448 -1.053177 0.250001 7 7 0 -1.848209 2.725542 -0.421955 8 7 0 -3.657547 3.572055 0.624023 9 7 0 8.632077 0.992251 -1.669869 10 6 0 -1.513920 -0.222734 -0.135151 11 6 0 -0.878888 -1.581457 0.288197 12 6 0 -1.366032 0.817232 1.003253 13 6 0 -2.998723 -0.432972 -0.467667 14 6 0 -0.818763 -2.562046 -0.887505 15 6 0 0.489168 -1.409249 0.897554 16 6 0 -3.943087 -0.804513 0.487835 17 6 0 -3.470901 -0.248776 -1.767170 18 6 0 2.658561 -0.984791 1.075102 19 6 0 -5.286272 -0.986582 0.208992 20 6 0 -4.810140 -0.420925 -2.100104 21 6 0 -3.202386 2.529652 1.300694 22 6 0 2.416976 -1.301269 2.383374 23 6 0 -5.695609 -0.786915 -1.100022 24 6 0 3.953521 -0.574081 0.498797 25 6 0 -2.798494 3.644441 -0.421790 26 6 0 5.151761 -0.726332 1.207620 27 6 0 3.989675 -0.017003 -0.785361 28 6 0 6.357027 -0.323126 0.655862 29 6 0 5.189582 0.387702 -1.348617 30 6 0 6.378892 0.237061 -0.626858 31 6 0 7.624978 0.654442 -1.203863 32 1 0 -1.530682 -1.998297 1.060807 33 1 0 -0.311714 1.081047 1.105840 34 1 0 -1.733434 0.429170 1.952122 35 1 0 -0.159689 -2.178704 -1.667201 36 1 0 -1.814745 -2.714474 -1.309983 37 1 0 -0.436467 -3.527456 -0.547880 38 1 0 -1.011875 1.182596 -1.366750 39 1 0 -2.757883 0.030819 -2.532859 40 1 0 -5.983271 -1.271808 0.986494 41 1 0 -5.164124 -0.275509 -3.113357 42 1 0 -3.611485 2.120445 2.212996 43 1 0 3.101834 -1.308139 3.218276 44 1 0 -2.866416 4.390495 -1.200285 45 1 0 5.152422 -1.174169 2.195091 46 1 0 3.063256 0.096702 -1.335569 47 1 0 7.280165 -0.445777 1.210622 48 1 0 5.209135 0.820704 -2.342261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447530 0.000000 3 F 8.754628 4.676620 0.000000 4 O 4.600387 4.266424 6.292517 0.000000 5 N 5.073540 3.504769 6.083719 2.957511 0.000000 6 N 2.560130 5.326192 8.705486 3.094985 4.809871 7 N 5.960946 4.641635 6.400599 2.825023 1.353436 8 N 7.158788 4.711070 5.976060 4.773533 2.188210 9 N 9.348243 12.812790 15.747530 9.485777 11.056057 10 C 3.851190 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108529 6.372224 2.392219 3.829887 12 C 3.662981 2.939976 6.368963 2.406990 1.449562 13 C 5.014513 2.369989 4.133549 2.419561 2.855143 14 C 3.920980 4.117768 6.399137 2.823199 5.019435 15 C 1.745161 4.152018 7.838611 3.014784 4.311443 16 C 5.233931 1.352351 3.588283 3.734316 3.368666 17 C 6.250854 3.613670 3.610466 2.745885 3.614099 18 C 2.534430 6.246778 9.962524 4.363127 5.654929 19 C 6.542082 2.333259 2.343746 4.864580 4.394598 20 C 7.399403 4.108216 2.353794 4.133794 4.587299 21 C 5.942282 3.574214 5.813459 4.189643 1.340555 22 C 1.715644 6.006143 10.146337 5.111549 5.867031 23 C 7.497134 3.587561 1.341007 4.989480 4.890146 24 C 3.981741 7.621468 11.115305 5.148704 6.605124 25 C 7.097837 5.186397 6.301233 4.033411 2.089188 26 C 4.705952 8.723673 12.422356 6.530461 7.787368 27 C 4.968842 8.019919 11.038856 4.835167 6.607281 28 C 6.079919 9.991658 13.521012 7.446036 8.792795 29 C 6.287149 9.380932 12.255669 6.006934 7.762738 30 C 6.759632 10.287488 13.446242 7.222132 8.782586 31 C 8.190715 11.680287 14.706810 8.450460 10.020661 32 H 2.775463 2.361890 6.079347 3.304361 4.075889 33 H 3.335190 3.903872 7.419373 2.568203 2.075248 34 H 3.345007 2.316631 6.387184 3.352671 2.059612 35 H 4.387734 4.968406 6.946103 2.533524 5.201980 36 H 4.787810 3.928115 5.468439 3.115223 5.151567 37 H 3.827759 4.632095 7.092939 3.849692 5.928580 38 H 5.213119 4.584039 6.351256 0.972456 2.489191 39 H 6.457835 4.491646 4.493391 2.328319 3.849154 40 H 6.948542 2.570484 2.608282 5.836133 5.084395 41 H 8.352189 5.191126 2.597541 4.752725 5.393334 42 H 5.821918 3.149652 5.825278 4.845639 2.128084 43 H 2.452567 6.815089 11.104996 6.151128 6.682490 44 H 8.044091 6.188518 6.756322 4.634260 3.130033 45 H 4.439708 8.714465 12.666755 7.041177 8.080157 46 H 4.897776 7.386176 10.110504 3.881222 5.889441 47 H 6.780732 10.858193 14.517658 8.492916 9.729366 48 H 7.108159 9.844299 12.366031 6.147218 8.023742 6 7 8 9 10 6 N 0.000000 7 N 5.129826 0.000000 8 N 6.979110 2.254852 0.000000 9 N 7.612382 10.695699 12.765273 0.000000 10 C 3.202966 2.980996 4.424014 10.333092 0.000000 11 C 2.491290 4.471481 5.864504 10.045718 1.558402 12 C 3.549769 2.430095 3.603318 10.350768 1.548989 13 C 4.651900 3.361842 4.203103 11.779306 1.536036 14 C 3.034384 5.406948 6.926081 10.127364 2.553754 15 C 1.297330 4.929597 6.487175 8.869377 2.546891 16 C 5.509291 4.204464 4.387986 12.884828 2.574380 17 C 5.475420 3.645450 4.511252 12.166828 2.548321 18 C 1.379249 6.026502 7.801381 6.864871 4.410787 19 C 6.842167 5.098847 4.858618 14.183312 3.864265 20 C 6.814943 4.635674 4.969227 13.523142 3.842576 21 C 6.047941 2.199929 1.323503 12.298063 3.533864 22 C 2.314101 6.502068 7.984011 7.766370 4.791466 23 C 7.380466 5.253533 5.111422 14.448970 4.328487 24 C 2.458086 6.737608 8.668014 5.389378 5.515273 25 C 6.440165 1.321899 1.355336 11.800413 4.085013 26 C 3.735951 7.973113 9.819400 4.831777 6.818207 27 C 2.840966 6.460224 8.564327 4.832479 5.545687 28 C 4.873691 8.819408 10.745470 3.509287 7.911231 29 C 4.223582 7.473600 9.607450 3.509908 6.839742 30 C 5.069439 8.597657 10.649742 2.595193 7.921468 31 C 6.470617 9.728417 11.796143 1.159968 9.242891 32 H 3.327890 4.961256 5.978558 10.939910 2.140846 33 H 2.962037 2.720173 4.199031 9.365034 2.164533 34 H 3.988898 3.304957 3.917114 10.994530 2.197698 35 H 2.807876 5.334170 7.110271 9.346128 2.829653 36 H 4.068373 5.512122 6.830574 11.090781 2.771190 37 H 3.275118 6.411618 7.883638 10.194366 3.500348 38 H 3.768781 1.993181 4.083169 9.650592 1.934900 39 H 5.246349 3.541885 4.828628 11.462997 2.713068 40 H 7.577764 5.921256 5.385479 15.026331 4.725859 41 H 7.554442 5.219697 5.571492 13.929323 4.711315 42 H 6.373572 3.227732 2.152702 12.893962 3.924801 43 H 3.356631 7.350156 8.731304 7.731064 5.807647 44 H 7.161688 2.101098 2.150310 11.999330 4.923986 45 H 4.090995 8.430036 10.129682 5.633764 7.125684 46 H 2.471789 5.645173 7.815834 5.650268 4.742740 47 H 5.836447 9.800499 11.667074 3.491822 8.899257 48 H 4.855995 7.557916 9.746119 3.492573 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075946 0.000000 15 C 1.507497 2.900027 3.870701 2.495208 0.000000 16 C 3.167462 3.088191 1.393862 3.839516 4.492044 17 C 3.566385 3.638969 1.394844 3.627515 4.912188 18 C 3.672707 4.410193 5.889780 4.293175 2.217647 19 C 4.448055 4.387811 2.448925 4.862410 5.831678 20 C 4.744003 4.798515 2.438489 4.688911 6.168096 21 C 4.829597 2.528447 3.456258 6.032848 5.413411 22 C 3.915481 4.550157 6.181599 4.770558 2.436343 23 C 5.075357 5.073686 2.792551 5.194216 6.529094 24 C 4.940782 5.521582 7.020517 5.352433 3.585841 25 C 5.612395 3.475026 4.082584 6.531210 6.171642 26 C 6.159975 6.701192 8.326045 6.588365 4.722530 27 C 5.225221 5.707774 7.007971 5.441393 4.126027 28 C 7.353709 7.814521 9.423611 7.673768 5.972424 29 C 6.586582 6.977955 8.276347 6.709236 5.510736 30 C 7.537884 7.935849 9.402869 7.727171 6.302620 31 C 8.918588 9.259380 10.704554 9.041164 7.719751 32 H 1.093397 2.820927 2.634695 2.149549 2.110313 33 H 2.842385 1.091654 3.462397 4.183617 2.624189 34 H 2.746182 1.089004 2.863499 4.224628 3.071132 35 H 2.167379 4.190731 3.542115 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705998 4.018385 1.092479 2.726331 38 H 3.224364 2.424012 2.714033 3.780121 3.754712 39 H 3.753454 3.880694 2.130287 3.631849 4.938104 40 H 5.161224 5.067866 3.424289 5.643468 6.474509 41 H 5.624884 5.706669 3.422489 5.391181 7.023709 42 H 4.987586 2.864245 3.752515 6.272011 5.568166 43 H 4.950375 5.420826 7.181148 5.813846 3.495998 44 H 6.467616 4.458132 4.880581 7.254553 7.021246 45 H 6.338677 6.919277 8.607021 6.861753 4.846113 46 H 4.581848 5.060419 6.146658 4.726498 3.725676 47 H 8.289197 8.740419 10.415006 8.629796 6.866144 48 H 7.053631 7.377351 8.512035 7.063631 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796362 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135194 2.424581 0.000000 21 C 3.510845 4.147717 6.837609 4.230638 4.780816 22 C 6.655091 7.280237 1.367515 8.010431 8.550310 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769329 1.475714 9.253536 9.142182 25 C 4.683023 4.173646 7.310946 5.294649 4.836389 26 C 9.123621 9.133878 2.510061 10.488924 10.501133 27 C 8.072788 7.528470 2.483908 9.379340 8.906652 28 C 10.312726 10.122489 3.780504 11.670745 11.502632 29 C 9.391463 8.693921 3.763538 10.679809 10.060470 30 C 10.434111 9.927476 4.269713 11.758912 11.304771 31 C 11.781788 11.146822 5.704916 13.091581 12.513666 32 H 2.751930 3.850029 4.310122 3.981660 4.820198 33 H 4.138132 4.472480 3.618172 5.461287 5.724494 34 H 2.923812 4.160714 4.696602 4.203037 5.158422 35 H 4.565817 3.833894 4.109524 5.587765 4.990381 36 H 3.377861 3.005251 5.356389 4.164661 3.854484 37 H 4.558893 4.630788 4.321853 5.527160 5.584707 38 H 3.997511 2.873321 4.912465 5.045669 4.187590 39 H 3.350684 1.082981 6.586860 3.865954 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409886 41 H 3.839188 2.163316 8.901724 3.399786 1.083112 42 H 3.411967 4.634080 7.088778 4.058887 5.147637 43 H 7.572309 8.317318 2.212293 8.917372 9.574532 44 H 5.567502 4.712706 8.037193 6.062567 5.266640 45 H 9.261731 9.535070 2.740361 10.627611 10.875143 46 H 7.295604 6.557503 2.672965 8.560012 7.927347 47 H 11.252222 11.157575 4.654903 12.617888 12.535430 48 H 9.716684 8.764562 4.630725 10.951199 10.098820 21 22 23 24 25 21 C 0.000000 22 C 6.886608 0.000000 23 C 4.793663 8.843791 0.000000 24 C 7.841122 2.537993 9.783007 0.000000 25 C 2.091132 7.715576 5.337620 8.014556 0.000000 26 C 8.966708 3.031831 11.090280 1.400496 9.217656 27 C 7.909665 3.763456 9.720930 1.400251 7.721242 28 C 9.996825 4.411923 12.188694 2.421671 10.036258 29 C 9.057147 4.946486 10.951206 2.421943 8.676100 30 C 10.038541 5.208141 12.127076 2.794186 9.791665 31 C 11.270360 6.619393 13.398743 4.229411 10.872005 32 H 4.832645 4.221260 4.845951 5.693920 5.970421 33 H 3.239198 3.840999 6.110763 4.615212 3.884419 34 H 2.644655 4.517333 5.147162 5.954840 4.136155 35 H 6.343108 4.880190 5.736304 4.917810 6.513322 36 H 6.020135 5.791848 4.338280 6.412945 6.495571 37 H 6.910577 4.657285 5.956005 5.393510 7.551898 38 H 3.705152 5.655974 5.087974 5.587605 3.185221 39 H 4.597594 7.261059 3.369264 7.389167 4.185275 40 H 4.720502 8.515650 2.161347 9.973189 6.024581 41 H 5.585802 9.420155 2.144185 9.811638 5.311003 42 H 1.080327 6.933938 4.875695 8.211471 3.150494 43 H 7.625545 1.079879 9.813988 2.942751 8.520094 44 H 3.135364 8.552954 5.900843 8.604965 1.080400 45 H 9.182649 2.744863 11.344052 2.162148 9.658371 46 H 7.219930 4.025238 8.806474 2.146489 6.912420 47 H 10.897025 5.075217 13.184315 3.404368 10.998819 48 H 9.324447 5.884773 11.092387 3.404938 8.705391 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804005 6.148837 8.073793 7.527301 8.390852 33 H 5.755566 4.825381 6.829809 6.063774 6.962670 34 H 7.021066 6.359784 8.228110 7.669729 8.514568 35 H 6.211721 4.761072 7.162917 5.941602 7.047785 36 H 7.669631 6.422061 8.738475 7.660652 8.735783 37 H 6.492794 5.654238 7.607121 6.900874 7.786331 38 H 6.947071 5.176152 7.788381 6.252220 7.487651 39 H 8.782194 6.970335 9.663064 8.043134 9.335740 40 H 11.150577 10.206549 12.381125 11.534269 12.557972 41 H 11.193372 9.448726 12.122137 10.523944 11.818910 42 H 9.268732 8.446091 10.381085 9.651231 10.555545 43 H 2.929751 4.299349 4.258227 5.300102 5.283163 44 H 9.811783 8.161138 10.523089 8.996859 10.151628 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276944 3.312139 0.000000 34 H 9.878809 2.593867 1.778320 0.000000 35 H 8.297134 3.058463 4.282388 4.730453 0.000000 36 H 10.023434 2.492839 4.743552 4.531053 1.775912 37 H 9.105245 2.474572 4.897821 4.856647 1.774434 38 H 8.654519 4.034882 2.571816 3.478967 3.480637 39 H 10.486131 4.305551 4.508531 4.617709 3.518803 40 H 13.917347 4.512079 6.141394 4.678342 6.463642 41 H 12.964263 5.795994 6.571739 6.158351 5.545980 42 H 11.835632 4.756187 3.632441 2.540776 6.741922 43 H 6.623132 5.156665 4.671500 5.291616 5.938291 44 H 11.136761 6.907487 4.774637 5.187814 7.120306 45 H 4.583693 6.828592 6.010761 7.074231 6.644164 46 H 4.597578 5.588909 4.280168 5.824747 3.959145 47 H 2.675652 8.947837 7.744599 9.086271 8.163108 48 H 2.675797 8.059328 6.514366 8.172778 6.186794 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979319 4.815208 0.000000 39 H 3.149852 4.689396 2.394775 0.000000 40 H 4.973098 6.181366 6.023009 4.948314 0.000000 41 H 4.518744 6.285505 4.734752 2.494155 4.297952 42 H 6.246287 7.042866 4.522401 5.255313 4.317066 43 H 6.830495 5.623955 6.644459 8.318933 9.355282 44 H 7.183218 8.308082 3.709130 4.560077 6.823376 45 H 7.949812 6.655639 7.499308 9.294000 11.201513 46 H 5.630121 5.099318 4.217444 5.943358 9.439516 47 H 9.706587 8.493262 8.834726 10.723955 13.291023 48 H 7.930824 7.348410 6.307421 8.008348 11.862933 41 42 43 44 45 41 H 0.000000 42 H 6.043287 0.000000 43 H 10.463363 7.604895 0.000000 44 H 5.541741 4.166382 9.360455 0.000000 45 H 11.636938 9.362738 2.295598 10.334207 0.000000 46 H 8.425489 7.825600 4.765771 7.322293 4.294798 47 H 13.175209 11.234691 4.715167 11.495874 2.455000 48 H 10.459483 10.012145 6.316033 8.902924 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0265960557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9844760167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003373 -0.000002130 2 9 0.000000389 -0.000002218 -0.000000345 3 9 -0.000000478 0.000001945 0.000000353 4 8 -0.000000369 0.000001549 0.000000493 5 7 0.000000497 -0.000000669 0.000003650 6 7 -0.000000201 -0.000000358 -0.000001587 7 7 -0.000000214 0.000000648 0.000004251 8 7 0.000000163 -0.000000557 0.000005354 9 7 -0.000000273 0.000001808 -0.000000484 10 6 -0.000000126 0.000000219 0.000000183 11 6 -0.000000012 -0.000000201 -0.000001650 12 6 0.000000196 -0.000001358 0.000001328 13 6 -0.000000126 0.000000504 0.000000542 14 6 -0.000000235 0.000001219 -0.000002873 15 6 0.000000319 -0.000001350 -0.000002112 16 6 0.000000366 -0.000000434 -0.000000411 17 6 -0.000000427 0.000002246 0.000000469 18 6 0.000000460 -0.000001440 -0.000001589 19 6 -0.000000240 -0.000000187 -0.000000169 20 6 -0.000000352 0.000002828 0.000000553 21 6 0.000000248 -0.000002035 0.000003750 22 6 0.000000392 -0.000003196 -0.000002153 23 6 -0.000000102 0.000001443 0.000000698 24 6 -0.000000028 -0.000000793 -0.000001602 25 6 0.000000106 0.000000696 0.000005193 26 6 0.000000178 -0.000001684 -0.000001935 27 6 -0.000000175 0.000000724 -0.000000567 28 6 0.000000229 -0.000000966 -0.000001889 29 6 -0.000000181 0.000001615 -0.000000587 30 6 -0.000000045 0.000000477 -0.000000788 31 6 -0.000000336 0.000001493 -0.000000791 32 1 0.000000184 -0.000001405 -0.000002099 33 1 0.000000285 -0.000001479 0.000001547 34 1 0.000000489 -0.000002470 0.000001034 35 1 -0.000000426 0.000002087 -0.000002649 36 1 -0.000000369 0.000001686 -0.000002977 37 1 -0.000000181 0.000000648 -0.000004308 38 1 -0.000000207 0.000001708 0.000001881 39 1 -0.000000512 0.000003336 0.000000791 40 1 0.000000233 -0.000001132 -0.000000186 41 1 -0.000000686 0.000004105 0.000000898 42 1 0.000000557 -0.000002835 0.000003671 43 1 0.000000638 -0.000004212 -0.000002217 44 1 -0.000000144 0.000001628 0.000006411 45 1 0.000000470 -0.000002943 -0.000002503 46 1 -0.000000312 0.000001618 -0.000000453 47 1 0.000000222 -0.000001758 -0.000002049 48 1 -0.000000483 0.000002824 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 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= 2.46D-11 DEPred=-6.59D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.21238628D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14825996D-03 Quartic linear search produced a step of -0.68118. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 -0.00000 1.92120 A15 1.94501 0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 0.00000 2.05999 A44 2.09061 0.00000 -0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 -0.00000 0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 0.00000 -0.00000 2.09352 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 0.00000 3.12248 D5 -2.84257 0.00000 0.00002 0.00000 0.00002 -2.84255 D6 -0.75686 0.00000 0.00002 0.00000 0.00002 -0.75684 D7 1.35649 0.00000 0.00002 0.00000 0.00002 1.35651 D8 3.03737 0.00000 -0.00001 -0.00001 -0.00002 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02816 -0.00000 -0.00002 -0.00000 -0.00002 -1.02818 D11 1.05802 -0.00000 -0.00002 -0.00000 -0.00002 1.05800 D12 3.12132 -0.00000 -0.00002 -0.00000 -0.00002 3.12129 D13 1.97294 -0.00000 -0.00004 -0.00001 -0.00005 1.97290 D14 -2.22406 -0.00000 -0.00004 -0.00001 -0.00005 -2.22411 D15 -0.16077 -0.00000 -0.00004 -0.00001 -0.00005 -0.16082 D16 -0.01610 -0.00000 -0.00000 -0.00000 -0.00001 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02892 0.00000 0.00001 0.00001 0.00002 -3.02890 D19 0.11910 0.00000 0.00002 0.00001 0.00002 0.11912 D20 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 -0.00000 0.00000 -0.00000 -3.13821 D22 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D23 -3.12642 -0.00000 -0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 -0.00000 -0.00000 -0.00000 3.13544 D26 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 -0.00000 -0.00000 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D63 1.93015 -0.00000 -0.00001 0.00000 -0.00000 1.93015 D64 -1.22183 -0.00000 -0.00000 0.00000 -0.00000 -1.22183 D65 -2.17107 -0.00000 -0.00001 0.00000 -0.00000 -2.17108 D66 0.96013 0.00000 -0.00000 0.00000 -0.00000 0.96013 D67 -0.10462 -0.00000 -0.00001 0.00000 -0.00000 -0.10463 D68 3.02658 -0.00000 -0.00000 0.00000 -0.00000 3.02658 D69 -0.00432 -0.00000 -0.00000 0.00000 0.00000 -0.00432 D70 3.13105 -0.00000 -0.00000 0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 -0.00000 0.00000 -3.13298 D74 0.01608 -0.00000 0.00000 -0.00000 0.00000 0.01608 D75 0.00276 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 -0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D80 -3.13715 0.00000 0.00000 -0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D83 3.13448 0.00000 0.00000 -0.00000 0.00000 3.13449 D84 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D85 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 -0.00000 0.00000 -0.00000 -3.12330 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00408 0.00000 -0.00000 0.00000 -0.00000 0.00408 D89 -2.92651 -0.00000 -0.00002 0.00000 -0.00002 -2.92653 D90 0.21672 -0.00000 -0.00002 0.00000 -0.00002 0.21670 D91 0.22981 -0.00000 -0.00002 0.00000 -0.00002 0.22979 D92 -2.91014 -0.00000 -0.00002 0.00000 -0.00002 -2.91016 D93 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 -0.00000 0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000023 0.000004 NO Predicted change in Energy=-3.754982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702622 2.596023 2 9 0 -3.549737 -0.996931 1.767327 3 9 0 -6.992070 -0.956243 -1.398028 4 8 0 -0.814860 0.235608 -1.266428 5 7 0 -2.117998 2.018921 0.700418 6 7 0 1.555448 -1.053179 0.250004 7 7 0 -1.848176 2.725558 -0.421923 8 7 0 -3.657565 3.572034 0.623997 9 7 0 8.632072 0.992246 -1.669889 10 6 0 -1.513920 -0.222734 -0.135140 11 6 0 -0.878888 -1.581457 0.288206 12 6 0 -1.366037 0.817228 1.003269 13 6 0 -2.998721 -0.432971 -0.467663 14 6 0 -0.818767 -2.562045 -0.887498 15 6 0 0.489169 -1.409250 0.897559 16 6 0 -3.943088 -0.804524 0.487831 17 6 0 -3.470896 -0.248757 -1.767165 18 6 0 2.658563 -0.984792 1.075103 19 6 0 -5.286272 -0.986591 0.208982 20 6 0 -4.810134 -0.420902 -2.100105 21 6 0 -3.202416 2.529628 1.300671 22 6 0 2.416980 -1.301267 2.383376 23 6 0 -5.695605 -0.786906 -1.100030 24 6 0 3.953521 -0.574082 0.498793 25 6 0 -2.798473 3.644445 -0.421783 26 6 0 5.151760 -0.726306 1.207624 27 6 0 3.989674 -0.017030 -0.785376 28 6 0 6.357025 -0.323101 0.655862 29 6 0 5.189580 0.387674 -1.348636 30 6 0 6.378889 0.237059 -0.626870 31 6 0 7.624973 0.654439 -1.203880 32 1 0 -1.530680 -1.998298 1.060817 33 1 0 -0.311720 1.081040 1.105864 34 1 0 -1.733446 0.429164 1.952135 35 1 0 -0.159701 -2.178699 -1.667198 36 1 0 -1.814751 -2.714478 -1.309968 37 1 0 -0.436462 -3.527453 -0.547877 38 1 0 -1.011854 1.182606 -1.366722 39 1 0 -2.757876 0.030850 -2.532848 40 1 0 -5.983273 -1.271827 0.986479 41 1 0 -5.164115 -0.275472 -3.113357 42 1 0 -3.611543 2.120405 2.212954 43 1 0 3.101838 -1.308137 3.218277 44 1 0 -2.866376 4.390508 -1.200271 45 1 0 5.152422 -1.174121 2.195105 46 1 0 3.063257 0.096656 -1.335589 47 1 0 7.280162 -0.445732 1.210627 48 1 0 5.209133 0.820656 -2.342289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073537 3.504788 6.083721 2.957508 0.000000 6 N 2.560131 5.326194 8.705485 3.094979 4.809873 7 N 5.960930 4.641665 6.400632 2.825028 1.353436 8 N 7.158793 4.711080 5.976019 4.773512 2.188211 9 N 9.348244 12.812796 15.747518 9.485768 11.056058 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662978 2.939984 6.368962 2.406991 1.449562 13 C 5.014515 2.369989 4.133549 2.419561 2.855146 14 C 3.920982 4.117751 6.399133 2.823201 5.019435 15 C 1.745161 4.152020 7.838614 3.014778 4.311443 16 C 5.233938 1.352351 3.588283 3.734315 3.368678 17 C 6.250858 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246784 9.962525 4.363119 5.654928 19 C 6.542090 2.333259 2.343746 4.864580 4.394608 20 C 7.399409 4.108216 2.353794 4.133793 4.587293 21 C 5.942293 3.574216 5.813411 4.189624 1.340555 22 C 1.715644 6.006151 10.146343 5.111539 5.867028 23 C 7.497142 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621474 11.115302 5.148694 6.605124 25 C 7.097829 5.186422 6.301241 4.033400 2.089188 26 C 4.705953 8.723678 12.422355 6.530449 7.787356 27 C 4.968843 8.019927 11.038848 4.835161 6.607295 28 C 6.079920 9.991663 13.521008 7.446024 8.792784 29 C 6.287150 9.380939 12.255658 6.006928 7.762750 30 C 6.759633 10.287494 13.446234 7.222123 8.782586 31 C 8.190716 11.680293 14.706799 8.450450 10.020661 32 H 2.775464 2.361881 6.079356 3.304361 4.075890 33 H 3.335178 3.903877 7.419372 2.568204 2.075246 34 H 3.345013 2.316639 6.387180 3.352672 2.059612 35 H 4.387740 4.968389 6.946086 2.533521 5.201975 36 H 4.787809 3.928090 5.468434 3.115235 5.151571 37 H 3.827761 4.632082 7.092945 3.849691 5.928580 38 H 5.213100 4.584048 6.351270 0.972456 2.489185 39 H 6.457837 4.491645 4.493391 2.328317 3.849140 40 H 6.948552 2.570484 2.608283 5.836133 5.084408 41 H 8.352195 5.191126 2.597541 4.752723 5.393324 42 H 5.821940 3.149634 5.825197 4.845616 2.128084 43 H 2.452566 6.815098 11.105003 6.151117 6.682486 44 H 8.044079 6.188547 6.756346 4.634252 3.130034 45 H 4.439708 8.714469 12.666759 7.041165 8.080137 46 H 4.897777 7.386184 10.110494 3.881221 5.889468 47 H 6.780732 10.858197 14.517655 8.492903 9.729349 48 H 7.108160 9.844306 12.366016 6.147214 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979109 2.254852 0.000000 9 N 7.612382 10.695671 12.765281 0.000000 10 C 3.202966 2.981006 4.423998 10.333091 0.000000 11 C 2.491290 4.471486 5.864492 10.045717 1.558402 12 C 3.549776 2.430094 3.603318 10.350777 1.548989 13 C 4.651898 3.361867 4.203077 11.779301 1.536036 14 C 3.034383 5.406958 6.926060 10.127363 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509291 4.204497 4.387975 12.884828 2.574380 17 C 5.475417 3.645470 4.511202 12.166815 2.548321 18 C 1.379249 6.026482 7.801386 6.864872 4.410786 19 C 6.842167 5.098883 4.858599 14.183309 3.864265 20 C 6.814941 4.635698 4.969172 13.523127 3.842575 21 C 6.047948 2.199929 1.323503 12.298084 3.533846 22 C 2.314101 6.502044 7.984020 7.766371 4.791464 23 C 7.380465 5.253565 5.111383 14.448960 4.328487 24 C 2.458086 6.737583 8.668021 5.389378 5.515272 25 C 6.440155 1.321899 1.355336 11.800393 4.085010 26 C 3.735953 7.973073 9.819397 4.831777 6.818203 27 C 2.840964 6.460216 8.564344 4.832479 5.545689 28 C 4.873692 8.819368 10.745469 3.509287 7.911227 29 C 4.223580 7.473588 9.607466 3.509909 6.839743 30 C 5.069439 8.597629 10.649748 2.595193 7.921467 31 C 6.470616 9.728388 11.796150 1.159968 9.242889 32 H 3.327890 4.961264 5.978549 10.939910 2.140846 33 H 2.962044 2.720160 4.199039 9.365046 2.164533 34 H 3.988912 3.304957 3.917118 10.994548 2.197699 35 H 2.807880 5.334173 7.110243 9.346131 2.829649 36 H 4.068374 5.512145 6.830550 11.090783 2.771194 37 H 3.275110 6.411626 7.883622 10.194356 3.500348 38 H 3.768763 1.993184 4.083150 9.650568 1.934901 39 H 5.246346 3.541893 4.828570 11.462979 2.713067 40 H 7.577764 5.921293 5.385471 15.026331 4.725859 41 H 7.554439 5.219717 5.571427 13.929303 4.711314 42 H 6.373587 3.227732 2.152703 12.894003 3.924776 43 H 3.356631 7.350129 8.731317 7.731067 5.807644 44 H 7.161672 2.101098 2.150310 11.999293 4.923986 45 H 4.090999 8.429989 10.129672 5.633763 7.125679 46 H 2.471784 5.645183 7.815861 5.650268 4.742746 47 H 5.836449 9.800452 11.667067 3.491821 8.899252 48 H 4.855991 7.557914 9.746141 3.492574 7.152594 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088195 1.393861 3.839504 4.492045 17 C 3.566391 3.638965 1.394844 3.627520 4.912190 18 C 3.672707 4.410198 5.889779 4.293175 2.217647 19 C 4.448054 4.387813 2.448925 4.862399 5.831681 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032826 5.413415 22 C 3.915481 4.550158 6.181600 4.770559 2.436343 23 C 5.075360 5.073685 2.792551 5.194212 6.529097 24 C 4.940782 5.521588 7.020514 5.352433 3.585841 25 C 5.612392 3.475025 4.082587 6.531205 6.171635 26 C 6.159978 6.701190 8.326042 6.588374 4.722532 27 C 5.225218 5.707792 7.007968 5.441382 4.126025 28 C 7.353711 7.814520 9.423606 7.673774 5.972426 29 C 6.586580 6.977972 8.276343 6.709227 5.510734 30 C 7.537884 7.935857 9.402864 7.727171 6.302620 31 C 8.918587 9.259388 10.704548 9.041162 7.719751 32 H 1.093397 2.820924 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746185 1.089004 2.863498 4.224628 3.071142 35 H 2.167379 4.190731 3.542102 1.090530 2.755188 36 H 2.171114 4.245629 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726327 38 H 3.224362 2.424006 2.714044 3.780126 3.754698 39 H 3.753462 3.880687 2.130288 3.631863 4.938105 40 H 5.161221 5.067869 3.424289 5.643454 6.474511 41 H 5.624891 5.706663 3.422489 5.391189 7.023711 42 H 4.987569 2.864246 3.752464 6.271981 5.568175 43 H 4.950374 5.420825 7.181149 5.813847 3.495997 44 H 6.467615 4.458131 4.880592 7.254552 7.021237 45 H 6.338682 6.919267 8.607019 6.861769 4.846117 46 H 4.581843 5.060448 6.146656 4.726478 3.725672 47 H 8.289199 8.740413 10.415001 8.629806 6.866146 48 H 7.053626 7.377373 8.512031 7.063615 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796359 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510822 4.147665 6.837624 4.230607 4.780759 22 C 6.655096 7.280237 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769322 1.475714 9.253537 9.142176 25 C 4.683040 4.173635 7.310933 5.294668 4.836381 26 C 9.123622 9.133872 2.510061 10.488926 10.501127 27 C 8.072789 7.528460 2.483908 9.379338 8.906641 28 C 10.312726 10.122480 3.780505 11.670745 11.502623 29 C 9.391463 8.693909 3.763538 10.679807 10.060457 30 C 10.434111 9.927465 4.269714 11.758910 11.304759 31 C 11.781787 11.146809 5.704916 13.091578 12.513651 32 H 2.751930 3.850040 4.310123 3.981664 4.820210 33 H 4.138134 4.472477 3.618175 5.461288 5.724491 34 H 2.923814 4.160710 4.696616 4.203037 5.158417 35 H 4.565800 3.833886 4.109531 5.587746 4.990370 36 H 3.377843 3.005266 5.356391 4.164644 3.854495 37 H 4.558887 4.630798 4.321848 5.527157 5.584718 38 H 3.997522 2.873332 4.912442 5.045682 4.187603 39 H 3.350684 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411918 4.634011 7.088807 4.058824 5.147556 43 H 7.572315 8.317317 2.212293 8.917379 9.574533 44 H 5.567527 4.712706 8.037171 6.062597 5.266646 45 H 9.261733 9.535067 2.740362 10.627615 10.875141 46 H 7.295606 6.557494 2.672965 8.560010 7.927335 47 H 11.252222 11.157566 4.654904 12.617888 12.535423 48 H 9.716683 8.764548 4.630725 10.951194 10.098803 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793616 8.843795 0.000000 24 C 7.841139 2.537993 9.783004 0.000000 25 C 2.091132 7.715564 5.337628 8.014540 0.000000 26 C 8.966717 3.031830 11.090278 1.400496 9.217626 27 C 7.909692 3.763458 9.720924 1.400251 7.721240 28 C 9.996837 4.411923 12.188690 2.421671 10.036228 29 C 9.057174 4.946488 10.951196 2.421943 8.676094 30 C 10.038560 5.208143 12.127069 2.794186 9.791645 31 C 11.270380 6.619395 13.398734 4.229411 10.871984 32 H 4.832633 4.221260 4.845960 5.693920 5.970423 33 H 3.239210 3.840993 6.110762 4.615218 3.884416 34 H 2.644660 4.517344 5.147159 5.954855 4.136157 35 H 6.343083 4.880197 5.736288 4.917816 6.513308 36 H 6.020108 5.791848 4.338275 6.412946 6.495574 37 H 6.910561 4.657282 5.956009 5.393503 7.551894 38 H 3.705133 5.655949 5.087988 5.587580 3.185211 39 H 4.597540 7.261055 3.369265 7.389157 4.185249 40 H 4.720481 8.515658 2.161347 9.973192 6.024606 41 H 5.585740 9.420155 2.144185 9.811630 5.310987 42 H 1.080328 6.933972 4.875617 8.211504 3.150495 43 H 7.625567 1.079879 9.813994 2.942752 8.520080 44 H 3.135364 8.552933 5.900865 8.604938 1.080400 45 H 9.182652 2.744860 11.344054 2.162149 9.658334 46 H 7.219964 4.025241 8.806466 2.146489 6.912433 47 H 10.897032 5.075216 13.184311 3.404368 10.998781 48 H 9.324478 5.884775 11.092375 3.404938 8.705394 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148834 8.073795 7.527299 8.390852 33 H 5.755560 4.825405 6.829807 6.063796 6.962680 34 H 7.021073 6.359808 8.228119 7.669752 8.514585 35 H 6.211736 4.761065 7.162930 5.941596 7.047789 36 H 7.669640 6.422054 8.738483 7.660646 8.735785 37 H 6.492799 5.654216 7.607123 6.900854 7.786321 38 H 6.947039 5.176136 7.788349 6.252202 7.487625 39 H 8.782184 6.970322 9.663052 8.043118 9.335725 40 H 11.150581 10.206550 12.381128 11.534268 12.557973 41 H 11.193364 9.448712 12.122126 10.523926 11.818894 42 H 9.268761 8.446130 10.381117 9.651272 10.555583 43 H 2.929749 4.299354 4.258228 5.300107 5.283166 44 H 9.811740 8.161125 10.523044 8.996839 10.151594 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276956 3.312132 0.000000 34 H 9.878825 2.593865 1.778320 0.000000 35 H 8.297137 3.058463 4.282392 4.730454 0.000000 36 H 10.023435 2.492836 4.743555 4.531050 1.775912 37 H 9.105235 2.474575 4.897818 4.856649 1.774434 38 H 8.654494 4.034882 2.571806 3.478963 3.480635 39 H 10.486114 4.305564 4.508526 4.617703 3.518803 40 H 13.917346 4.512080 6.141397 4.678343 6.463622 41 H 12.964244 5.796007 6.571734 6.158345 5.545972 42 H 11.835671 4.756167 3.632459 2.540782 6.741891 43 H 6.623135 5.156664 4.671492 5.291626 5.938298 44 H 11.136724 6.907492 4.774631 5.187816 7.120294 45 H 4.583693 6.828597 6.010744 7.074231 6.644187 46 H 4.597578 5.588905 4.280207 5.824779 3.959124 47 H 2.675653 8.947840 7.744590 9.086275 8.163125 48 H 2.675796 8.059324 6.514397 8.172805 6.186780 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815208 0.000000 39 H 3.149881 4.689413 2.394782 0.000000 40 H 4.973076 6.181359 6.023022 4.948314 0.000000 41 H 4.518761 6.285520 4.734764 2.494155 4.297952 42 H 6.246242 7.042842 4.522381 5.255247 4.317011 43 H 6.830495 5.623953 6.644432 8.318929 9.355292 44 H 7.183229 8.308080 3.709123 4.560060 6.823413 45 H 7.949827 6.655656 7.499272 9.293994 11.201519 46 H 5.630107 5.099283 4.217439 5.943345 9.439515 47 H 9.706599 8.493270 8.834690 10.723943 13.291026 48 H 7.930814 7.348381 6.307410 8.008329 11.862931 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463363 7.604937 0.000000 44 H 5.541739 4.166382 9.360432 0.000000 45 H 11.636936 9.362762 2.295590 10.334157 0.000000 46 H 8.425473 7.825642 4.765777 7.322296 4.294798 47 H 13.175199 11.234721 4.715165 11.495820 2.454999 48 H 10.459461 10.012188 6.316038 8.902915 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627301 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 3103.0271667628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850466639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 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 4.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2314 1775. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000529 -0.000003434 -0.000002262 2 9 0.000000368 -0.000002227 -0.000000426 3 9 -0.000000371 0.000001938 0.000000400 4 8 -0.000000221 0.000001666 0.000000575 5 7 0.000000011 -0.000000926 0.000003039 6 7 0.000000027 -0.000000405 -0.000001525 7 7 0.000000015 0.000000514 0.000004024 8 7 0.000000131 -0.000000758 0.000005477 9 7 -0.000000355 0.000001889 -0.000000497 10 6 -0.000000042 0.000000144 0.000000152 11 6 0.000000016 -0.000000350 -0.000001660 12 6 0.000000328 -0.000001179 0.000001466 13 6 -0.000000150 0.000000689 0.000000249 14 6 -0.000000230 0.000001098 -0.000002989 15 6 0.000000180 -0.000001203 -0.000001832 16 6 0.000000170 -0.000000494 -0.000000066 17 6 -0.000000361 0.000002267 0.000000573 18 6 0.000000241 -0.000001483 -0.000001735 19 6 0.000000004 -0.000000168 0.000000012 20 6 -0.000000431 0.000002788 0.000000601 21 6 0.000000534 -0.000001622 0.000004169 22 6 0.000000490 -0.000003093 -0.000002076 23 6 -0.000000224 0.000001519 0.000000395 24 6 0.000000098 -0.000000782 -0.000001492 25 6 0.000000087 0.000000589 0.000005437 26 6 0.000000247 -0.000001735 -0.000001966 27 6 -0.000000174 0.000000899 -0.000000758 28 6 0.000000126 -0.000001067 -0.000001609 29 6 -0.000000341 0.000001567 -0.000000554 30 6 -0.000000160 0.000000600 -0.000000966 31 6 -0.000000102 0.000001361 -0.000000780 32 1 0.000000185 -0.000001366 -0.000002131 33 1 0.000000256 -0.000001420 0.000001651 34 1 0.000000400 -0.000002545 0.000000993 35 1 -0.000000406 0.000002097 -0.000002621 36 1 -0.000000359 0.000001711 -0.000002977 37 1 -0.000000224 0.000000673 -0.000004304 38 1 -0.000000301 0.000001748 0.000001792 39 1 -0.000000532 0.000003285 0.000000774 40 1 0.000000191 -0.000001143 -0.000000201 41 1 -0.000000696 0.000004090 0.000000895 42 1 0.000000512 -0.000002789 0.000003608 43 1 0.000000678 -0.000004230 -0.000002233 44 1 -0.000000126 0.000001590 0.000006368 45 1 0.000000465 -0.000002989 -0.000002533 46 1 -0.000000271 0.000001613 -0.000000418 47 1 0.000000268 -0.000001787 -0.000002064 48 1 -0.000000480 0.000002860 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 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= -7.87D-11 DEPred=-3.75D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.20119943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 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 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.957896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702626 2.596026 2 9 0 -3.549741 -0.996922 1.767328 3 9 0 -6.992068 -0.956243 -1.398033 4 8 0 -0.814858 0.235603 -1.266428 5 7 0 -2.117996 2.018920 0.700415 6 7 0 1.555446 -1.053181 0.250006 7 7 0 -1.848173 2.725556 -0.421927 8 7 0 -3.657555 3.572041 0.623998 9 7 0 8.632065 0.992257 -1.669891 10 6 0 -1.513919 -0.222736 -0.135140 11 6 0 -0.878889 -1.581460 0.288209 12 6 0 -1.366037 0.817227 1.003268 13 6 0 -2.998720 -0.432972 -0.467664 14 6 0 -0.818770 -2.562051 -0.887491 15 6 0 0.489168 -1.409253 0.897562 16 6 0 -3.943089 -0.804519 0.487831 17 6 0 -3.470892 -0.248766 -1.767168 18 6 0 2.658562 -0.984793 1.075104 19 6 0 -5.286274 -0.986585 0.208980 20 6 0 -4.810130 -0.420910 -2.100109 21 6 0 -3.202409 2.529633 1.300672 22 6 0 2.416980 -1.301269 2.383377 23 6 0 -5.695604 -0.786907 -1.100034 24 6 0 3.953519 -0.574081 0.498794 25 6 0 -2.798465 3.644447 -0.421783 26 6 0 5.151760 -0.726317 1.207618 27 6 0 3.989669 -0.017016 -0.785369 28 6 0 6.357024 -0.323110 0.655855 29 6 0 5.189573 0.387691 -1.348630 30 6 0 6.378885 0.237065 -0.626871 31 6 0 7.624968 0.654448 -1.203881 32 1 0 -1.530682 -1.998298 1.060821 33 1 0 -0.311719 1.081037 1.105866 34 1 0 -1.733449 0.429163 1.952133 35 1 0 -0.159699 -2.178710 -1.667191 36 1 0 -1.814753 -2.714481 -1.309964 37 1 0 -0.436470 -3.527459 -0.547867 38 1 0 -1.011855 1.182599 -1.366726 39 1 0 -2.757870 0.030836 -2.532851 40 1 0 -5.983276 -1.271815 0.986477 41 1 0 -5.164109 -0.275485 -3.113362 42 1 0 -3.611536 2.120413 2.212956 43 1 0 3.101840 -1.308138 3.218278 44 1 0 -2.866366 4.390511 -1.200271 45 1 0 5.152425 -1.174143 2.195094 46 1 0 3.063249 0.096680 -1.335577 47 1 0 7.280163 -0.445750 1.210615 48 1 0 5.209123 0.820684 -2.342279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600380 4.266424 6.292515 0.000000 5 N 5.073540 3.504782 6.083721 2.957509 0.000000 6 N 2.560130 5.326197 8.705483 3.094975 4.809870 7 N 5.960933 4.641660 6.400631 2.825029 1.353436 8 N 7.158796 4.711077 5.976031 4.773516 2.188210 9 N 9.348244 12.812795 15.747511 9.485761 11.056048 10 C 3.851190 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108525 6.372227 2.392219 3.829887 12 C 3.662981 2.939981 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419560 2.855146 14 C 3.920980 4.117755 6.399132 2.823203 5.019436 15 C 1.745161 4.152024 7.838614 3.014778 4.311443 16 C 5.233942 1.352351 3.588283 3.734315 3.368674 17 C 6.250858 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246787 9.962524 4.363116 5.654926 19 C 6.542095 2.333259 2.343746 4.864580 4.394605 20 C 7.399410 4.108216 2.353794 4.133792 4.587297 21 C 5.942296 3.574212 5.813420 4.189627 1.340555 22 C 1.715644 6.006156 10.146344 5.111538 5.867029 23 C 7.497145 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621476 11.115299 5.148690 6.605119 25 C 7.097832 5.186418 6.301248 4.033404 2.089188 26 C 4.705953 8.723682 12.422353 6.530446 7.787358 27 C 4.968842 8.019924 11.038843 4.835153 6.607281 28 C 6.079920 9.991666 13.521005 7.446020 8.792784 29 C 6.287149 9.380936 12.255651 6.006919 7.762735 30 C 6.759633 10.287494 13.446229 7.222116 8.782578 31 C 8.190716 11.680292 14.706793 8.450443 10.020652 32 H 2.775464 2.361886 6.079357 3.304361 4.075889 33 H 3.335179 3.903874 7.419372 2.568207 2.075247 34 H 3.345018 2.316634 6.387178 3.352672 2.059612 35 H 4.387736 4.968393 6.946088 2.533525 5.201978 36 H 4.787809 3.928094 5.468432 3.115234 5.151569 37 H 3.827759 4.632085 7.092941 3.849694 5.928580 38 H 5.213104 4.584046 6.351266 0.972456 2.489187 39 H 6.457836 4.491645 4.493392 2.328316 3.849146 40 H 6.948558 2.570483 2.608283 5.836132 5.084404 41 H 8.352195 5.191126 2.597541 4.752722 5.393329 42 H 5.821943 3.149631 5.825208 4.845619 2.128084 43 H 2.452566 6.815104 11.105005 6.151116 6.682487 44 H 8.044081 6.188544 6.756353 4.634256 3.130033 45 H 4.439709 8.714476 12.666758 7.041163 8.080145 46 H 4.897776 7.386178 10.110488 3.881211 5.889446 47 H 6.780733 10.858202 14.517653 8.492900 9.729352 48 H 7.108159 9.844301 12.366008 6.147204 8.023741 6 7 8 9 10 6 N 0.000000 7 N 5.129811 0.000000 8 N 6.979106 2.254852 0.000000 9 N 7.612382 10.695660 12.765264 0.000000 10 C 3.202964 2.981006 4.424002 10.333086 0.000000 11 C 2.491290 4.471486 5.864496 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350771 1.548989 13 C 4.651896 3.361867 4.203084 11.779296 1.536036 14 C 3.034385 5.406959 6.926066 10.127366 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546891 16 C 5.509291 4.204493 4.387977 12.884824 2.574380 17 C 5.475413 3.645474 4.511217 12.166806 2.548321 18 C 1.379249 6.026479 7.801382 6.864872 4.410784 19 C 6.842167 5.098879 4.858604 14.183305 3.864265 20 C 6.814937 4.635702 4.969189 13.523119 3.842575 21 C 6.047945 2.199929 1.323503 12.298071 3.533849 22 C 2.314101 6.502044 7.984018 7.766371 4.791464 23 C 7.380463 5.253565 5.111394 14.448954 4.328487 24 C 2.458086 6.737578 8.668013 5.389379 5.515269 25 C 6.440151 1.321899 1.355336 11.800377 4.085013 26 C 3.735952 7.973074 9.819396 4.831778 6.818202 27 C 2.840964 6.460200 8.564325 4.832479 5.545683 28 C 4.873691 8.819367 10.745464 3.509287 7.911225 29 C 4.223580 7.473571 9.607446 3.509909 6.839736 30 C 5.069438 8.597620 10.649735 2.595193 7.921462 31 C 6.470616 9.728378 11.796135 1.159968 9.242884 32 H 3.327891 4.961264 5.978551 10.939911 2.140846 33 H 2.962042 2.720162 4.199037 9.365041 2.164533 34 H 3.988911 3.304957 3.917117 10.994545 2.197698 35 H 2.807879 5.334177 7.110251 9.346131 2.829651 36 H 4.068374 5.512144 6.830555 11.090783 2.771192 37 H 3.275116 6.411627 7.883626 10.194366 3.500348 38 H 3.768762 1.993185 4.083153 9.650561 1.934901 39 H 5.246340 3.541901 4.828588 11.462969 2.713067 40 H 7.577765 5.921288 5.385472 15.026328 4.725859 41 H 7.554434 5.219723 5.571447 13.929293 4.711314 42 H 6.373584 3.227732 2.152703 12.893991 3.924780 43 H 3.356631 7.350129 8.731314 7.731067 5.807644 44 H 7.161669 2.101098 2.150310 11.999275 4.923989 45 H 4.090997 8.429996 10.129677 5.633763 7.125680 46 H 2.471786 5.645159 7.815835 5.650269 4.742736 47 H 5.836448 9.800454 11.667066 3.491822 8.899251 48 H 4.855993 7.557891 9.746114 3.492574 7.152586 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839506 4.492047 17 C 3.566389 3.638966 1.394844 3.627516 4.912188 18 C 3.672707 4.410196 5.889778 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862401 5.831683 20 C 4.744006 4.798511 2.438489 4.688911 6.168096 21 C 4.829587 2.528447 3.456230 6.032830 5.413415 22 C 3.915481 4.550158 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194211 6.529097 24 C 4.940782 5.521585 7.020511 5.352434 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171636 26 C 6.159977 6.701192 8.326041 6.588371 4.722531 27 C 5.225219 5.707781 7.007962 5.441389 4.126025 28 C 7.353710 7.814520 9.423604 7.673773 5.972425 29 C 6.586580 6.977962 8.276336 6.709233 5.510735 30 C 7.537883 7.935852 9.402860 7.727173 6.302620 31 C 8.918587 9.259383 10.704543 9.041165 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091654 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780127 3.754700 39 H 3.753458 3.880689 2.130287 3.631857 4.938101 40 H 5.161223 5.067867 3.424289 5.643456 6.474514 41 H 5.624889 5.706665 3.422489 5.391184 7.023709 42 H 4.987572 2.864246 3.752471 6.271984 5.568175 43 H 4.950375 5.420826 7.181149 5.813847 3.495998 44 H 6.467617 4.458131 4.880597 7.254557 7.021237 45 H 6.338680 6.919274 8.607019 6.861763 4.846115 46 H 4.581844 5.060431 6.146648 4.726489 3.725673 47 H 8.289198 8.740416 10.415000 8.629803 6.866146 48 H 7.053627 7.377359 8.512023 7.063625 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510824 4.147677 6.837620 4.230611 4.780772 22 C 6.655099 7.280235 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683040 4.173647 7.310929 5.294668 4.836394 26 C 9.123623 9.133868 2.510061 10.488926 10.501123 27 C 8.072785 7.528453 2.483908 9.379334 8.906634 28 C 10.312726 10.122475 3.780504 11.670745 11.502618 29 C 9.391458 8.693901 3.763538 10.679801 10.060448 30 C 10.434108 9.927458 4.269714 11.758907 11.304752 31 C 11.781783 11.146802 5.704916 13.091575 12.513644 32 H 2.751933 3.850039 4.310123 3.981666 4.820209 33 H 4.138132 4.472479 3.618173 5.461287 5.724493 34 H 2.923810 4.160709 4.696617 4.203034 5.158417 35 H 4.565804 3.833885 4.109528 5.587750 4.990369 36 H 3.377845 3.005259 5.356391 4.164646 3.854488 37 H 4.558888 4.630793 4.321853 5.527157 5.584712 38 H 3.997519 2.873330 4.912442 5.045678 4.187599 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411922 4.634023 7.088803 4.058830 5.147570 43 H 7.572318 8.317316 2.212293 8.917383 9.574533 44 H 5.567527 4.712718 8.037167 6.062599 5.266659 45 H 9.261736 9.535064 2.740362 10.627618 10.875138 46 H 7.295599 6.557485 2.672965 8.560003 7.927327 47 H 11.252223 11.157562 4.654904 12.617889 12.535418 48 H 9.716676 8.764539 4.630725 10.951187 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793625 8.843796 0.000000 24 C 7.841132 2.537993 9.783001 0.000000 25 C 2.091132 7.715562 5.337634 8.014532 0.000000 26 C 8.966717 3.031832 11.090277 1.400496 9.217625 27 C 7.909675 3.763457 9.720918 1.400251 7.721222 28 C 9.996834 4.411924 12.188687 2.421671 10.036224 29 C 9.057156 4.946487 10.951190 2.421943 8.676074 30 C 10.038550 5.208143 12.127064 2.794186 9.791632 31 C 11.270368 6.619395 13.398728 4.229411 10.871970 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239207 3.840992 6.110763 4.615215 3.884416 34 H 2.644658 4.517347 5.147157 5.954855 4.136157 35 H 6.343089 4.880193 5.736290 4.917814 6.513316 36 H 6.020111 5.791848 4.338273 6.412947 6.495577 37 H 6.910563 4.657284 5.956006 5.393510 7.551898 38 H 3.705137 5.655951 5.087984 5.587578 3.185214 39 H 4.597553 7.261052 3.369265 7.389150 4.185265 40 H 4.720482 8.515662 2.161347 9.973192 6.024604 41 H 5.585754 9.420153 2.144185 9.811624 5.311002 42 H 1.080328 6.933971 4.875628 8.211498 3.150495 43 H 7.625565 1.079879 9.813995 2.942752 8.520078 44 H 3.135364 8.552931 5.900872 8.604930 1.080400 45 H 9.182658 2.744863 11.344054 2.162148 9.658339 46 H 7.219941 4.025239 8.806459 2.146489 6.912407 47 H 10.897033 5.075218 13.184309 3.404368 10.998781 48 H 9.324455 5.884774 11.092366 3.404938 8.705367 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755562 4.825394 6.829808 6.063786 6.962676 34 H 7.021078 6.359801 8.228122 7.669745 8.514583 35 H 6.211729 4.761070 7.162924 5.941600 7.047788 36 H 7.669637 6.422058 8.738481 7.660650 8.735785 37 H 6.492799 5.654231 7.607126 6.900869 7.786331 38 H 6.947040 5.176127 7.788348 6.252193 7.487620 39 H 8.782177 6.970313 9.663044 8.043108 9.335715 40 H 11.150583 10.206546 12.381129 11.534264 12.557971 41 H 11.193359 9.448704 12.122119 10.523917 11.818886 42 H 9.268761 8.446115 10.381115 9.651256 10.555573 43 H 2.929751 4.299352 4.258229 5.300105 5.283166 44 H 9.811738 8.161105 10.523038 8.996818 10.151579 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276951 3.312130 0.000000 34 H 9.878823 2.593862 1.778320 0.000000 35 H 8.297137 3.058463 4.282395 4.730454 0.000000 36 H 10.023436 2.492837 4.743554 4.531048 1.775913 37 H 9.105245 2.474573 4.897820 4.856647 1.774434 38 H 8.654488 4.034883 2.571812 3.478964 3.480639 39 H 10.486104 4.305561 4.508529 4.617703 3.518799 40 H 13.917344 4.512084 6.141394 4.678339 6.463626 41 H 12.964235 5.796006 6.571737 6.158345 5.545971 42 H 11.835660 4.756169 3.632456 2.540780 6.741897 43 H 6.623135 5.156665 4.671491 5.291630 5.938294 44 H 11.136708 6.907494 4.774631 5.187815 7.120303 45 H 4.583693 6.828596 6.010752 7.074241 6.644176 46 H 4.597578 5.588906 4.280189 5.824766 3.959137 47 H 2.675653 8.947840 7.744594 9.086282 8.163117 48 H 2.675797 8.059325 6.514383 8.172794 6.186789 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815211 0.000000 39 H 3.149871 4.689405 2.394781 0.000000 40 H 4.973079 6.181359 6.023018 4.948314 0.000000 41 H 4.518753 6.285513 4.734761 2.494156 4.297952 42 H 6.246246 7.042844 4.522384 5.255260 4.317014 43 H 6.830495 5.623955 6.644435 8.318926 9.355297 44 H 7.183233 8.308085 3.709126 4.560078 6.823411 45 H 7.949821 6.655650 7.499276 9.293988 11.201524 46 H 5.630115 5.099305 4.217424 5.943335 9.439510 47 H 9.706594 8.493269 8.834691 10.723935 13.291029 48 H 7.930820 7.348400 6.307397 8.008318 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463362 7.604935 0.000000 44 H 5.541756 4.166382 9.360430 0.000000 45 H 11.636932 9.362768 2.295596 10.334161 0.000000 46 H 8.425465 7.825621 4.765774 7.322269 4.294798 47 H 13.175192 11.234722 4.715168 11.495818 2.455000 48 H 10.459451 10.012167 6.316036 8.902885 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627301 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 3103.0271316177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850115315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2812 2632. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2062 123. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003384 -0.000002210 2 9 0.000000382 -0.000002204 -0.000000388 3 9 -0.000000329 0.000001946 0.000000415 4 8 -0.000000224 0.000001628 0.000000611 5 7 0.000000308 -0.000000919 0.000003166 6 7 0.000000037 -0.000000388 -0.000001639 7 7 0.000000031 0.000000667 0.000003991 8 7 0.000000224 -0.000000716 0.000005475 9 7 -0.000000257 0.000001889 -0.000000525 10 6 -0.000000005 0.000000219 0.000000143 11 6 0.000000035 -0.000000363 -0.000001801 12 6 0.000000292 -0.000001336 0.000001479 13 6 -0.000000051 0.000000626 0.000000332 14 6 -0.000000248 0.000001135 -0.000002958 15 6 0.000000158 -0.000001190 -0.000001766 16 6 0.000000073 -0.000000625 -0.000000026 17 6 -0.000000475 0.000002344 0.000000425 18 6 0.000000282 -0.000001473 -0.000001677 19 6 -0.000000043 -0.000000173 -0.000000073 20 6 -0.000000481 0.000002799 0.000000644 21 6 0.000000246 -0.000001544 0.000004051 22 6 0.000000469 -0.000003151 -0.000002115 23 6 -0.000000193 0.000001509 0.000000393 24 6 0.000000060 -0.000000774 -0.000001493 25 6 -0.000000009 0.000000505 0.000005399 26 6 0.000000217 -0.000001715 -0.000001941 27 6 -0.000000166 0.000000842 -0.000000722 28 6 0.000000186 -0.000000966 -0.000001815 29 6 -0.000000149 0.000001569 -0.000000511 30 6 -0.000000049 0.000000606 -0.000000985 31 6 -0.000000481 0.000001276 -0.000000620 32 1 0.000000159 -0.000001349 -0.000002107 33 1 0.000000257 -0.000001428 0.000001552 34 1 0.000000451 -0.000002516 0.000001077 35 1 -0.000000407 0.000002114 -0.000002652 36 1 -0.000000354 0.000001693 -0.000002975 37 1 -0.000000202 0.000000681 -0.000004305 38 1 -0.000000252 0.000001717 0.000001898 39 1 -0.000000568 0.000003298 0.000000759 40 1 0.000000211 -0.000001152 -0.000000208 41 1 -0.000000669 0.000004103 0.000000907 42 1 0.000000540 -0.000002815 0.000003625 43 1 0.000000664 -0.000004243 -0.000002244 44 1 -0.000000156 0.000001567 0.000006374 45 1 0.000000457 -0.000002947 -0.000002507 46 1 -0.000000295 0.000001585 -0.000000456 47 1 0.000000244 -0.000001746 -0.000002034 48 1 -0.000000492 0.000002800 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001754 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 0.000000042 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= 2.09D-11 DEPred=-4.96D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.15603759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 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-3.13059 -0.00000 0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.191658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702616 2.596028 2 9 0 -3.549739 -0.996950 1.767321 3 9 0 -6.992065 -0.956241 -1.398041 4 8 0 -0.814855 0.235615 -1.266418 5 7 0 -2.118005 2.018920 0.700425 6 7 0 1.555449 -1.053177 0.250007 7 7 0 -1.848174 2.725562 -0.421911 8 7 0 -3.657578 3.572027 0.623992 9 7 0 8.632073 0.992231 -1.669904 10 6 0 -1.513919 -0.222731 -0.135134 11 6 0 -0.878886 -1.581454 0.288211 12 6 0 -1.366045 0.817228 1.003279 13 6 0 -2.998719 -0.432970 -0.467663 14 6 0 -0.818766 -2.562042 -0.887492 15 6 0 0.489171 -1.409247 0.897563 16 6 0 -3.943087 -0.804533 0.487826 17 6 0 -3.470891 -0.248746 -1.767165 18 6 0 2.658565 -0.984788 1.075105 19 6 0 -5.286271 -0.986600 0.208972 20 6 0 -4.810129 -0.420890 -2.100108 21 6 0 -3.202432 2.529621 1.300668 22 6 0 2.416983 -1.301261 2.383379 23 6 0 -5.695601 -0.786905 -1.100038 24 6 0 3.953523 -0.574081 0.498792 25 6 0 -2.798475 3.644445 -0.421778 26 6 0 5.151762 -0.726297 1.207625 27 6 0 3.989676 -0.017042 -0.785382 28 6 0 6.357026 -0.323095 0.655859 29 6 0 5.189582 0.387658 -1.348645 30 6 0 6.378890 0.237052 -0.626878 31 6 0 7.624974 0.654428 -1.203892 32 1 0 -1.530678 -1.998296 1.060822 33 1 0 -0.311728 1.081042 1.105881 34 1 0 -1.733459 0.429161 1.952141 35 1 0 -0.159698 -2.178697 -1.667192 36 1 0 -1.814750 -2.714474 -1.309964 37 1 0 -0.436463 -3.527450 -0.547871 38 1 0 -1.011848 1.182613 -1.366709 39 1 0 -2.757871 0.030870 -2.532843 40 1 0 -5.983272 -1.271844 0.986466 41 1 0 -5.164108 -0.275451 -3.113359 42 1 0 -3.611567 2.120394 2.212945 43 1 0 3.101842 -1.308129 3.218280 44 1 0 -2.866372 4.390510 -1.200264 45 1 0 5.152425 -1.174101 2.195111 46 1 0 3.063259 0.096638 -1.335597 47 1 0 7.280163 -0.445719 1.210626 48 1 0 5.209134 0.820631 -2.342303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600375 4.266424 6.292517 0.000000 5 N 5.073537 3.504797 6.083716 2.957507 0.000000 6 N 2.560130 5.326195 8.705485 3.094975 4.809878 7 N 5.960925 4.641676 6.400634 2.825027 1.353436 8 N 7.158797 4.711091 5.976005 4.773507 2.188211 9 N 9.348244 12.812802 15.747512 9.485764 11.056072 10 C 3.851187 2.891939 5.669485 1.406618 2.467403 11 C 2.834613 3.108515 6.372228 2.392219 3.829887 12 C 3.662978 2.939987 6.368959 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855145 14 C 3.920982 4.117737 6.399132 2.823205 5.019435 15 C 1.745161 4.152019 7.838616 3.014775 4.311445 16 C 5.233941 1.352351 3.588283 3.734316 3.368681 17 C 6.250861 3.613670 3.610466 2.745885 3.614085 18 C 2.534430 6.246788 9.962527 4.363114 5.654934 19 C 6.542096 2.333260 2.343746 4.864581 4.394609 20 C 7.399414 4.108215 2.353794 4.133794 4.587286 21 C 5.942298 3.574225 5.813397 4.189620 1.340555 22 C 1.715644 6.006155 10.146347 5.111533 5.867031 23 C 7.497148 3.587561 1.341007 4.989480 4.890145 24 C 3.981741 7.621478 11.115301 5.148689 6.605132 25 C 7.097827 5.186434 6.301238 4.033396 2.089188 26 C 4.705953 8.723682 12.422355 6.530443 7.787361 27 C 4.968843 8.019931 11.038845 4.835158 6.607309 28 C 6.079921 9.991668 13.521007 7.446018 8.792791 29 C 6.287150 9.380944 12.255653 6.006924 7.762766 30 C 6.759634 10.287499 13.446230 7.222118 8.782598 31 C 8.190716 11.680298 14.706794 8.450445 10.020674 32 H 2.775465 2.361872 6.079361 3.304361 4.075888 33 H 3.335173 3.903878 7.419370 2.568207 2.075246 34 H 3.345019 2.316640 6.387174 3.352672 2.059613 35 H 4.387738 4.968379 6.946085 2.533526 5.201978 36 H 4.787811 3.928073 5.468431 3.115238 5.151568 37 H 3.827762 4.632065 7.092942 3.849695 5.928579 38 H 5.213093 4.584051 6.351273 0.972456 2.489183 39 H 6.457840 4.491645 4.493391 2.328318 3.849130 40 H 6.948557 2.570483 2.608283 5.836133 5.084412 41 H 8.352200 5.191126 2.597541 4.752724 5.393314 42 H 5.821950 3.149641 5.825176 4.845612 2.128084 43 H 2.452565 6.815104 11.105008 6.151111 6.682489 44 H 8.044075 6.188560 6.756345 4.634248 3.130033 45 H 4.439709 8.714473 12.666762 7.041158 8.080138 46 H 4.897777 7.386188 10.110490 3.881220 5.889487 47 H 6.780733 10.858202 14.517654 8.492896 9.729354 48 H 7.108160 9.844311 12.366008 6.147212 8.023781 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979114 2.254852 0.000000 9 N 7.612381 10.695677 12.765298 0.000000 10 C 3.202967 2.981007 4.423995 10.333093 0.000000 11 C 2.491290 4.471486 5.864490 10.045716 1.558402 12 C 3.549783 2.430093 3.603318 10.350791 1.548989 13 C 4.651898 3.361870 4.203071 11.779300 1.536036 14 C 3.034382 5.406959 6.926056 10.127358 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546891 16 C 5.509291 4.204504 4.387976 12.884829 2.574380 17 C 5.475417 3.645467 4.511185 12.166808 2.548321 18 C 1.379250 6.026480 7.801393 6.864872 4.410786 19 C 6.842167 5.098890 4.858597 14.183309 3.864265 20 C 6.814940 4.635697 4.969153 13.523120 3.842576 21 C 6.047955 2.199929 1.323503 12.298104 3.533843 22 C 2.314100 6.502039 7.984025 7.766373 4.791463 23 C 7.380464 5.253568 5.111371 14.448955 4.328487 24 C 2.458086 6.737583 8.668030 5.389379 5.515273 25 C 6.440155 1.321899 1.355336 11.800402 4.085009 26 C 3.735954 7.973069 9.819404 4.831777 6.818203 27 C 2.840962 6.460223 8.564359 4.832479 5.545691 28 C 4.873692 8.819366 10.745478 3.509286 7.911228 29 C 4.223578 7.473596 9.607483 3.509909 6.839745 30 C 5.069438 8.597633 10.649762 2.595193 7.921468 31 C 6.470616 9.728393 11.796165 1.159968 9.242890 32 H 3.327891 4.961264 5.978547 10.939910 2.140846 33 H 2.962054 2.720159 4.199040 9.365065 2.164533 34 H 3.988922 3.304958 3.917119 10.994567 2.197698 35 H 2.807877 5.334177 7.110241 9.346123 2.829651 36 H 4.068373 5.512146 6.830542 11.090776 2.771192 37 H 3.275111 6.411627 7.883617 10.194352 3.500348 38 H 3.768759 1.993182 4.083145 9.650564 1.934901 39 H 5.246346 3.541885 4.828549 11.462971 2.713068 40 H 7.577764 5.921302 5.385474 15.026332 4.725859 41 H 7.554439 5.219712 5.571402 13.929293 4.711315 42 H 6.373597 3.227732 2.152703 12.894029 3.924772 43 H 3.356631 7.350123 8.731323 7.731070 5.807643 44 H 7.161670 2.101098 2.150310 11.999296 4.923985 45 H 4.091001 8.429980 10.129674 5.633762 7.125678 46 H 2.471781 5.645196 7.815879 5.650269 4.742749 47 H 5.836450 9.800446 11.667074 3.491821 8.899252 48 H 4.855989 7.557927 9.746162 3.492575 7.152596 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167456 3.088195 1.393861 3.839495 4.492046 17 C 3.566395 3.638961 1.394844 3.627525 4.912192 18 C 3.672707 4.410205 5.889779 4.293175 2.217647 19 C 4.448052 4.387812 2.448925 4.862392 5.831682 20 C 4.744011 4.798506 2.438489 4.688918 6.168100 21 C 4.829583 2.528447 3.456217 6.032822 5.413418 22 C 3.915481 4.550161 6.181601 4.770559 2.436343 23 C 5.075361 5.073682 2.792551 5.194210 6.529098 24 C 4.940782 5.521598 7.020514 5.352431 3.585841 25 C 5.612390 3.475024 4.082586 6.531203 6.171634 26 C 6.159979 6.701196 8.326042 6.588374 4.722533 27 C 5.225217 5.707807 7.007968 5.441375 4.126024 28 C 7.353711 7.814529 9.423606 7.673774 5.972426 29 C 6.586578 6.977988 8.276342 6.709220 5.510733 30 C 7.537883 7.935870 9.402863 7.727167 6.302620 31 C 8.918586 9.259402 10.704547 9.041158 7.719751 32 H 1.093397 2.820920 2.634702 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183621 2.624190 34 H 2.746184 1.089004 2.863494 4.224627 3.071149 35 H 2.167379 4.190735 3.542101 1.090530 2.755187 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424005 2.714046 3.780129 3.754694 39 H 3.753468 3.880683 2.130288 3.631873 4.938107 40 H 5.161218 5.067869 3.424289 5.643444 6.474512 41 H 5.624896 5.706658 3.422490 5.391195 7.023714 42 H 4.987567 2.864246 3.752453 6.271974 5.568181 43 H 4.950374 5.420828 7.181150 5.813847 3.495997 44 H 6.467613 4.458130 4.880592 7.254551 7.021234 45 H 6.338685 6.919270 8.607020 6.861774 4.846118 46 H 4.581840 5.060466 6.146655 4.726467 3.725671 47 H 8.289200 8.740420 10.415001 8.629807 6.866147 48 H 7.053623 7.377391 8.512029 7.063606 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630174 6.796359 0.000000 19 C 1.383854 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510821 4.147649 6.837634 4.230603 4.780741 22 C 6.655099 7.280237 1.367515 8.010441 8.550313 23 C 2.364938 2.384115 8.634958 1.385979 1.384979 24 C 7.899980 7.769320 1.475714 9.253538 9.142174 25 C 4.683046 4.173625 7.310933 5.294672 4.836372 26 C 9.123624 9.133870 2.510062 10.488928 10.501126 27 C 8.072790 7.528456 2.483908 9.379338 8.906636 28 C 10.312728 10.122477 3.780505 11.670746 11.502620 29 C 9.391464 8.693904 3.763538 10.679806 10.060450 30 C 10.434112 9.927460 4.269714 11.758910 11.304753 31 C 11.781788 11.146803 5.704916 13.091578 12.513644 32 H 2.751928 3.850047 4.310124 3.981664 4.820216 33 H 4.138134 4.472476 3.618183 5.461288 5.724489 34 H 2.923812 4.160705 4.696629 4.203033 5.158411 35 H 4.565793 3.833890 4.109528 5.587740 4.990372 36 H 3.377831 3.005271 5.356390 4.164634 3.854498 37 H 4.558877 4.630803 4.321849 5.527148 5.584721 38 H 3.997526 2.873334 4.912435 5.045686 4.187605 39 H 3.350683 1.082981 6.586853 3.865955 2.145485 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411911 4.633993 7.088822 4.058812 5.147534 43 H 7.572319 8.317317 2.212293 8.917384 9.574535 44 H 5.567534 4.712698 8.037168 6.062605 5.266638 45 H 9.261736 9.535067 2.740363 10.627619 10.875142 46 H 7.295606 6.557489 2.672965 8.560009 7.927329 47 H 11.252224 11.157563 4.654904 12.617890 12.535420 48 H 9.716684 8.764542 4.630725 10.951192 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793603 8.843799 0.000000 24 C 7.841151 2.537994 9.783003 0.000000 25 C 2.091132 7.715562 5.337625 8.014542 0.000000 26 C 8.966728 3.031831 11.090278 1.400496 9.217624 27 C 7.909710 3.763459 9.720921 1.400251 7.721249 28 C 9.996850 4.411924 12.188688 2.421671 10.036228 29 C 9.057193 4.946489 10.951192 2.421943 8.676104 30 C 10.038578 5.208144 12.127066 2.794187 9.791651 31 C 11.270398 6.619396 13.398729 4.229411 10.871991 32 H 4.832630 4.221261 4.845964 5.693920 5.970421 33 H 3.239211 3.840993 6.110760 4.615231 3.884416 34 H 2.644661 4.517354 5.147153 5.954870 4.136158 35 H 6.343082 4.880194 5.736286 4.917811 6.513308 36 H 6.020099 5.791849 4.338271 6.412944 6.495570 37 H 6.910556 4.657284 5.956006 5.393503 7.551892 38 H 3.705130 5.655941 5.087991 5.587574 3.185207 39 H 4.597521 7.261055 3.369265 7.389153 4.185233 40 H 4.720480 8.515663 2.161347 9.973194 6.024615 41 H 5.585718 9.420157 2.144185 9.811627 5.310972 42 H 1.080328 6.933987 4.875597 8.211522 3.150495 43 H 7.625577 1.079879 9.813997 2.942754 8.520079 44 H 3.135364 8.552929 5.900865 8.604936 1.080400 45 H 9.182658 2.744861 11.344056 2.162149 9.658328 46 H 7.219985 4.025242 8.806462 2.146489 6.912447 47 H 10.897043 5.075217 13.184311 3.404368 10.998779 48 H 9.324501 5.884777 11.092368 3.404938 8.705409 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804009 6.148833 8.073796 7.527297 8.390852 33 H 5.755567 4.825427 6.829818 6.063818 6.962697 34 H 7.021086 6.359827 8.228134 7.669772 8.514603 35 H 6.211734 4.761055 7.162926 5.941586 7.047782 36 H 7.669641 6.422047 8.738482 7.660638 8.735780 37 H 6.492803 5.654210 7.607125 6.900848 7.786319 38 H 6.947030 5.176134 7.788341 6.252201 7.487620 39 H 8.782181 6.970316 9.663046 8.043110 9.335718 40 H 11.150584 10.206550 12.381130 11.534269 12.557974 41 H 11.193362 9.448705 12.122121 10.523917 11.818886 42 H 9.268778 8.446153 10.381137 9.651296 10.555606 43 H 2.929750 4.299356 4.258229 5.300109 5.283169 44 H 9.811734 8.161130 10.523039 8.996846 10.151595 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276974 3.312128 0.000000 34 H 9.878844 2.593861 1.778320 0.000000 35 H 8.297130 3.058463 4.282400 4.730456 0.000000 36 H 10.023429 2.492837 4.743556 4.531045 1.775913 37 H 9.105232 2.474573 4.897821 4.856648 1.774434 38 H 8.654489 4.034882 2.571806 3.478962 3.480641 39 H 10.486105 4.305571 4.508524 4.617698 3.518813 40 H 13.917347 4.512078 6.141396 4.678339 6.463614 41 H 12.964234 5.796016 6.571732 6.158338 5.545978 42 H 11.835695 4.756163 3.632462 2.540783 6.741888 43 H 6.623138 5.156665 4.671491 5.291636 5.938296 44 H 11.136726 6.907491 4.774630 5.187816 7.120295 45 H 4.583693 6.828600 6.010746 7.074241 6.644189 46 H 4.597577 5.588902 4.280234 5.824800 3.959111 47 H 2.675653 8.947842 7.744598 9.086289 8.163123 48 H 2.675796 8.059322 6.514423 8.172826 6.186768 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979341 4.815212 0.000000 39 H 3.149892 4.689423 2.394782 0.000000 40 H 4.973062 6.181346 6.023026 4.948314 0.000000 41 H 4.518768 6.285528 4.734765 2.494155 4.297952 42 H 6.246230 7.042835 4.522377 5.255228 4.317003 43 H 6.830495 5.623955 6.644423 8.318928 9.355298 44 H 7.183226 8.308079 3.709119 4.560044 6.823423 45 H 7.949832 6.655665 7.499262 9.293992 11.201524 46 H 5.630095 5.099273 4.217441 5.943339 9.439515 47 H 9.706599 8.493274 8.834681 10.723938 13.291029 48 H 7.930802 7.348371 6.307411 8.008320 11.862930 41 42 43 44 45 41 H 0.000000 42 H 6.043177 0.000000 43 H 10.463365 7.604954 0.000000 44 H 5.541725 4.166382 9.360427 0.000000 45 H 11.636936 9.362776 2.295589 10.334146 0.000000 46 H 8.425465 7.825665 4.765779 7.322307 4.294798 47 H 13.175194 11.234739 4.715166 11.495812 2.454999 48 H 10.459449 10.012214 6.316041 8.902926 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627300 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 3103.0271476865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850275784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3395 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3420 3117. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000461 -0.000003333 -0.000002248 2 9 0.000000333 -0.000002193 -0.000000341 3 9 -0.000000276 0.000001922 0.000000432 4 8 -0.000000316 0.000001498 0.000000649 5 7 0.000000069 -0.000000899 0.000003123 6 7 0.000000014 -0.000000414 -0.000001498 7 7 -0.000000208 0.000000299 0.000003997 8 7 0.000000272 -0.000000773 0.000005532 9 7 -0.000000535 0.000001908 -0.000000431 10 6 0.000000033 0.000000121 0.000000127 11 6 0.000000017 -0.000000418 -0.000001687 12 6 0.000000247 -0.000001166 0.000001505 13 6 -0.000000191 0.000000670 0.000000031 14 6 -0.000000246 0.000001098 -0.000003059 15 6 0.000000179 -0.000001201 -0.000001820 16 6 0.000000106 -0.000000465 -0.000000116 17 6 -0.000000267 0.000002289 0.000000751 18 6 0.000000150 -0.000001448 -0.000001782 19 6 0.000000149 -0.000000117 0.000000149 20 6 -0.000000402 0.000002738 0.000000600 21 6 0.000000591 -0.000001589 0.000004102 22 6 0.000000561 -0.000003202 -0.000002069 23 6 -0.000000394 0.000001558 0.000000271 24 6 0.000000170 -0.000000758 -0.000001463 25 6 0.000000043 0.000000769 0.000005449 26 6 0.000000267 -0.000001786 -0.000001979 27 6 -0.000000182 0.000000977 -0.000000848 28 6 0.000000073 -0.000001228 -0.000001390 29 6 -0.000000612 0.000001613 -0.000000571 30 6 -0.000000314 0.000000621 -0.000000945 31 6 0.000000381 0.000001406 -0.000000944 32 1 0.000000225 -0.000001325 -0.000002118 33 1 0.000000286 -0.000001456 0.000001624 34 1 0.000000428 -0.000002467 0.000000985 35 1 -0.000000407 0.000002107 -0.000002641 36 1 -0.000000326 0.000001697 -0.000002967 37 1 -0.000000209 0.000000681 -0.000004322 38 1 -0.000000332 0.000001770 0.000001790 39 1 -0.000000516 0.000003220 0.000000731 40 1 0.000000155 -0.000001118 -0.000000196 41 1 -0.000000694 0.000004046 0.000000854 42 1 0.000000563 -0.000002724 0.000003615 43 1 0.000000712 -0.000004236 -0.000002241 44 1 -0.000000138 0.000001589 0.000006370 45 1 0.000000468 -0.000003049 -0.000002552 46 1 -0.000000245 0.000001648 -0.000000392 47 1 0.000000320 -0.000001818 -0.000002071 48 1 -0.000000467 0.000002937 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000122 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= 1.96D-11 DEPred=-1.19D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.29287292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826025D-03 Quartic linear search produced a step of -0.66462. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 -0.00000 0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92496 0.00000 -0.00000 0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 -0.00000 0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 0.00000 2.12007 A53 2.09676 0.00000 -0.00000 0.00000 -0.00000 2.09676 A54 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 -0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 -0.00000 -0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 -0.00000 0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 -0.00000 0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A75 2.08857 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 -0.00001 0.00000 -0.00000 -2.84255 D6 -0.75684 -0.00000 -0.00001 0.00000 -0.00000 -0.75684 D7 1.35651 0.00000 -0.00001 0.00000 -0.00000 1.35651 D8 3.03735 0.00000 0.00001 -0.00000 0.00000 3.03735 D9 0.00992 0.00000 -0.00000 0.00000 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-3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 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 0.000014 0.000004 NO Predicted change in Energy=-4.745830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702627 2.596025 2 9 0 -3.549739 -0.996930 1.767327 3 9 0 -6.992069 -0.956239 -1.398031 4 8 0 -0.814857 0.235604 -1.266426 5 7 0 -2.117996 2.018920 0.700416 6 7 0 1.555447 -1.053180 0.250006 7 7 0 -1.848170 2.725557 -0.421924 8 7 0 -3.657560 3.572036 0.623991 9 7 0 8.632066 0.992256 -1.669892 10 6 0 -1.513919 -0.222736 -0.135139 11 6 0 -0.878889 -1.581459 0.288209 12 6 0 -1.366037 0.817227 1.003270 13 6 0 -2.998720 -0.432972 -0.467662 14 6 0 -0.818769 -2.562049 -0.887492 15 6 0 0.489169 -1.409253 0.897562 16 6 0 -3.943088 -0.804523 0.487831 17 6 0 -3.470893 -0.248759 -1.767166 18 6 0 2.658563 -0.984794 1.075104 19 6 0 -5.286273 -0.986588 0.208981 20 6 0 -4.810132 -0.420902 -2.100106 21 6 0 -3.202415 2.529629 1.300667 22 6 0 2.416981 -1.301271 2.383377 23 6 0 -5.695604 -0.786904 -1.100032 24 6 0 3.953520 -0.574082 0.498793 25 6 0 -2.798465 3.644446 -0.421786 26 6 0 5.151760 -0.726311 1.207620 27 6 0 3.989670 -0.017023 -0.785372 28 6 0 6.357024 -0.323104 0.655857 29 6 0 5.189575 0.387683 -1.348633 30 6 0 6.378885 0.237064 -0.626871 31 6 0 7.624968 0.654447 -1.203882 32 1 0 -1.530681 -1.998298 1.060821 33 1 0 -0.311720 1.081038 1.105868 34 1 0 -1.733449 0.429163 1.952135 35 1 0 -0.159700 -2.178707 -1.667192 36 1 0 -1.814753 -2.714480 -1.309965 37 1 0 -0.436468 -3.527458 -0.547869 38 1 0 -1.011851 1.182602 -1.366722 39 1 0 -2.757873 0.030847 -2.532848 40 1 0 -5.983274 -1.271822 0.986477 41 1 0 -5.164112 -0.275472 -3.113359 42 1 0 -3.611545 2.120407 2.212948 43 1 0 3.101841 -1.308142 3.218277 44 1 0 -2.866365 4.390509 -1.200274 45 1 0 5.152425 -1.174131 2.195099 46 1 0 3.063252 0.096667 -1.335583 47 1 0 7.280162 -0.445738 1.210620 48 1 0 5.209125 0.820671 -2.342284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600380 4.266424 6.292516 0.000000 5 N 5.073541 3.504788 6.083719 2.957508 0.000000 6 N 2.560130 5.326195 8.705484 3.094975 4.809870 7 N 5.960933 4.641667 6.400633 2.825029 1.353436 8 N 7.158799 4.711082 5.976018 4.773512 2.188211 9 N 9.348244 12.812795 15.747512 9.485761 11.056050 10 C 3.851190 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662982 2.939983 6.368961 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117750 6.399134 2.823202 5.019435 15 C 1.745161 4.152021 7.838615 3.014777 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368678 17 C 6.250860 3.613670 3.610466 2.745884 3.614092 18 C 2.534430 6.246786 9.962525 4.363116 5.654927 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133793 4.587292 21 C 5.942299 3.574216 5.813409 4.189624 1.340555 22 C 1.715644 6.006155 10.146345 5.111538 5.867031 23 C 7.497146 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621475 11.115300 5.148690 6.605120 25 C 7.097833 5.186424 6.301243 4.033400 2.089188 26 C 4.705953 8.723681 12.422354 6.530445 7.787356 27 C 4.968842 8.019924 11.038844 4.835154 6.607286 28 C 6.079920 9.991665 13.521006 7.446019 8.792782 29 C 6.287149 9.380937 12.255652 6.006920 7.762740 30 C 6.759634 10.287493 13.446229 7.222116 8.782579 31 C 8.190716 11.680292 14.706794 8.450443 10.020653 32 H 2.775464 2.361881 6.079358 3.304361 4.075890 33 H 3.335180 3.903876 7.419371 2.568206 2.075246 34 H 3.345020 2.316637 6.387177 3.352672 2.059612 35 H 4.387736 4.968389 6.946089 2.533524 5.201977 36 H 4.787809 3.928088 5.468434 3.115234 5.151569 37 H 3.827758 4.632079 7.092943 3.849693 5.928580 38 H 5.213101 4.584048 6.351269 0.972456 2.489185 39 H 6.457838 4.491645 4.493391 2.328317 3.849139 40 H 6.948557 2.570483 2.608283 5.836133 5.084407 41 H 8.352197 5.191126 2.597541 4.752723 5.393323 42 H 5.821948 3.149633 5.825192 4.845615 2.128084 43 H 2.452566 6.815103 11.105006 6.151117 6.682489 44 H 8.044082 6.188550 6.756350 4.634252 3.130034 45 H 4.439709 8.714474 12.666759 7.041162 8.080141 46 H 4.897776 7.386180 10.110489 3.881213 5.889455 47 H 6.780733 10.858200 14.517653 8.492898 9.729349 48 H 7.108159 9.844302 12.366008 6.147206 8.023748 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695658 12.765268 0.000000 10 C 3.202964 2.981007 4.423999 10.333087 0.000000 11 C 2.491290 4.471486 5.864493 10.045717 1.558402 12 C 3.549775 2.430094 3.603318 10.350773 1.548989 13 C 4.651897 3.361869 4.203078 11.779296 1.536036 14 C 3.034384 5.406959 6.926061 10.127365 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509290 4.204499 4.387976 12.884824 2.574380 17 C 5.475415 3.645472 4.511202 12.166807 2.548321 18 C 1.379249 6.026478 7.801385 6.864872 4.410785 19 C 6.842167 5.098884 4.858600 14.183305 3.864265 20 C 6.814939 4.635700 4.969172 13.523120 3.842575 21 C 6.047946 2.199929 1.323503 12.298076 3.533846 22 C 2.314101 6.502044 7.984022 7.766372 4.791465 23 C 7.380464 5.253567 5.111383 14.448954 4.328487 24 C 2.458086 6.737577 8.668016 5.389379 5.515269 25 C 6.440151 1.321899 1.355336 11.800378 4.085011 26 C 3.735953 7.973069 9.819396 4.831777 6.818201 27 C 2.840964 6.460203 8.564332 4.832479 5.545684 28 C 4.873692 8.819362 10.745465 3.509287 7.911225 29 C 4.223579 7.473573 9.607453 3.509909 6.839737 30 C 5.069438 8.597619 10.649739 2.595193 7.921463 31 C 6.470616 9.728376 11.796139 1.159968 9.242885 32 H 3.327891 4.961265 5.978550 10.939910 2.140846 33 H 2.962043 2.720160 4.199038 9.365043 2.164533 34 H 3.988913 3.304957 3.917118 10.994547 2.197698 35 H 2.807879 5.334176 7.110245 9.346130 2.829650 36 H 4.068374 5.512145 6.830549 11.090783 2.771192 37 H 3.275115 6.411627 7.883622 10.194364 3.500348 38 H 3.768760 1.993184 4.083149 9.650559 1.934901 39 H 5.246343 3.541895 4.828570 11.462971 2.713067 40 H 7.577764 5.921295 5.385471 15.026328 4.725859 41 H 7.554437 5.219719 5.571427 13.929295 4.711314 42 H 6.373586 3.227732 2.152703 12.893998 3.924776 43 H 3.356631 7.350129 8.731320 7.731068 5.807645 44 H 7.161667 2.101098 2.150310 11.999274 4.923987 45 H 4.090999 8.429989 10.129675 5.633763 7.125679 46 H 2.471784 5.645166 7.815845 5.650269 4.742739 47 H 5.836449 9.800447 11.667066 3.491821 8.899251 48 H 4.855991 7.557896 9.746123 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492046 17 C 3.566391 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410198 5.889778 4.293175 2.217647 19 C 4.448054 4.387812 2.448925 4.862399 5.831682 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032826 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521587 7.020512 5.352433 3.585841 25 C 5.612393 3.475025 4.082590 6.531207 6.171635 26 C 6.159977 6.701191 8.326041 6.588372 4.722532 27 C 5.225218 5.707786 7.007963 5.441385 4.126025 28 C 7.353710 7.814520 9.423604 7.673774 5.972425 29 C 6.586579 6.977966 8.276337 6.709230 5.510734 30 C 7.537883 7.935854 9.402860 7.727172 6.302620 31 C 8.918587 9.259384 10.704544 9.041164 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190733 3.542104 1.090530 2.755187 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780126 3.754697 39 H 3.753462 3.880687 2.130288 3.631863 4.938104 40 H 5.161222 5.067868 3.424289 5.643453 6.474513 41 H 5.624891 5.706662 3.422490 5.391189 7.023711 42 H 4.987569 2.864246 3.752462 6.271979 5.568177 43 H 4.950374 5.420829 7.181150 5.813846 3.495998 44 H 6.467615 4.458131 4.880595 7.254554 7.021236 45 H 6.338682 6.919271 8.607019 6.861766 4.846116 46 H 4.581842 5.060439 6.146650 4.726483 3.725672 47 H 8.289199 8.740414 10.415000 8.629805 6.866146 48 H 7.053626 7.377365 8.512024 7.063620 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796358 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510822 4.147664 6.837624 4.230606 4.780757 22 C 6.655099 7.280237 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769319 1.475714 9.253536 9.142173 25 C 4.683043 4.173637 7.310929 5.294670 4.836384 26 C 9.123623 9.133869 2.510061 10.488926 10.501125 27 C 8.072785 7.528455 2.483908 9.379335 8.906635 28 C 10.312725 10.122476 3.780505 11.670744 11.502620 29 C 9.391459 8.693902 3.763538 10.679802 10.060450 30 C 10.434108 9.927459 4.269714 11.758907 11.304753 31 C 11.781783 11.146803 5.704916 13.091575 12.513644 32 H 2.751931 3.850041 4.310123 3.981665 4.820211 33 H 4.138133 4.472478 3.618175 5.461288 5.724491 34 H 2.923811 4.160708 4.696619 4.203034 5.158415 35 H 4.565801 3.833888 4.109528 5.587748 4.990372 36 H 3.377842 3.005265 5.356390 4.164644 3.854493 37 H 4.558885 4.630798 4.321851 5.527155 5.584717 38 H 3.997522 2.873332 4.912439 5.045682 4.187602 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411915 4.634009 7.088809 4.058820 5.147553 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567530 4.712709 8.037167 6.062601 5.266650 45 H 9.261735 9.535066 2.740362 10.627618 10.875140 46 H 7.295600 6.557487 2.672965 8.560005 7.927328 47 H 11.252222 11.157563 4.654904 12.617888 12.535419 48 H 9.716677 8.764540 4.630725 10.951188 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793614 8.843797 0.000000 24 C 7.841136 2.537993 9.783002 0.000000 25 C 2.091132 7.715564 5.337630 8.014533 0.000000 26 C 8.966719 3.031831 11.090277 1.400496 9.217623 27 C 7.909683 3.763458 9.720919 1.400251 7.721226 28 C 9.996836 4.411924 12.188687 2.421671 10.036221 29 C 9.057163 4.946488 10.951191 2.421943 8.676078 30 C 10.038554 5.208143 12.127064 2.794186 9.791633 31 C 11.270372 6.619395 13.398728 4.229411 10.871970 32 H 4.832633 4.221260 4.845961 5.693920 5.970423 33 H 3.239209 3.840994 6.110762 4.615217 3.884416 34 H 2.644660 4.517350 5.147156 5.954857 4.136157 35 H 6.343085 4.880193 5.736290 4.917813 6.513311 36 H 6.020106 5.791848 4.338275 6.412946 6.495574 37 H 6.910560 4.657282 5.956008 5.393508 7.551895 38 H 3.705133 5.655949 5.087987 5.587575 3.185211 39 H 4.597539 7.261055 3.369265 7.389152 4.185251 40 H 4.720479 8.515661 2.161347 9.973192 6.024608 41 H 5.585738 9.420156 2.144185 9.811626 5.310989 42 H 1.080328 6.933978 4.875612 8.211504 3.150495 43 H 7.625572 1.079879 9.813996 2.942753 8.520081 44 H 3.135364 8.552933 5.900869 8.604930 1.080400 45 H 9.182657 2.744862 11.344054 2.162148 9.658334 46 H 7.219951 4.025240 8.806460 2.146489 6.912415 47 H 10.897033 5.075217 13.184310 3.404368 10.998776 48 H 9.324464 5.884775 11.092367 3.404938 8.705373 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148834 8.073795 7.527298 8.390852 33 H 5.755561 4.825400 6.829807 6.063791 6.962678 34 H 7.021078 6.359806 8.228122 7.669749 8.514585 35 H 6.211731 4.761066 7.162926 5.941597 7.047787 36 H 7.669638 6.422055 8.738482 7.660647 8.735785 37 H 6.492801 5.654225 7.607126 6.900863 7.786328 38 H 6.947035 5.176127 7.788344 6.252192 7.487617 39 H 8.782180 6.970315 9.663046 8.043110 9.335717 40 H 11.150582 10.206547 12.381128 11.534265 12.557971 41 H 11.193361 9.448706 12.122121 10.523918 11.818887 42 H 9.268765 8.446124 10.381119 9.651264 10.555580 43 H 2.929750 4.299353 4.258229 5.300106 5.283166 44 H 9.811734 8.161109 10.523035 8.996821 10.151579 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276953 3.312130 0.000000 34 H 9.878825 2.593863 1.778320 0.000000 35 H 8.297136 3.058463 4.282395 4.730455 0.000000 36 H 10.023435 2.492837 4.743555 4.531048 1.775913 37 H 9.105242 2.474574 4.897820 4.856648 1.774434 38 H 8.654485 4.034882 2.571809 3.478963 3.480638 39 H 10.486106 4.305564 4.508527 4.617702 3.518805 40 H 13.917344 4.512081 6.141395 4.678339 6.463623 41 H 12.964236 5.796009 6.571735 6.158342 5.545975 42 H 11.835666 4.756167 3.632459 2.540782 6.741892 43 H 6.623136 5.156665 4.671493 5.291633 5.938294 44 H 11.136707 6.907493 4.774631 5.187816 7.120298 45 H 4.583693 6.828598 6.010748 7.074239 6.644180 46 H 4.597578 5.588904 4.280199 5.824773 3.959129 47 H 2.675653 8.947841 7.744591 9.086281 8.163120 48 H 2.675797 8.059324 6.514390 8.172800 6.186784 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815210 0.000000 39 H 3.149879 4.689412 2.394782 0.000000 40 H 4.973075 6.181357 6.023022 4.948314 0.000000 41 H 4.518760 6.285520 4.734763 2.494155 4.297952 42 H 6.246240 7.042840 4.522380 5.255245 4.317007 43 H 6.830494 5.623953 6.644432 8.318928 9.355296 44 H 7.183230 8.308082 3.709123 4.560064 6.823416 45 H 7.949824 6.655655 7.499271 9.293991 11.201523 46 H 5.630109 5.099295 4.217427 5.943338 9.439510 47 H 9.706597 8.493272 8.834686 10.723937 13.291027 48 H 7.930815 7.348392 6.307398 8.008320 11.862925 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463364 7.604945 0.000000 44 H 5.541743 4.166382 9.360432 0.000000 45 H 11.636934 9.362771 2.295593 10.334155 0.000000 46 H 8.425466 7.825631 4.765775 7.322277 4.294798 47 H 13.175194 11.234725 4.715167 11.495812 2.454999 48 H 10.459452 10.012177 6.316038 8.902891 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627301 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 3103.0272474719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851273732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 0.000001 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 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1608 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000536 -0.000003394 -0.000002253 2 9 0.000000379 -0.000002247 -0.000000409 3 9 -0.000000338 0.000001930 0.000000410 4 8 -0.000000268 0.000001673 0.000000593 5 7 0.000000107 -0.000000890 0.000003096 6 7 0.000000027 -0.000000409 -0.000001568 7 7 0.000000041 0.000000567 0.000004036 8 7 0.000000185 -0.000000758 0.000005482 9 7 -0.000000288 0.000001878 -0.000000524 10 6 -0.000000028 0.000000141 0.000000150 11 6 0.000000018 -0.000000373 -0.000001707 12 6 0.000000281 -0.000001243 0.000001490 13 6 -0.000000132 0.000000671 0.000000223 14 6 -0.000000243 0.000001113 -0.000002986 15 6 0.000000164 -0.000001231 -0.000001796 16 6 0.000000116 -0.000000490 -0.000000059 17 6 -0.000000363 0.000002290 0.000000582 18 6 0.000000233 -0.000001501 -0.000001722 19 6 0.000000030 -0.000000198 0.000000005 20 6 -0.000000455 0.000002802 0.000000620 21 6 0.000000420 -0.000001620 0.000004109 22 6 0.000000480 -0.000003084 -0.000002066 23 6 -0.000000248 0.000001513 0.000000363 24 6 0.000000085 -0.000000761 -0.000001491 25 6 0.000000026 0.000000549 0.000005408 26 6 0.000000287 -0.000001696 -0.000001938 27 6 -0.000000161 0.000000886 -0.000000790 28 6 0.000000151 -0.000000992 -0.000001706 29 6 -0.000000234 0.000001524 -0.000000525 30 6 -0.000000092 0.000000609 -0.000000995 31 6 -0.000000350 0.000001302 -0.000000661 32 1 0.000000192 -0.000001350 -0.000002122 33 1 0.000000270 -0.000001439 0.000001592 34 1 0.000000434 -0.000002502 0.000001025 35 1 -0.000000413 0.000002107 -0.000002637 36 1 -0.000000352 0.000001698 -0.000002972 37 1 -0.000000207 0.000000679 -0.000004310 38 1 -0.000000263 0.000001752 0.000001813 39 1 -0.000000546 0.000003309 0.000000764 40 1 0.000000193 -0.000001162 -0.000000208 41 1 -0.000000687 0.000004105 0.000000892 42 1 0.000000531 -0.000002786 0.000003620 43 1 0.000000676 -0.000004232 -0.000002235 44 1 -0.000000134 0.000001581 0.000006374 45 1 0.000000455 -0.000002953 -0.000002505 46 1 -0.000000276 0.000001579 -0.000000437 47 1 0.000000243 -0.000001749 -0.000002046 48 1 -0.000000482 0.000002802 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001753 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 0.000000047 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= -2.27D-12 DEPred=-4.75D-11 R= 4.79D-02 Trust test= 4.79D-02 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.07307913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.307483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702608 2.596029 2 9 0 -3.549740 -0.996959 1.767317 3 9 0 -6.992062 -0.956247 -1.398049 4 8 0 -0.814855 0.235621 -1.266414 5 7 0 -2.118011 2.018921 0.700431 6 7 0 1.555450 -1.053174 0.250007 7 7 0 -1.848179 2.725566 -0.421903 8 7 0 -3.657586 3.572026 0.623998 9 7 0 8.632078 0.992213 -1.669911 10 6 0 -1.513920 -0.222728 -0.135132 11 6 0 -0.878885 -1.581451 0.288212 12 6 0 -1.366049 0.817230 1.003283 13 6 0 -2.998719 -0.432969 -0.467663 14 6 0 -0.818764 -2.562038 -0.887492 15 6 0 0.489172 -1.409242 0.897564 16 6 0 -3.943088 -0.804538 0.487823 17 6 0 -3.470890 -0.248742 -1.767165 18 6 0 2.658566 -0.984784 1.075105 19 6 0 -5.286270 -0.986608 0.208967 20 6 0 -4.810126 -0.420887 -2.100111 21 6 0 -3.202439 2.529618 1.300673 22 6 0 2.416983 -1.301253 2.383380 23 6 0 -5.695599 -0.786909 -1.100044 24 6 0 3.953525 -0.574080 0.498792 25 6 0 -2.798481 3.644447 -0.421770 26 6 0 5.151763 -0.726288 1.207627 27 6 0 3.989680 -0.017052 -0.785387 28 6 0 6.357028 -0.323092 0.655860 29 6 0 5.189586 0.387644 -1.348653 30 6 0 6.378894 0.237044 -0.626882 31 6 0 7.624978 0.654416 -1.203898 32 1 0 -1.530677 -1.998294 1.060822 33 1 0 -0.311734 1.081044 1.105888 34 1 0 -1.733465 0.429159 1.952144 35 1 0 -0.159696 -2.178691 -1.667192 36 1 0 -1.814748 -2.714470 -1.309964 37 1 0 -0.436460 -3.527446 -0.547872 38 1 0 -1.011849 1.182620 -1.366703 39 1 0 -2.757869 0.030879 -2.532842 40 1 0 -5.983272 -1.271857 0.986458 41 1 0 -5.164105 -0.275446 -3.113362 42 1 0 -3.611576 2.120389 2.212949 43 1 0 3.101842 -1.308121 3.218281 44 1 0 -2.866377 4.390514 -1.200254 45 1 0 5.152425 -1.174083 2.195118 46 1 0 3.063264 0.096623 -1.335605 47 1 0 7.280164 -0.445710 1.210630 48 1 0 5.209140 0.820607 -2.342314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600372 4.266424 6.292517 0.000000 5 N 5.073533 3.504801 6.083718 2.957508 0.000000 6 N 2.560130 5.326196 8.705484 3.094976 4.809882 7 N 5.960921 4.641679 6.400637 2.825027 1.353436 8 N 7.158793 4.711096 5.976008 4.773507 2.188211 9 N 9.348245 12.812808 15.747513 9.485768 11.056087 10 C 3.851186 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108513 6.372228 2.392219 3.829887 12 C 3.662974 2.939989 6.368959 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920984 4.117732 6.399129 2.823206 5.019435 15 C 1.745161 4.152019 7.838616 3.014774 4.311446 16 C 5.233942 1.352351 3.588283 3.734316 3.368683 17 C 6.250861 3.613670 3.610466 2.745884 3.614084 18 C 2.534430 6.246790 9.962527 4.363113 5.654937 19 C 6.542096 2.333260 2.343747 4.864581 4.394612 20 C 7.399414 4.108215 2.353794 4.133793 4.587285 21 C 5.942296 3.574230 5.813399 4.189620 1.340555 22 C 1.715644 6.006157 10.146348 5.111532 5.867030 23 C 7.497148 3.587561 1.341007 4.989480 4.890146 24 C 3.981741 7.621481 11.115302 5.148691 6.605139 25 C 7.097823 5.186438 6.301241 4.033396 2.089188 26 C 4.705953 8.723685 12.422356 6.530443 7.787364 27 C 4.968843 8.019936 11.038845 4.835162 6.607324 28 C 6.079921 9.991671 13.521007 7.446019 8.792798 29 C 6.287151 9.380950 12.255654 6.006928 7.762782 30 C 6.759635 10.287504 13.446231 7.222121 8.782610 31 C 8.190717 11.680304 14.706794 8.450449 10.020687 32 H 2.775465 2.361869 6.079362 3.304362 4.075888 33 H 3.335167 3.903879 7.419370 2.568207 2.075246 34 H 3.345017 2.316642 6.387174 3.352673 2.059613 35 H 4.387740 4.968374 6.946080 2.533528 5.201979 36 H 4.787812 3.928066 5.468427 3.115240 5.151568 37 H 3.827765 4.632060 7.092939 3.849696 5.928580 38 H 5.213090 4.584053 6.351275 0.972456 2.489184 39 H 6.457839 4.491645 4.493391 2.328317 3.849128 40 H 6.948558 2.570483 2.608283 5.836133 5.084415 41 H 8.352200 5.191126 2.597541 4.752723 5.393313 42 H 5.821949 3.149646 5.825177 4.845612 2.128084 43 H 2.452565 6.815106 11.105009 6.151109 6.682488 44 H 8.044070 6.188564 6.756350 4.634248 3.130033 45 H 4.439709 8.714474 12.666762 7.041157 8.080136 46 H 4.897778 7.386194 10.110490 3.881226 5.889506 47 H 6.780733 10.858204 14.517655 8.492897 9.729358 48 H 7.108161 9.844318 12.366009 6.147218 8.023801 6 7 8 9 10 6 N 0.000000 7 N 5.129817 0.000000 8 N 6.979118 2.254852 0.000000 9 N 7.612381 10.695691 12.765316 0.000000 10 C 3.202968 2.981007 4.423996 10.333097 0.000000 11 C 2.491290 4.471486 5.864491 10.045716 1.558402 12 C 3.549788 2.430093 3.603318 10.350803 1.548989 13 C 4.651899 3.361871 4.203072 11.779303 1.536036 14 C 3.034381 5.406960 6.926056 10.127353 2.553754 15 C 1.297330 4.929588 6.487177 8.869376 2.546891 16 C 5.509292 4.204507 4.387980 12.884833 2.574380 17 C 5.475417 3.645467 4.511184 12.166810 2.548321 18 C 1.379250 6.026481 7.801396 6.864872 4.410787 19 C 6.842168 5.098893 4.858601 14.183312 3.864265 20 C 6.814940 4.635697 4.969153 13.523120 3.842576 21 C 6.047959 2.199929 1.323503 12.298121 3.533843 22 C 2.314100 6.502037 7.984025 7.766373 4.791463 23 C 7.380464 5.253570 5.111373 14.448957 4.328487 24 C 2.458086 6.737589 8.668037 5.389379 5.515275 25 C 6.440158 1.321899 1.355337 11.800418 4.085009 26 C 3.735954 7.973070 9.819407 4.831777 6.818204 27 C 2.840961 6.460237 8.564375 4.832479 5.545696 28 C 4.873693 8.819370 10.745484 3.509287 7.911230 29 C 4.223578 7.473612 9.607502 3.509909 6.839750 30 C 5.069438 8.597644 10.649776 2.595193 7.921472 31 C 6.470616 9.728406 11.796181 1.159968 9.242894 32 H 3.327890 4.961263 5.978546 10.939909 2.140846 33 H 2.962059 2.720158 4.199039 9.365080 2.164533 34 H 3.988928 3.304957 3.917119 10.994580 2.197698 35 H 2.807877 5.334178 7.110241 9.346119 2.829651 36 H 4.068372 5.512147 6.830541 11.090772 2.771192 37 H 3.275109 6.411628 7.883617 10.194345 3.500348 38 H 3.768760 1.993183 4.083146 9.650570 1.934902 39 H 5.246346 3.541883 4.828546 11.462971 2.713068 40 H 7.577764 5.921306 5.385480 15.026335 4.725859 41 H 7.554438 5.219712 5.571401 13.929292 4.711315 42 H 6.373602 3.227732 2.152703 12.894046 3.924772 43 H 3.356631 7.350121 8.731323 7.731072 5.807643 44 H 7.161673 2.101098 2.150310 11.999312 4.923985 45 H 4.091002 8.429977 10.129672 5.633762 7.125678 46 H 2.471780 5.645215 7.815900 5.650269 4.742755 47 H 5.836450 9.800449 11.667078 3.491821 8.899253 48 H 4.855989 7.557948 9.746185 3.492575 7.152603 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167455 3.088196 1.393861 3.839492 4.492046 17 C 3.566395 3.638960 1.394844 3.627525 4.912192 18 C 3.672707 4.410209 5.889780 4.293174 2.217647 19 C 4.448051 4.387813 2.448925 4.862388 5.831682 20 C 4.744012 4.798506 2.438489 4.688917 6.168100 21 C 4.829583 2.528447 3.456217 6.032822 5.413420 22 C 3.915481 4.550161 6.181601 4.770559 2.436343 23 C 5.075360 5.073682 2.792551 5.194207 6.529099 24 C 4.940782 5.521605 7.020516 5.352429 3.585841 25 C 5.612390 3.475024 4.082587 6.531204 6.171634 26 C 6.159979 6.701200 8.326043 6.588375 4.722533 27 C 5.225216 5.707819 7.007971 5.441370 4.126024 28 C 7.353711 7.814535 9.423607 7.673773 5.972426 29 C 6.586577 6.978001 8.276345 6.709214 5.510733 30 C 7.537883 7.935880 9.402866 7.727163 6.302620 31 C 8.918586 9.259413 10.704550 9.041154 7.719751 32 H 1.093397 2.820919 2.634703 2.149548 2.110313 33 H 2.842382 1.091653 3.462396 4.183622 2.624190 34 H 2.746184 1.089004 2.863494 4.224627 3.071151 35 H 2.167379 4.190736 3.542099 1.090530 2.755187 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424006 2.714047 3.780130 3.754693 39 H 3.753469 3.880682 2.130288 3.631876 4.938108 40 H 5.161217 5.067870 3.424289 5.643438 6.474512 41 H 5.624896 5.706657 3.422489 5.391195 7.023714 42 H 4.987567 2.864246 3.752454 6.271974 5.568183 43 H 4.950374 5.420828 7.181150 5.813848 3.495997 44 H 6.467613 4.458130 4.880593 7.254552 7.021234 45 H 6.338686 6.919270 8.607020 6.861777 4.846119 46 H 4.581839 5.060482 6.146659 4.726459 3.725670 47 H 8.289201 8.740424 10.415002 8.629808 6.866147 48 H 7.053623 7.377407 8.512033 7.063598 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796359 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510824 4.147648 6.837638 4.230605 4.780740 22 C 6.655100 7.280237 1.367515 8.010442 8.550313 23 C 2.364938 2.384115 8.634959 1.385979 1.384979 24 C 7.899982 7.769320 1.475714 9.253539 9.142174 25 C 4.683049 4.173624 7.310935 5.294676 4.836372 26 C 9.123626 9.133870 2.510062 10.488929 10.501126 27 C 8.072794 7.528457 2.483908 9.379341 8.906636 28 C 10.312730 10.122477 3.780505 11.670748 11.502620 29 C 9.391468 8.693905 3.763538 10.679809 10.060450 30 C 10.434115 9.927461 4.269714 11.758913 11.304753 31 C 11.781791 11.146804 5.704917 13.091581 12.513644 32 H 2.751928 3.850049 4.310124 3.981664 4.820218 33 H 4.138134 4.472475 3.618187 5.461288 5.724488 34 H 2.923812 4.160704 4.696634 4.203034 5.158410 35 H 4.565790 3.833889 4.109527 5.587736 4.990370 36 H 3.377826 3.005272 5.356390 4.164628 3.854497 37 H 4.558873 4.630804 4.321849 5.527144 5.584721 38 H 3.997527 2.873334 4.912435 5.045688 4.187605 39 H 3.350683 1.082981 6.586853 3.865955 2.145485 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411914 4.633992 7.088827 4.058815 5.147533 43 H 7.572320 8.317317 2.212293 8.917386 9.574535 44 H 5.567538 4.712697 8.037169 6.062609 5.266639 45 H 9.261736 9.535067 2.740363 10.627619 10.875142 46 H 7.295611 6.557491 2.672965 8.560012 7.927330 47 H 11.252226 11.157563 4.654904 12.617891 12.535419 48 H 9.716688 8.764543 4.630725 10.951196 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886635 0.000000 23 C 4.793604 8.843799 0.000000 24 C 7.841159 2.537994 9.783004 0.000000 25 C 2.091132 7.715560 5.337627 8.014548 0.000000 26 C 8.966732 3.031831 11.090279 1.400496 9.217626 27 C 7.909725 3.763460 9.720922 1.400251 7.721264 28 C 9.996857 4.411924 12.188689 2.421671 10.036233 29 C 9.057211 4.946490 10.951193 2.421944 8.676122 30 C 10.038591 5.208145 12.127067 2.794187 9.791663 31 C 11.270414 6.619397 13.398731 4.229412 10.872005 32 H 4.832629 4.221261 4.845965 5.693920 5.970421 33 H 3.239211 3.840992 6.110761 4.615239 3.884415 34 H 2.644660 4.517356 5.147153 5.954878 4.136157 35 H 6.343082 4.880195 5.736282 4.917810 6.513309 36 H 6.020098 5.791849 4.338268 6.412943 6.495571 37 H 6.910556 4.657285 5.956004 5.393500 7.551893 38 H 3.705130 5.655938 5.087992 5.587575 3.185207 39 H 4.597519 7.261054 3.369265 7.389153 4.185230 40 H 4.720484 8.515664 2.161347 9.973196 6.024620 41 H 5.585716 9.420156 2.144185 9.811626 5.310971 42 H 1.080328 6.933989 4.875598 8.211531 3.150495 43 H 7.625577 1.079879 9.813998 2.942754 8.520076 44 H 3.135364 8.552926 5.900868 8.604941 1.080400 45 H 9.182657 2.744860 11.344056 2.162149 9.658324 46 H 7.220004 4.025243 8.806463 2.146489 6.912467 47 H 10.897048 5.075216 13.184311 3.404368 10.998781 48 H 9.324523 5.884778 11.092370 3.404938 8.705432 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755571 4.825443 6.829824 6.063835 6.962710 34 H 7.021091 6.359840 8.228141 7.669786 8.514614 35 H 6.211736 4.761049 7.162926 5.941579 7.047779 36 H 7.669642 6.422042 8.738482 7.660633 8.735777 37 H 6.492803 5.654201 7.607124 6.900838 7.786313 38 H 6.947030 5.176141 7.788342 6.252208 7.487625 39 H 8.782180 6.970317 9.663046 8.043111 9.335718 40 H 11.150585 10.206553 12.381132 11.534272 12.557977 41 H 11.193361 9.448704 12.122120 10.523916 11.818885 42 H 9.268783 8.446168 10.381145 9.651314 10.555620 43 H 2.929749 4.299357 4.258229 5.300111 5.283170 44 H 9.811734 8.161144 10.523043 8.996863 10.151606 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276987 3.312126 0.000000 34 H 9.878856 2.593859 1.778320 0.000000 35 H 8.297126 3.058463 4.282402 4.730457 0.000000 36 H 10.023426 2.492836 4.743556 4.531044 1.775913 37 H 9.105225 2.474573 4.897822 4.856647 1.774434 38 H 8.654495 4.034882 2.571806 3.478962 3.480642 39 H 10.486105 4.305574 4.508523 4.617697 3.518814 40 H 13.917351 4.512078 6.141397 4.678340 6.463609 41 H 12.964233 5.796018 6.571731 6.158337 5.545977 42 H 11.835711 4.756163 3.632462 2.540783 6.741888 43 H 6.623139 5.156665 4.671489 5.291638 5.938297 44 H 11.136740 6.907491 4.774630 5.187816 7.120296 45 H 4.583692 6.828601 6.010744 7.074242 6.644193 46 H 4.597577 5.588902 4.280255 5.824815 3.959100 47 H 2.675653 8.947842 7.744602 9.086294 8.163125 48 H 2.675796 8.059322 6.514443 8.172842 6.186759 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979344 4.815213 0.000000 39 H 3.149896 4.689426 2.394780 0.000000 40 H 4.973055 6.181340 6.023028 4.948314 0.000000 41 H 4.518769 6.285529 4.734765 2.494155 4.297952 42 H 6.246228 7.042835 4.522378 5.255226 4.317008 43 H 6.830496 5.623957 6.644420 8.318927 9.355300 44 H 7.183228 8.308080 3.709119 4.560042 6.823429 45 H 7.949835 6.655669 7.499259 9.293992 11.201525 46 H 5.630088 5.099261 4.217452 5.943340 9.439519 47 H 9.706600 8.493274 8.834681 10.723937 13.291031 48 H 7.930795 7.348359 6.307422 8.008321 11.862934 41 42 43 44 45 41 H 0.000000 42 H 6.043175 0.000000 43 H 10.463365 7.604956 0.000000 44 H 5.541725 4.166382 9.360424 0.000000 45 H 11.636936 9.362776 2.295587 10.334141 0.000000 46 H 8.425464 7.825685 4.765781 7.322326 4.294798 47 H 13.175194 11.234745 4.715166 11.495814 2.454999 48 H 10.459448 10.012236 6.316043 8.902949 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0268512359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9847311362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2701 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2616 2106. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003343 -0.000002191 2 9 0.000000341 -0.000002185 -0.000000318 3 9 -0.000000210 0.000001944 0.000000458 4 8 -0.000000231 0.000001468 0.000000701 5 7 0.000000216 -0.000001087 0.000003057 6 7 0.000000125 -0.000000421 -0.000001531 7 7 -0.000000138 0.000000525 0.000003908 8 7 0.000000365 -0.000000875 0.000005448 9 7 -0.000000558 0.000001908 -0.000000416 10 6 0.000000075 0.000000215 0.000000052 11 6 0.000000028 -0.000000441 -0.000001741 12 6 0.000000340 -0.000001252 0.000001517 13 6 -0.000000086 0.000000691 0.000000069 14 6 -0.000000242 0.000001104 -0.000003062 15 6 0.000000176 -0.000001134 -0.000001790 16 6 -0.000000023 -0.000000576 0.000000031 17 6 -0.000000384 0.000002328 0.000000566 18 6 0.000000126 -0.000001443 -0.000001784 19 6 0.000000129 -0.000000115 0.000000099 20 6 -0.000000453 0.000002729 0.000000656 21 6 0.000000325 -0.000001356 0.000004138 22 6 0.000000568 -0.000003216 -0.000002123 23 6 -0.000000389 0.000001567 0.000000219 24 6 0.000000160 -0.000000756 -0.000001445 25 6 -0.000000043 0.000000734 0.000005532 26 6 0.000000203 -0.000001804 -0.000002000 27 6 -0.000000186 0.000000958 -0.000000800 28 6 0.000000057 -0.000001207 -0.000001369 29 6 -0.000000623 0.000001593 -0.000000587 30 6 -0.000000321 0.000000625 -0.000000949 31 6 0.000000422 0.000001409 -0.000000970 32 1 0.000000182 -0.000001327 -0.000002096 33 1 0.000000313 -0.000001443 0.000001624 34 1 0.000000401 -0.000002508 0.000001032 35 1 -0.000000397 0.000002118 -0.000002652 36 1 -0.000000328 0.000001695 -0.000002965 37 1 -0.000000206 0.000000690 -0.000004320 38 1 -0.000000373 0.000001737 0.000001871 39 1 -0.000000523 0.000003232 0.000000735 40 1 0.000000166 -0.000001121 -0.000000203 41 1 -0.000000678 0.000004063 0.000000882 42 1 0.000000551 -0.000002776 0.000003616 43 1 0.000000701 -0.000004235 -0.000002256 44 1 -0.000000141 0.000001558 0.000006380 45 1 0.000000467 -0.000003031 -0.000002545 46 1 -0.000000247 0.000001625 -0.000000411 47 1 0.000000337 -0.000001793 -0.000002055 48 1 -0.000000460 0.000002927 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000096 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.41D-11 DEPred=-1.31D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.43273545D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.023421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702641 2.596022 2 9 0 -3.549741 -0.996887 1.767337 3 9 0 -6.992074 -0.956236 -1.398016 4 8 0 -0.814860 0.235587 -1.266441 5 7 0 -2.117984 2.018918 0.700401 6 7 0 1.555443 -1.053188 0.250004 7 7 0 -1.848173 2.725546 -0.421949 8 7 0 -3.657529 3.572053 0.624002 9 7 0 8.632056 0.992296 -1.669870 10 6 0 -1.513917 -0.222744 -0.135148 11 6 0 -0.878892 -1.581468 0.288204 12 6 0 -1.366025 0.817225 1.003255 13 6 0 -2.998721 -0.432975 -0.467664 14 6 0 -0.818773 -2.562062 -0.887494 15 6 0 0.489165 -1.409263 0.897559 16 6 0 -3.943091 -0.804501 0.487839 17 6 0 -3.470895 -0.248787 -1.767171 18 6 0 2.658558 -0.984802 1.075103 19 6 0 -5.286277 -0.986562 0.208994 20 6 0 -4.810134 -0.420929 -2.100106 21 6 0 -3.202381 2.529645 1.300675 22 6 0 2.416977 -1.301284 2.383374 23 6 0 -5.695608 -0.786903 -1.100023 24 6 0 3.953514 -0.574083 0.498795 25 6 0 -2.798456 3.644447 -0.421794 26 6 0 5.151758 -0.726340 1.207611 27 6 0 3.989660 -0.016989 -0.785355 28 6 0 6.357020 -0.323122 0.655854 29 6 0 5.189564 0.387727 -1.348612 30 6 0 6.378878 0.237082 -0.626859 31 6 0 7.624960 0.654476 -1.203865 32 1 0 -1.530687 -1.998302 1.060817 33 1 0 -0.311706 1.081032 1.105845 34 1 0 -1.733433 0.429166 1.952123 35 1 0 -0.159698 -2.178724 -1.667192 36 1 0 -1.814756 -2.714488 -1.309971 37 1 0 -0.436479 -3.527471 -0.547867 38 1 0 -1.011864 1.182581 -1.366749 39 1 0 -2.757872 0.030796 -2.532860 40 1 0 -5.983280 -1.271775 0.986497 41 1 0 -5.164115 -0.275520 -3.113361 42 1 0 -3.611496 2.120434 2.212967 43 1 0 3.101837 -1.308154 3.218274 44 1 0 -2.866364 4.390506 -1.200285 45 1 0 5.152424 -1.174189 2.195077 46 1 0 3.063239 0.096721 -1.335558 47 1 0 7.280161 -0.445777 1.210608 48 1 0 5.209112 0.820743 -2.342251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754636 4.676620 0.000000 4 O 4.600388 4.266425 6.292514 0.000000 5 N 5.073544 3.504763 6.083721 2.957511 0.000000 6 N 2.560131 5.326197 8.705482 3.094977 4.809860 7 N 5.960945 4.641639 6.400620 2.825031 1.353436 8 N 7.158796 4.711056 5.976048 4.773526 2.188210 9 N 9.348243 12.812784 15.747512 9.485757 11.056016 10 C 3.851193 2.891942 5.669484 1.406617 2.467405 11 C 2.834613 3.108538 6.372226 2.392219 3.829887 12 C 3.662985 2.939973 6.368964 2.406991 1.449562 13 C 5.014517 2.369990 4.133549 2.419560 2.855146 14 C 3.920978 4.117777 6.399138 2.823199 5.019436 15 C 1.745161 4.152027 7.838612 3.014781 4.311441 16 C 5.233941 1.352351 3.588283 3.734315 3.368663 17 C 6.250855 3.613671 3.610466 2.745882 3.614107 18 C 2.534430 6.246784 9.962522 4.363119 5.654917 19 C 6.542092 2.333259 2.343746 4.864579 4.394596 20 C 7.399406 4.108216 2.353794 4.133791 4.587305 21 C 5.942293 3.574194 5.813440 4.189636 1.340555 22 C 1.715645 6.006154 10.146340 5.111545 5.867027 23 C 7.497141 3.587561 1.341006 4.989478 4.890149 24 C 3.981740 7.621470 11.115298 5.148691 6.605103 25 C 7.097839 5.186396 6.301248 4.033412 2.089188 26 C 4.705953 8.723679 12.422351 6.530449 7.787351 27 C 4.968841 8.019914 11.038842 4.835148 6.607246 28 C 6.079920 9.991660 13.521004 7.446021 8.792771 29 C 6.287148 9.380925 12.255651 6.006913 7.762698 30 C 6.759632 10.287484 13.446228 7.222114 8.782552 31 C 8.190715 11.680282 14.706794 8.450441 10.020623 32 H 2.775465 2.361903 6.079352 3.304361 4.075890 33 H 3.335190 3.903869 7.419374 2.568206 2.075248 34 H 3.345017 2.316625 6.387182 3.352671 2.059611 35 H 4.387732 4.968413 6.946100 2.533522 5.201979 36 H 4.787809 3.928123 5.468440 3.115225 5.151570 37 H 3.827755 4.632108 7.092943 3.849691 5.928580 38 H 5.213118 4.584037 6.351254 0.972456 2.489190 39 H 6.457832 4.491646 4.493392 2.328315 3.849163 40 H 6.948556 2.570483 2.608282 5.836132 5.084390 41 H 8.352190 5.191126 2.597541 4.752721 5.393342 42 H 5.821933 3.149617 5.825239 4.845628 2.128084 43 H 2.452567 6.815101 11.105001 6.151124 6.682486 44 H 8.044091 6.188521 6.756348 4.634264 3.130033 45 H 4.439709 8.714475 12.666755 7.041169 8.080150 46 H 4.897774 7.386166 10.110487 3.881200 5.889401 47 H 6.780733 10.858198 14.517651 8.492903 9.729345 48 H 7.108158 9.844287 12.366009 6.147195 8.023695 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612383 10.695638 12.765222 0.000000 10 C 3.202960 2.981005 4.424010 10.333076 0.000000 11 C 2.491290 4.471487 5.864501 10.045717 1.558402 12 C 3.549761 2.430095 3.603318 10.350742 1.548989 13 C 4.651895 3.361860 4.203096 11.779290 1.536036 14 C 3.034387 5.406957 6.926076 10.127375 2.553754 15 C 1.297330 4.929594 6.487173 8.869377 2.546890 16 C 5.509291 4.204476 4.387973 12.884816 2.574381 17 C 5.475411 3.645477 4.511248 12.166806 2.548320 18 C 1.379249 6.026481 7.801370 6.864872 4.410781 19 C 6.842167 5.098861 4.858603 14.183300 3.864265 20 C 6.814935 4.635701 4.969222 13.523120 3.842575 21 C 6.047933 2.199929 1.323503 12.298027 3.533856 22 C 2.314101 6.502054 7.984011 7.766370 4.791465 23 C 7.380462 5.253554 5.111411 14.448953 4.328487 24 C 2.458086 6.737574 8.667993 5.389379 5.515264 25 C 6.440149 1.321899 1.355336 11.800348 4.085017 26 C 3.735950 7.973081 9.819385 4.831778 6.818199 27 C 2.840967 6.460175 8.564287 4.832479 5.545672 28 C 4.873690 8.819367 10.745446 3.509288 7.911221 29 C 4.223582 7.473543 9.607403 3.509909 6.839724 30 C 5.069439 8.597605 10.649702 2.595194 7.921454 31 C 6.470617 9.728360 11.796098 1.159968 9.242876 32 H 3.327891 4.961263 5.978555 10.939912 2.140846 33 H 2.962027 2.720167 4.199034 9.365006 2.164534 34 H 3.988895 3.304957 3.917115 10.994512 2.197697 35 H 2.807879 5.334177 7.110263 9.346139 2.829652 36 H 4.068375 5.512137 6.830568 11.090791 2.771191 37 H 3.275123 6.411627 7.883634 10.194386 3.500348 38 H 3.768769 1.993188 4.083162 9.650558 1.934899 39 H 5.246336 3.541916 4.828629 11.462971 2.713066 40 H 7.577766 5.921266 5.385461 15.026321 4.725860 41 H 7.554432 5.219728 5.571490 13.929298 4.711314 42 H 6.373567 3.227732 2.152702 12.893940 3.924788 43 H 3.356631 7.350140 8.731306 7.731063 5.807646 44 H 7.161670 2.101098 2.150310 11.999250 4.923992 45 H 4.090993 8.430013 10.129678 5.633765 7.125680 46 H 2.471790 5.645120 7.815788 5.650269 4.742721 47 H 5.836447 9.800460 11.667053 3.491823 8.899249 48 H 4.855996 7.557851 9.746060 3.492574 7.152572 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910754 3.075946 0.000000 15 C 1.507497 2.900026 3.870700 2.495207 0.000000 16 C 3.167467 3.088190 1.393862 3.839521 4.492048 17 C 3.566383 3.638972 1.394844 3.627509 4.912185 18 C 3.672706 4.410185 5.889775 4.293177 2.217647 19 C 4.448059 4.387809 2.448925 4.862415 5.831683 20 C 4.744001 4.798517 2.438489 4.688907 6.168093 21 C 4.829591 2.528447 3.456244 6.032839 5.413410 22 C 3.915481 4.550156 6.181599 4.770557 2.436343 23 C 5.075359 5.073686 2.792551 5.194216 6.529095 24 C 4.940782 5.521568 7.020508 5.352437 3.585841 25 C 5.612398 3.475026 4.082595 6.531215 6.171639 26 C 6.159975 6.701182 8.326039 6.588367 4.722530 27 C 5.225220 5.707750 7.007956 5.441402 4.126026 28 C 7.353708 7.814506 9.423601 7.673772 5.972424 29 C 6.586581 6.977929 8.276330 6.709247 5.510735 30 C 7.537883 7.935827 9.402855 7.727180 6.302620 31 C 8.918588 9.259356 10.704539 9.041174 7.719752 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842384 1.091654 3.462398 4.183617 2.624185 34 H 2.746182 1.089004 2.863497 4.224627 3.071135 35 H 2.167379 4.190731 3.542112 1.090530 2.755184 36 H 2.171114 4.245629 2.704913 1.092567 3.447441 37 H 2.163717 4.705998 4.018386 1.092479 2.726331 38 H 3.224364 2.424011 2.714033 3.780122 3.754708 39 H 3.753447 3.880697 2.130287 3.631838 4.938096 40 H 5.161230 5.067864 3.424289 5.643475 6.474516 41 H 5.624881 5.706672 3.422489 5.391174 7.023704 42 H 4.987576 2.864245 3.752489 6.271996 5.568167 43 H 4.950375 5.420825 7.181149 5.813846 3.495998 44 H 6.467621 4.458132 4.880597 7.254562 7.021242 45 H 6.338676 6.919274 8.607018 6.861751 4.846112 46 H 4.581847 5.060390 6.146640 4.726511 3.725675 47 H 8.289196 8.740407 10.414998 8.629799 6.866144 48 H 7.053630 7.377319 8.512015 7.063644 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796354 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135187 2.424581 0.000000 21 C 3.510824 4.147706 6.837604 4.230615 4.780802 22 C 6.655097 7.280234 1.367515 8.010437 8.550308 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899974 7.769316 1.475714 9.253533 9.142171 25 C 4.683028 4.173665 7.310926 5.294656 4.836410 26 C 9.123620 9.133867 2.510061 10.488924 10.501122 27 C 8.072778 7.528451 2.483908 9.379329 8.906634 28 C 10.312722 10.122474 3.780504 11.670741 11.502618 29 C 9.391450 8.693899 3.763538 10.679796 10.060449 30 C 10.434102 9.927457 4.269713 11.758902 11.304752 31 C 11.781777 11.146802 5.704916 13.091570 12.513645 32 H 2.751937 3.850029 4.310123 3.981668 4.820199 33 H 4.138130 4.472484 3.618161 5.461286 5.724497 34 H 2.923808 4.160714 4.696600 4.203033 5.158422 35 H 4.565820 3.833885 4.109526 5.587767 4.990373 36 H 3.377866 3.005246 5.356391 4.164666 3.854481 37 H 4.558901 4.630783 4.321858 5.527169 5.584704 38 H 3.997509 2.873323 4.912452 5.045667 4.187591 39 H 3.350684 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409886 41 H 3.839188 2.163316 8.901715 3.399786 1.083112 42 H 3.411930 4.634056 7.088780 4.058845 5.147607 43 H 7.572315 8.317315 2.212292 8.917379 9.574530 44 H 5.567513 4.712734 8.037169 6.062582 5.266671 45 H 9.261734 9.535062 2.740361 10.627616 10.875136 46 H 7.295590 6.557482 2.672965 8.559998 7.927327 47 H 11.252220 11.157561 4.654903 12.617886 12.535418 48 H 9.716668 8.764538 4.630725 10.951181 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886613 0.000000 23 C 4.793644 8.843794 0.000000 24 C 7.841108 2.537992 9.783000 0.000000 25 C 2.091132 7.715566 5.337634 8.014523 0.000000 26 C 8.966701 3.031832 11.090275 1.400496 9.217626 27 C 7.909635 3.763455 9.720916 1.400251 7.721193 28 C 9.996810 4.411923 12.188685 2.421671 10.036218 29 C 9.057111 4.946485 10.951188 2.421943 8.676041 30 C 10.038513 5.208141 12.127062 2.794186 9.791611 31 C 11.270328 6.619393 13.398728 4.229411 10.871944 32 H 4.832639 4.221261 4.845956 5.693921 5.970426 33 H 3.239203 3.840993 6.110764 4.615194 3.884417 34 H 2.644656 4.517337 5.147160 5.954833 4.136156 35 H 6.343098 4.880189 5.736301 4.917814 6.513323 36 H 6.020125 5.791848 4.338281 6.412948 6.495581 37 H 6.910570 4.657284 5.956008 5.393519 7.551903 38 H 3.705144 5.655967 5.087973 5.587585 3.185221 39 H 4.597588 7.261051 3.369265 7.389149 4.185297 40 H 4.720477 8.515659 2.161347 9.973189 6.024584 41 H 5.585791 9.420151 2.144185 9.811624 5.311027 42 H 1.080328 6.933951 4.875657 8.211467 3.150494 43 H 7.625553 1.079879 9.813992 2.942751 8.520083 44 H 3.135364 8.552940 5.900868 8.604926 1.080400 45 H 9.182653 2.744864 11.344051 2.162148 9.658352 46 H 7.219892 4.025236 8.806457 2.146489 6.912366 47 H 10.897015 5.075218 13.184308 3.404368 10.998782 48 H 9.324401 5.884772 11.092366 3.404938 8.705321 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720027 3.720406 2.453961 2.454233 1.435226 32 H 6.804006 6.148837 8.073794 7.527301 8.390853 33 H 5.755553 4.825354 6.829791 6.063745 6.962645 34 H 7.021064 6.359767 8.228103 7.669710 8.514554 35 H 6.211721 4.761083 7.162920 5.941613 7.047793 36 H 7.669632 6.422069 8.738479 7.660661 8.735790 37 H 6.492798 5.654255 7.607130 6.900893 7.786346 38 H 6.947053 5.176121 7.788358 6.252186 7.487621 39 H 8.782177 6.970312 9.663044 8.043108 9.335716 40 H 11.150581 10.206541 12.381125 11.534258 12.557966 41 H 11.193358 9.448706 12.122120 10.523920 11.818888 42 H 9.268737 8.446070 10.381083 9.651206 10.555530 43 H 2.929752 4.299347 4.258227 5.300100 5.283162 44 H 9.811745 8.161081 10.523039 8.996789 10.151564 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408069 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276919 3.312136 0.000000 34 H 9.878792 2.593865 1.778320 0.000000 35 H 8.297144 3.058463 4.282389 4.730452 0.000000 36 H 10.023443 2.492840 4.743553 4.531052 1.775913 37 H 9.105263 2.474573 4.897820 4.856647 1.774434 38 H 8.654488 4.034882 2.571819 3.478966 3.480636 39 H 10.486106 4.305547 4.508536 4.617710 3.518788 40 H 13.917339 4.512089 6.141392 4.678337 6.463646 41 H 12.964239 5.795994 6.571743 6.158352 5.545970 42 H 11.835613 4.756176 3.632450 2.540777 6.741907 43 H 6.623131 5.156666 4.671493 5.291621 5.938290 44 H 11.136688 6.907495 4.774634 5.187815 7.120311 45 H 4.583694 6.828593 6.010755 7.074235 6.644160 46 H 4.597579 5.588908 4.280137 5.824725 3.959161 47 H 2.675653 8.947839 7.744584 9.086267 8.163109 48 H 2.675797 8.059328 6.514334 8.172753 6.186810 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979322 4.815208 0.000000 39 H 3.149843 4.689385 2.394779 0.000000 40 H 4.973105 6.181378 6.023006 4.948314 0.000000 41 H 4.518738 6.285498 4.734754 2.494156 4.297952 42 H 6.246265 7.042852 4.522391 5.255295 4.317021 43 H 6.830495 5.623955 6.644451 8.318926 9.355293 44 H 7.183234 8.308090 3.709132 4.560109 6.823387 45 H 7.949810 6.655638 7.499295 9.293986 11.201522 46 H 5.630132 5.099339 4.217408 5.943334 9.439503 47 H 9.706590 8.493269 8.834704 10.723936 13.291026 48 H 7.930836 7.348433 6.307382 8.008320 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043260 0.000000 43 H 10.463360 7.604913 0.000000 44 H 5.541779 4.166382 9.360439 0.000000 45 H 11.636928 9.362754 2.295601 10.334180 0.000000 46 H 8.425467 7.825569 4.765768 7.322232 4.294798 47 H 13.175193 11.234695 4.715168 11.495826 2.455001 48 H 10.459456 10.012109 6.316030 8.902842 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627303 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 3103.0273772223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852571479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000005 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000668 -0.000003534 -0.000002273 2 9 0.000000411 -0.000002172 -0.000000488 3 9 -0.000000540 0.000001954 0.000000351 4 8 -0.000000257 0.000001916 0.000000453 5 7 0.000000287 -0.000000593 0.000003356 6 7 -0.000000063 -0.000000297 -0.000001668 7 7 0.000000128 0.000000606 0.000004138 8 7 0.000000188 -0.000000354 0.000005655 9 7 -0.000000039 0.000001864 -0.000000585 10 6 -0.000000192 0.000000163 0.000000288 11 6 0.000000041 -0.000000265 -0.000001752 12 6 0.000000120 -0.000001418 0.000001373 13 6 -0.000000135 0.000000548 0.000000620 14 6 -0.000000273 0.000001199 -0.000002816 15 6 0.000000134 -0.000001250 -0.000001803 16 6 0.000000343 -0.000000588 -0.000000209 17 6 -0.000000450 0.000002266 0.000000410 18 6 0.000000463 -0.000001581 -0.000001654 19 6 -0.000000259 -0.000000190 -0.000000208 20 6 -0.000000465 0.000002845 0.000000575 21 6 0.000000317 -0.000002018 0.000003899 22 6 0.000000353 -0.000002984 -0.000002095 23 6 0.000000022 0.000001437 0.000000614 24 6 -0.000000034 -0.000000803 -0.000001601 25 6 -0.000000010 0.000000254 0.000005104 26 6 0.000000197 -0.000001632 -0.000001933 27 6 -0.000000148 0.000000687 -0.000000508 28 6 0.000000330 -0.000000858 -0.000002149 29 6 0.000000132 0.000001660 -0.000000503 30 6 0.000000071 0.000000494 -0.000000855 31 6 -0.000001003 0.000001300 -0.000000482 32 1 0.000000175 -0.000001424 -0.000002134 33 1 0.000000210 -0.000001428 0.000001451 34 1 0.000000526 -0.000002495 0.000001115 35 1 -0.000000428 0.000002097 -0.000002639 36 1 -0.000000380 0.000001692 -0.000002979 37 1 -0.000000188 0.000000660 -0.000004293 38 1 -0.000000055 0.000001712 0.000001845 39 1 -0.000000602 0.000003327 0.000000798 40 1 0.000000243 -0.000001144 -0.000000197 41 1 -0.000000665 0.000004104 0.000000920 42 1 0.000000555 -0.000002801 0.000003653 43 1 0.000000621 -0.000004246 -0.000002209 44 1 -0.000000162 0.000001613 0.000006361 45 1 0.000000472 -0.000002960 -0.000002530 46 1 -0.000000341 0.000001634 -0.000000457 47 1 0.000000174 -0.000001774 -0.000002083 48 1 -0.000000494 0.000002776 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000094 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= -2.59D-11 DEPred=-7.02D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.03441669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826004D-03 Quartic linear search produced a step of -0.40260. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64433 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 -0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 0.00000 2.08857 A76 2.09913 -0.00000 -0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A79 2.09990 -0.00000 -0.00000 0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A81 2.09720 0.00000 -0.00000 0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 -0.00000 0.00000 -0.00000 0.00000 3.12248 D5 -2.84257 0.00000 0.00001 0.00001 0.00002 -2.84255 D6 -0.75686 0.00000 0.00001 0.00001 0.00002 -0.75684 D7 1.35649 0.00000 0.00001 0.00001 0.00001 1.35651 D8 3.03736 -0.00000 -0.00001 -0.00000 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 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D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-1.758873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702636 2.596024 2 9 0 -3.549738 -0.996918 1.767331 3 9 0 -6.992072 -0.956235 -1.398023 4 8 0 -0.814857 0.235597 -1.266431 5 7 0 -2.117990 2.018920 0.700409 6 7 0 1.555445 -1.053183 0.250006 7 7 0 -1.848167 2.725553 -0.421934 8 7 0 -3.657549 3.572040 0.623988 9 7 0 8.632061 0.992273 -1.669883 10 6 0 -1.513918 -0.222739 -0.135142 11 6 0 -0.878890 -1.581463 0.288208 12 6 0 -1.366032 0.817226 1.003265 13 6 0 -2.998720 -0.432973 -0.467663 14 6 0 -0.818771 -2.562055 -0.887492 15 6 0 0.489167 -1.409257 0.897561 16 6 0 -3.943088 -0.804517 0.487834 17 6 0 -3.470895 -0.248767 -1.767166 18 6 0 2.658561 -0.984798 1.075104 19 6 0 -5.286274 -0.986580 0.208987 20 6 0 -4.810134 -0.420908 -2.100104 21 6 0 -3.202404 2.529634 1.300664 22 6 0 2.416980 -1.301278 2.383376 23 6 0 -5.695606 -0.786902 -1.100026 24 6 0 3.953518 -0.574082 0.498794 25 6 0 -2.798459 3.644444 -0.421793 26 6 0 5.151760 -0.726323 1.207616 27 6 0 3.989666 -0.017009 -0.785365 28 6 0 6.357022 -0.323111 0.655855 29 6 0 5.189570 0.387703 -1.348624 30 6 0 6.378882 0.237072 -0.626867 31 6 0 7.624964 0.654460 -1.203875 32 1 0 -1.530684 -1.998300 1.060820 33 1 0 -0.311714 1.081035 1.105859 34 1 0 -1.733443 0.429165 1.952131 35 1 0 -0.159701 -2.178714 -1.667192 36 1 0 -1.814755 -2.714485 -1.309964 37 1 0 -0.436472 -3.527463 -0.547867 38 1 0 -1.011852 1.182595 -1.366730 39 1 0 -2.757874 0.030833 -2.532851 40 1 0 -5.983275 -1.271808 0.986486 41 1 0 -5.164115 -0.275484 -3.113357 42 1 0 -3.611531 2.120415 2.212949 43 1 0 3.101840 -1.308149 3.218276 44 1 0 -2.866360 4.390505 -1.200283 45 1 0 5.152426 -1.174156 2.195089 46 1 0 3.063246 0.096690 -1.335571 47 1 0 7.280162 -0.445754 1.210614 48 1 0 5.209118 0.820702 -2.342270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073545 3.504783 6.083719 2.957508 0.000000 6 N 2.560131 5.326193 8.705484 3.094975 4.809865 7 N 5.960938 4.641661 6.400631 2.825028 1.353436 8 N 7.158801 4.711076 5.976023 4.773514 2.188211 9 N 9.348244 12.812789 15.747512 9.485758 11.056034 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372227 2.392219 3.829887 12 C 3.662985 2.939981 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117756 6.399136 2.823202 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311442 16 C 5.233941 1.352351 3.588283 3.734316 3.368674 17 C 6.250860 3.613670 3.610466 2.745884 3.614095 18 C 2.534430 6.246784 9.962524 4.363117 5.654923 19 C 6.542094 2.333259 2.343746 4.864580 4.394604 20 C 7.399411 4.108216 2.353794 4.133793 4.587295 21 C 5.942301 3.574211 5.813414 4.189625 1.340555 22 C 1.715644 6.006153 10.146344 5.111541 5.867030 23 C 7.497145 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621471 11.115300 5.148689 6.605112 25 C 7.097837 5.186417 6.301243 4.033401 2.089188 26 C 4.705953 8.723678 12.422353 6.530446 7.787354 27 C 4.968841 8.019918 11.038843 4.835150 6.607268 28 C 6.079920 9.991661 13.521005 7.446019 8.792777 29 C 6.287148 9.380930 12.255652 6.006916 7.762721 30 C 6.759633 10.287488 13.446229 7.222114 8.782567 31 C 8.190716 11.680286 14.706794 8.450441 10.020639 32 H 2.775464 2.361886 6.079356 3.304361 4.075890 33 H 3.335186 3.903874 7.419372 2.568206 2.075247 34 H 3.345021 2.316634 6.387178 3.352672 2.059612 35 H 4.387734 4.968394 6.946092 2.533523 5.201977 36 H 4.787807 3.928097 5.468437 3.115233 5.151570 37 H 3.827754 4.632086 7.092945 3.849693 5.928580 38 H 5.213107 4.584046 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328317 3.849144 40 H 6.948555 2.570483 2.608283 5.836133 5.084403 41 H 8.352196 5.191126 2.597541 4.752723 5.393327 42 H 5.821948 3.149629 5.825200 4.845617 2.128084 43 H 2.452566 6.815101 11.105004 6.151119 6.682489 44 H 8.044087 6.188543 6.756348 4.634253 3.130033 45 H 4.439710 8.714473 12.666758 7.041164 8.080145 46 H 4.897775 7.386172 10.110488 3.881206 5.889430 47 H 6.780733 10.858198 14.517653 8.492899 9.729347 48 H 7.108159 9.844294 12.366008 6.147199 8.023723 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612382 10.695645 12.765249 0.000000 10 C 3.202962 2.981006 4.424000 10.333082 0.000000 11 C 2.491290 4.471486 5.864494 10.045717 1.558402 12 C 3.549769 2.430094 3.603318 10.350760 1.548989 13 C 4.651896 3.361867 4.203080 11.779293 1.536036 14 C 3.034386 5.406958 6.926063 10.127370 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509289 4.204494 4.387975 12.884820 2.574380 17 C 5.475414 3.645473 4.511211 12.166807 2.548321 18 C 1.379249 6.026477 7.801380 6.864872 4.410784 19 C 6.842166 5.098880 4.858599 14.183302 3.864265 20 C 6.814938 4.635701 4.969181 13.523120 3.842576 21 C 6.047940 2.199929 1.323503 12.298056 3.533847 22 C 2.314101 6.502046 7.984020 7.766371 4.791465 23 C 7.380463 5.253565 5.111387 14.448954 4.328487 24 C 2.458086 6.737572 8.668007 5.389379 5.515267 25 C 6.440147 1.321899 1.355336 11.800362 4.085011 26 C 3.735952 7.973070 9.819393 4.831778 6.818200 27 C 2.840964 6.460187 8.564312 4.832480 5.545678 28 C 4.873691 8.819360 10.745458 3.509287 7.911223 29 C 4.223580 7.473556 9.607430 3.509909 6.839731 30 C 5.069438 8.597608 10.649723 2.595194 7.921459 31 C 6.470616 9.728364 11.796121 1.159968 9.242880 32 H 3.327891 4.961264 5.978550 10.939911 2.140846 33 H 2.962036 2.720161 4.199037 9.365028 2.164533 34 H 3.988906 3.304957 3.917118 10.994533 2.197698 35 H 2.807881 5.334175 7.110248 9.346136 2.829650 36 H 4.068376 5.512143 6.830553 11.090787 2.771193 37 H 3.275118 6.411626 7.883624 10.194373 3.500348 38 H 3.768759 1.993184 4.083151 9.650553 1.934901 39 H 5.246342 3.541900 4.828581 11.462971 2.713067 40 H 7.577764 5.921289 5.385468 15.026324 4.725859 41 H 7.554436 5.219721 5.571438 13.929297 4.711314 42 H 6.373579 3.227732 2.152703 12.893977 3.924778 43 H 3.356631 7.350132 8.731318 7.731067 5.807646 44 H 7.161665 2.101098 2.150310 11.999258 4.923987 45 H 4.090997 8.429996 10.129679 5.633763 7.125680 46 H 2.471786 5.645142 7.815819 5.650269 4.742731 47 H 5.836448 9.800449 11.667062 3.491821 8.899250 48 H 4.855993 7.557871 9.746094 3.492575 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839508 4.492046 17 C 3.566389 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410193 5.889777 4.293176 2.217647 19 C 4.448055 4.387811 2.448925 4.862403 5.831682 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829586 2.528447 3.456227 6.032829 5.413414 22 C 3.915481 4.550159 6.181600 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194214 6.529097 24 C 4.940782 5.521579 7.020510 5.352435 3.585841 25 C 5.612393 3.475025 4.082589 6.531207 6.171635 26 C 6.159976 6.701188 8.326040 6.588371 4.722531 27 C 5.225219 5.707771 7.007960 5.441393 4.126025 28 C 7.353709 7.814515 9.423603 7.673774 5.972425 29 C 6.586580 6.977950 8.276333 6.709238 5.510734 30 C 7.537883 7.935843 9.402858 7.727176 6.302620 31 C 8.918587 9.259372 10.704541 9.041169 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863496 4.224627 3.071141 35 H 2.167379 4.190732 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726328 38 H 3.224362 2.424007 2.714043 3.780126 3.754699 39 H 3.753459 3.880689 2.130288 3.631858 4.938103 40 H 5.161223 5.067867 3.424289 5.643459 6.474512 41 H 5.624889 5.706664 3.422490 5.391187 7.023710 42 H 4.987570 2.864246 3.752467 6.271983 5.568174 43 H 4.950374 5.420828 7.181150 5.813846 3.495998 44 H 6.467616 4.458131 4.880594 7.254554 7.021237 45 H 6.338680 6.919273 8.607019 6.861761 4.846115 46 H 4.581844 5.060418 6.146645 4.726495 3.725673 47 H 8.289198 8.740412 10.414999 8.629803 6.866145 48 H 7.053627 7.377345 8.512019 7.063631 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796357 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147671 6.837618 4.230607 4.780765 22 C 6.655097 7.280237 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899975 7.769318 1.475714 9.253534 9.142173 25 C 4.683039 4.173642 7.310927 5.294666 4.836388 26 C 9.123621 9.133869 2.510061 10.488925 10.501125 27 C 8.072781 7.528454 2.483908 9.379332 8.906635 28 C 10.312724 10.122476 3.780504 11.670743 11.502620 29 C 9.391454 8.693901 3.763538 10.679799 10.060450 30 C 10.434104 9.927458 4.269714 11.758905 11.304753 31 C 11.781780 11.146802 5.704916 13.091572 12.513645 32 H 2.751932 3.850038 4.310123 3.981665 4.820208 33 H 4.138132 4.472479 3.618169 5.461287 5.724492 34 H 2.923811 4.160709 4.696612 4.203034 5.158416 35 H 4.565805 3.833888 4.109529 5.587753 4.990373 36 H 3.377848 3.005262 5.356391 4.164650 3.854492 37 H 4.558889 4.630795 4.321853 5.527160 5.584715 38 H 3.997520 2.873332 4.912440 5.045680 4.187602 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411917 4.634017 7.088801 4.058823 5.147562 43 H 7.572316 8.317317 2.212293 8.917381 9.574533 44 H 5.567526 4.712713 8.037165 6.062596 5.266653 45 H 9.261735 9.535065 2.740362 10.627617 10.875140 46 H 7.295595 6.557485 2.672965 8.560001 7.927328 47 H 11.252221 11.157563 4.654904 12.617887 12.535419 48 H 9.716672 8.764539 4.630725 10.951184 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793619 8.843796 0.000000 24 C 7.841126 2.537993 9.783001 0.000000 25 C 2.091132 7.715565 5.337629 8.014527 0.000000 26 C 8.966714 3.031832 11.090276 1.400496 9.217622 27 C 7.909663 3.763456 9.720918 1.400251 7.721209 28 C 9.996827 4.411924 12.188687 2.421671 10.036218 29 C 9.057142 4.946487 10.951189 2.421943 8.676058 30 C 10.038538 5.208142 12.127063 2.794186 9.791620 31 C 11.270354 6.619394 13.398728 4.229411 10.871955 32 H 4.832634 4.221260 4.845960 5.693921 5.970423 33 H 3.239208 3.840994 6.110762 4.615208 3.884416 34 H 2.644659 4.517346 5.147157 5.954848 4.136157 35 H 6.343087 4.880193 5.736293 4.917816 6.513312 36 H 6.020110 5.791847 4.338278 6.412948 6.495575 37 H 6.910562 4.657282 5.956009 5.393512 7.551896 38 H 3.705135 5.655953 5.087986 5.587574 3.185212 39 H 4.597548 7.261055 3.369265 7.389153 4.185259 40 H 4.720478 8.515659 2.161347 9.973190 6.024602 41 H 5.585748 9.420155 2.144185 9.811627 5.310995 42 H 1.080328 6.933973 4.875620 8.211492 3.150494 43 H 7.625568 1.079879 9.813995 2.942752 8.520083 44 H 3.135364 8.552935 5.900867 8.604925 1.080400 45 H 9.182659 2.744863 11.344053 2.162148 9.658341 46 H 7.219925 4.025238 8.806458 2.146489 6.912390 47 H 10.897029 5.075218 13.184309 3.404368 10.998777 48 H 9.324437 5.884774 11.092366 3.404938 8.705346 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755558 4.825381 6.829801 6.063771 6.962664 34 H 7.021073 6.359790 8.228115 7.669733 8.514572 35 H 6.211729 4.761075 7.162925 5.941606 7.047792 36 H 7.669637 6.422062 8.738482 7.660654 8.735788 37 H 6.492799 5.654237 7.607127 6.900875 7.786335 38 H 6.947037 5.176119 7.788344 6.252184 7.487613 39 H 8.782180 6.970315 9.663046 8.043110 9.335718 40 H 11.150581 10.206543 12.381126 11.534261 12.557968 41 H 11.193361 9.448707 12.122122 10.523920 11.818888 42 H 9.268758 8.446103 10.381109 9.651242 10.555562 43 H 2.929752 4.299351 4.258229 5.300104 5.283165 44 H 9.811736 8.161092 10.523033 8.996802 10.151567 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276938 3.312132 0.000000 34 H 9.878811 2.593864 1.778320 0.000000 35 H 8.297141 3.058463 4.282393 4.730454 0.000000 36 H 10.023440 2.492837 4.743554 4.531049 1.775913 37 H 9.105250 2.474574 4.897819 4.856648 1.774434 38 H 8.654481 4.034882 2.571809 3.478963 3.480637 39 H 10.486106 4.305560 4.508529 4.617704 3.518802 40 H 13.917340 4.512082 6.141394 4.678339 6.463629 41 H 12.964238 5.796005 6.571736 6.158344 5.545975 42 H 11.835647 4.756169 3.632458 2.540781 6.741894 43 H 6.623135 5.156665 4.671494 5.291629 5.938294 44 H 11.136693 6.907493 4.774631 5.187816 7.120299 45 H 4.583693 6.828596 6.010752 7.074239 6.644174 46 H 4.597578 5.588905 4.280173 5.824753 3.959144 47 H 2.675653 8.947840 7.744589 9.086276 8.163118 48 H 2.675797 8.059325 6.514366 8.172780 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815210 0.000000 39 H 3.149872 4.689407 2.394784 0.000000 40 H 4.973083 6.181362 6.023020 4.948314 0.000000 41 H 4.518757 6.285516 4.734764 2.494155 4.297952 42 H 6.246245 7.042843 4.522382 5.255254 4.317008 43 H 6.830494 5.623952 6.644437 8.318929 9.355294 44 H 7.183230 8.308082 3.709124 4.560071 6.823409 45 H 7.949819 6.655648 7.499276 9.293991 11.201522 46 H 5.630120 5.099313 4.217414 5.943337 9.439506 47 H 9.706595 8.493270 8.834688 10.723938 13.291026 48 H 7.930826 7.348409 6.307386 8.008320 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463364 7.604938 0.000000 44 H 5.541749 4.166382 9.360435 0.000000 45 H 11.636934 9.362770 2.295597 10.334163 0.000000 46 H 8.425467 7.825606 4.765773 7.322253 4.294798 47 H 13.175195 11.234718 4.715168 11.495814 2.455000 48 H 10.459454 10.012149 6.316035 8.902864 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0274554324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853353332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000529 -0.000003346 -0.000002281 2 9 0.000000373 -0.000002229 -0.000000395 3 9 -0.000000355 0.000001924 0.000000404 4 8 -0.000000304 0.000001576 0.000000571 5 7 0.000000034 -0.000000791 0.000003314 6 7 -0.000000041 -0.000000407 -0.000001561 7 7 -0.000000072 0.000000407 0.000003904 8 7 0.000000213 -0.000000790 0.000005544 9 7 -0.000000366 0.000001892 -0.000000488 10 6 -0.000000037 0.000000125 0.000000177 11 6 0.000000023 -0.000000342 -0.000001699 12 6 0.000000277 -0.000001270 0.000001455 13 6 -0.000000108 0.000000655 0.000000193 14 6 -0.000000243 0.000001122 -0.000002988 15 6 0.000000206 -0.000001265 -0.000001811 16 6 0.000000117 -0.000000483 -0.000000113 17 6 -0.000000322 0.000002263 0.000000625 18 6 0.000000186 -0.000001446 -0.000001727 19 6 0.000000038 -0.000000162 0.000000031 20 6 -0.000000452 0.000002784 0.000000605 21 6 0.000000465 -0.000001645 0.000004043 22 6 0.000000501 -0.000003182 -0.000002036 23 6 -0.000000237 0.000001540 0.000000374 24 6 0.000000139 -0.000000771 -0.000001478 25 6 0.000000068 0.000000710 0.000005442 26 6 0.000000295 -0.000001746 -0.000001942 27 6 -0.000000157 0.000000935 -0.000000815 28 6 0.000000130 -0.000001069 -0.000001636 29 6 -0.000000307 0.000001583 -0.000000552 30 6 -0.000000176 0.000000601 -0.000000971 31 6 -0.000000129 0.000001344 -0.000000758 32 1 0.000000196 -0.000001341 -0.000002130 33 1 0.000000275 -0.000001446 0.000001591 34 1 0.000000444 -0.000002466 0.000001013 35 1 -0.000000415 0.000002099 -0.000002636 36 1 -0.000000353 0.000001701 -0.000002976 37 1 -0.000000211 0.000000675 -0.000004311 38 1 -0.000000290 0.000001760 0.000001822 39 1 -0.000000525 0.000003280 0.000000760 40 1 0.000000187 -0.000001133 -0.000000205 41 1 -0.000000685 0.000004076 0.000000880 42 1 0.000000580 -0.000002745 0.000003596 43 1 0.000000687 -0.000004246 -0.000002229 44 1 -0.000000134 0.000001582 0.000006357 45 1 0.000000457 -0.000002996 -0.000002529 46 1 -0.000000284 0.000001618 -0.000000418 47 1 0.000000263 -0.000001789 -0.000002061 48 1 -0.000000483 0.000002856 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 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= -2.00D-11 DEPred=-1.76D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.96461725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64433 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 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 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.518521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702646 2.596021 2 9 0 -3.549740 -0.996888 1.767337 3 9 0 -6.992075 -0.956238 -1.398015 4 8 0 -0.814860 0.235584 -1.266443 5 7 0 -2.117981 2.018920 0.700398 6 7 0 1.555442 -1.053186 0.250005 7 7 0 -1.848170 2.725544 -0.421953 8 7 0 -3.657525 3.572055 0.623997 9 7 0 8.632054 0.992299 -1.669869 10 6 0 -1.513918 -0.222744 -0.135148 11 6 0 -0.878893 -1.581468 0.288206 12 6 0 -1.366024 0.817225 1.003253 13 6 0 -2.998721 -0.432976 -0.467664 14 6 0 -0.818775 -2.562064 -0.887491 15 6 0 0.489165 -1.409264 0.897559 16 6 0 -3.943090 -0.804502 0.487839 17 6 0 -3.470895 -0.248788 -1.767170 18 6 0 2.658558 -0.984802 1.075103 19 6 0 -5.286276 -0.986564 0.208994 20 6 0 -4.810135 -0.420929 -2.100105 21 6 0 -3.202378 2.529648 1.300671 22 6 0 2.416977 -1.301287 2.383374 23 6 0 -5.695609 -0.786904 -1.100022 24 6 0 3.953514 -0.574082 0.498796 25 6 0 -2.798453 3.644446 -0.421800 26 6 0 5.151758 -0.726346 1.207609 27 6 0 3.989658 -0.016979 -0.785351 28 6 0 6.357020 -0.323127 0.655851 29 6 0 5.189562 0.387738 -1.348607 30 6 0 6.378876 0.237085 -0.626858 31 6 0 7.624958 0.654480 -1.203864 32 1 0 -1.530688 -1.998301 1.060819 33 1 0 -0.311705 1.081032 1.105841 34 1 0 -1.733430 0.429169 1.952122 35 1 0 -0.159702 -2.178728 -1.667191 36 1 0 -1.814759 -2.714491 -1.309966 37 1 0 -0.436481 -3.527473 -0.547863 38 1 0 -1.011860 1.182580 -1.366750 39 1 0 -2.757874 0.030797 -2.532859 40 1 0 -5.983279 -1.271778 0.986498 41 1 0 -5.164116 -0.275520 -3.113360 42 1 0 -3.611494 2.120438 2.212964 43 1 0 3.101838 -1.308159 3.218274 44 1 0 -2.866360 4.390504 -1.200292 45 1 0 5.152426 -1.174202 2.195071 46 1 0 3.063236 0.096736 -1.335550 47 1 0 7.280163 -0.445788 1.210602 48 1 0 5.209108 0.820760 -2.342243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754637 4.676620 0.000000 4 O 4.600390 4.266425 6.292514 0.000000 5 N 5.073549 3.504766 6.083723 2.957511 0.000000 6 N 2.560130 5.326195 8.705482 3.094975 4.809857 7 N 5.960948 4.641642 6.400623 2.825030 1.353436 8 N 7.158801 4.711060 5.976051 4.773526 2.188210 9 N 9.348243 12.812781 15.747511 9.485756 11.056011 10 C 3.851195 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108535 6.372225 2.392219 3.829887 12 C 3.662989 2.939974 6.368964 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419560 2.855147 14 C 3.920975 4.117773 6.399136 2.823200 5.019436 15 C 1.745161 4.152026 7.838612 3.014782 4.311441 16 C 5.233942 1.352351 3.588283 3.734315 3.368666 17 C 6.250856 3.613671 3.610466 2.745882 3.614107 18 C 2.534430 6.246783 9.962522 4.363119 5.654916 19 C 6.542093 2.333259 2.343746 4.864579 4.394599 20 C 7.399407 4.108216 2.353794 4.133791 4.587306 21 C 5.942298 3.574199 5.813442 4.189635 1.340555 22 C 1.715645 6.006153 10.146340 5.111547 5.867029 23 C 7.497142 3.587561 1.341007 4.989478 4.890151 24 C 3.981741 7.621468 11.115298 5.148690 6.605100 25 C 7.097843 5.186399 6.301250 4.033411 2.089188 26 C 4.705953 8.723678 12.422351 6.530450 7.787352 27 C 4.968840 8.019910 11.038842 4.835146 6.607238 28 C 6.079920 9.991659 13.521004 7.446022 8.792771 29 C 6.287147 9.380921 12.255651 6.006911 7.762690 30 C 6.759632 10.287482 13.446228 7.222113 8.782547 31 C 8.190715 11.680280 14.706793 8.450439 10.020618 32 H 2.775464 2.361899 6.079351 3.304361 4.075890 33 H 3.335195 3.903870 7.419374 2.568205 2.075247 34 H 3.345020 2.316628 6.387183 3.352672 2.059612 35 H 4.387731 4.968409 6.946097 2.533523 5.201979 36 H 4.787806 3.928118 5.468437 3.115226 5.151571 37 H 3.827751 4.632104 7.092941 3.849692 5.928581 38 H 5.213120 4.584039 6.351259 0.972456 2.489191 39 H 6.457834 4.491645 4.493392 2.328315 3.849162 40 H 6.948555 2.570483 2.608282 5.836132 5.084394 41 H 8.352191 5.191126 2.597541 4.752721 5.393342 42 H 5.821939 3.149623 5.825241 4.845628 2.128084 43 H 2.452567 6.815100 11.105001 6.151126 6.682489 44 H 8.044095 6.188524 6.756351 4.634262 3.130033 45 H 4.439710 8.714476 12.666755 7.041170 8.080154 46 H 4.897774 7.386161 10.110486 3.881196 5.889388 47 H 6.780734 10.858197 14.517651 8.492903 9.729347 48 H 7.108158 9.844283 12.366008 6.147192 8.023683 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612383 10.695632 12.765216 0.000000 10 C 3.202959 2.981004 4.424009 10.333075 0.000000 11 C 2.491290 4.471486 5.864500 10.045718 1.558402 12 C 3.549758 2.430095 3.603318 10.350739 1.548989 13 C 4.651894 3.361861 4.203096 11.779289 1.536036 14 C 3.034389 5.406957 6.926075 10.127378 2.553754 15 C 1.297330 4.929593 6.487173 8.869377 2.546891 16 C 5.509289 4.204478 4.387977 12.884815 2.574381 17 C 5.475410 3.645476 4.511247 12.166806 2.548320 18 C 1.379249 6.026479 7.801369 6.864872 4.410781 19 C 6.842166 5.098864 4.858607 14.183299 3.864265 20 C 6.814935 4.635701 4.969222 13.523120 3.842575 21 C 6.047930 2.199929 1.323503 12.298022 3.533856 22 C 2.314101 6.502055 7.984013 7.766370 4.791466 23 C 7.380461 5.253556 5.111414 14.448952 4.328487 24 C 2.458086 6.737570 8.667990 5.389378 5.515263 25 C 6.440145 1.321899 1.355336 11.800341 4.085016 26 C 3.735950 7.973081 9.819386 4.831778 6.818200 27 C 2.840967 6.460166 8.564278 4.832479 5.545669 28 C 4.873690 8.819366 10.745445 3.509288 7.911221 29 C 4.223582 7.473533 9.607392 3.509909 6.839722 30 C 5.069439 8.597600 10.649696 2.595194 7.921453 31 C 6.470617 9.728354 11.796091 1.159968 9.242874 32 H 3.327891 4.961263 5.978555 10.939912 2.140846 33 H 2.962023 2.720166 4.199034 9.365002 2.164533 34 H 3.988892 3.304957 3.917116 10.994508 2.197698 35 H 2.807882 5.334176 7.110262 9.346143 2.829652 36 H 4.068377 5.512138 6.830568 11.090795 2.771192 37 H 3.275125 6.411626 7.883634 10.194389 3.500348 38 H 3.768764 1.993187 4.083162 9.650553 1.934900 39 H 5.246336 3.541913 4.828625 11.462971 2.713066 40 H 7.577764 5.921270 5.385467 15.026320 4.725860 41 H 7.554432 5.219727 5.571489 13.929298 4.711314 42 H 6.373565 3.227732 2.152702 12.893935 3.924788 43 H 3.356631 7.350143 8.731309 7.731064 5.807647 44 H 7.161666 2.101098 2.150310 11.999243 4.923991 45 H 4.090993 8.430017 10.129683 5.633764 7.125681 46 H 2.471791 5.645105 7.815773 5.650269 4.742717 47 H 5.836446 9.800462 11.667056 3.491822 8.899249 48 H 4.855996 7.557837 9.746045 3.492574 7.152569 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870700 2.495207 0.000000 16 C 3.167466 3.088191 1.393862 3.839518 4.492047 17 C 3.566383 3.638971 1.394844 3.627510 4.912185 18 C 3.672707 4.410184 5.889775 4.293178 2.217647 19 C 4.448058 4.387811 2.448925 4.862412 5.831682 20 C 4.744001 4.798516 2.438489 4.688907 6.168093 21 C 4.829591 2.528447 3.456244 6.032839 5.413411 22 C 3.915481 4.550157 6.181600 4.770557 2.436343 23 C 5.075358 5.073687 2.792551 5.194215 6.529095 24 C 4.940782 5.521566 7.020508 5.352439 3.585841 25 C 5.612397 3.475026 4.082595 6.531214 6.171638 26 C 6.159974 6.701183 8.326039 6.588367 4.722530 27 C 5.225221 5.707743 7.007955 5.441408 4.126027 28 C 7.353708 7.814506 9.423601 7.673773 5.972424 29 C 6.586582 6.977923 8.276328 6.709253 5.510736 30 C 7.537884 7.935824 9.402854 7.727183 6.302620 31 C 8.918588 9.259353 10.704537 9.041177 7.719752 32 H 1.093397 2.820925 2.634697 2.149549 2.110313 33 H 2.842383 1.091654 3.462398 4.183616 2.624185 34 H 2.746182 1.089004 2.863498 4.224627 3.071134 35 H 2.167379 4.190731 3.542111 1.090530 2.755185 36 H 2.171114 4.245629 2.704912 1.092567 3.447441 37 H 2.163717 4.705997 4.018385 1.092479 2.726330 38 H 3.224364 2.424011 2.714036 3.780123 3.754707 39 H 3.753449 3.880696 2.130287 3.631841 4.938097 40 H 5.161228 5.067865 3.424289 5.643471 6.474514 41 H 5.624882 5.706671 3.422489 5.391175 7.023705 42 H 4.987576 2.864245 3.752490 6.271996 5.568167 43 H 4.950375 5.420827 7.181149 5.813845 3.495998 44 H 6.467620 4.458132 4.880597 7.254561 7.021242 45 H 6.338675 6.919278 8.607019 6.861749 4.846112 46 H 4.581848 5.060380 6.146637 4.726520 3.725676 47 H 8.289196 8.740408 10.414999 8.629798 6.866144 48 H 7.053631 7.377311 8.512013 7.063652 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796354 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135188 2.424581 0.000000 21 C 3.510827 4.147704 6.837603 4.230619 4.780802 22 C 6.655096 7.280235 1.367515 8.010437 8.550308 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899973 7.769316 1.475714 9.253532 9.142171 25 C 4.683031 4.173664 7.310925 5.294660 4.836409 26 C 9.123620 9.133867 2.510061 10.488923 10.501122 27 C 8.072775 7.528450 2.483908 9.379327 8.906633 28 C 10.312722 10.122474 3.780504 11.670741 11.502618 29 C 9.391448 8.693899 3.763538 10.679794 10.060449 30 C 10.434100 9.927456 4.269713 11.758901 11.304752 31 C 11.781775 11.146801 5.704916 13.091569 12.513645 32 H 2.751936 3.850030 4.310123 3.981666 4.820199 33 H 4.138131 4.472483 3.618159 5.461287 5.724496 34 H 2.923810 4.160715 4.696599 4.203036 5.158423 35 H 4.565817 3.833885 4.109528 5.587763 4.990371 36 H 3.377862 3.005248 5.356392 4.164662 3.854481 37 H 4.558899 4.630784 4.321858 5.527166 5.584704 38 H 3.997512 2.873326 4.912449 5.045670 4.187594 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839188 2.163316 8.901715 3.399786 1.083112 42 H 3.411933 4.634055 7.088779 4.058849 5.147607 43 H 7.572315 8.317316 2.212292 8.917379 9.574531 44 H 5.567515 4.712732 8.037167 6.062586 5.266671 45 H 9.261735 9.535063 2.740361 10.627616 10.875136 46 H 7.295587 6.557481 2.672965 8.559995 7.927326 47 H 11.252220 11.157562 4.654903 12.617886 12.535418 48 H 9.716665 8.764537 4.630725 10.951179 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793646 8.843794 0.000000 24 C 7.841105 2.537993 9.782999 0.000000 25 C 2.091132 7.715568 5.337637 8.014519 0.000000 26 C 8.966702 3.031833 11.090275 1.400496 9.217627 27 C 7.909626 3.763455 9.720915 1.400251 7.721182 28 C 9.996811 4.411924 12.188685 2.421671 10.036217 29 C 9.057102 4.946485 10.951187 2.421943 8.676030 30 C 10.038509 5.208141 12.127062 2.794186 9.791605 31 C 11.270322 6.619393 13.398727 4.229411 10.871937 32 H 4.832639 4.221260 4.845955 5.693921 5.970426 33 H 3.239203 3.840995 6.110764 4.615192 3.884417 34 H 2.644657 4.517338 5.147162 5.954830 4.136156 35 H 6.343098 4.880190 5.736299 4.917818 6.513322 36 H 6.020125 5.791847 4.338279 6.412951 6.495581 37 H 6.910570 4.657282 5.956007 5.393521 7.551902 38 H 3.705144 5.655966 5.087977 5.587581 3.185221 39 H 4.597585 7.261052 3.369265 7.389150 4.185293 40 H 4.720482 8.515658 2.161347 9.973188 6.024589 41 H 5.585790 9.420152 2.144185 9.811625 5.311026 42 H 1.080327 6.933953 4.875659 8.211464 3.150494 43 H 7.625556 1.079879 9.813992 2.942751 8.520085 44 H 3.135364 8.552941 5.900870 8.604922 1.080400 45 H 9.182658 2.744866 11.344051 2.162148 9.658357 46 H 7.219878 4.025235 8.806455 2.146489 6.912350 47 H 10.897018 5.075219 13.184308 3.404368 10.998784 48 H 9.324388 5.884771 11.092364 3.404938 8.705305 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073794 7.527301 8.390853 33 H 5.755554 4.825346 6.829791 6.063737 6.962641 34 H 7.021064 6.359760 8.228102 7.669703 8.514550 35 H 6.211722 4.761091 7.162921 5.941621 7.047797 36 H 7.669632 6.422075 8.738480 7.660667 8.735794 37 H 6.492797 5.654262 7.607130 6.900900 7.786349 38 H 6.947051 5.176114 7.788355 6.252178 7.487616 39 H 8.782178 6.970312 9.663044 8.043108 9.335716 40 H 11.150580 10.206539 12.381124 11.534256 12.557964 41 H 11.193359 9.448706 12.122120 10.523920 11.818889 42 H 9.268738 8.446062 10.381083 9.651197 10.555525 43 H 2.929754 4.299347 4.258229 5.300100 5.283162 44 H 9.811746 8.161070 10.523038 8.996777 10.151557 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276914 3.312135 0.000000 34 H 9.878788 2.593865 1.778320 0.000000 35 H 8.297148 3.058463 4.282389 4.730452 0.000000 36 H 10.023446 2.492839 4.743553 4.531052 1.775913 37 H 9.105266 2.474573 4.897819 4.856647 1.774434 38 H 8.654482 4.034882 2.571816 3.478966 3.480637 39 H 10.486106 4.305549 4.508534 4.617710 3.518790 40 H 13.917337 4.512087 6.141393 4.678339 6.463642 41 H 12.964239 5.795994 6.571742 6.158352 5.545969 42 H 11.835607 4.756176 3.632450 2.540778 6.741907 43 H 6.623132 5.156666 4.671496 5.291622 5.938291 44 H 11.136680 6.907494 4.774633 5.187815 7.120310 45 H 4.583694 6.828593 6.010760 7.074238 6.644158 46 H 4.597579 5.588909 4.280124 5.824716 3.959173 47 H 2.675653 8.947838 7.744586 9.086268 8.163109 48 H 2.675797 8.059329 6.514323 8.172745 6.186820 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979325 4.815209 0.000000 39 H 3.149848 4.689388 2.394781 0.000000 40 H 4.973100 6.181374 6.023010 4.948314 0.000000 41 H 4.518739 6.285500 4.734758 2.494156 4.297952 42 H 6.246265 7.042853 4.522392 5.255293 4.317026 43 H 6.830494 5.623953 6.644451 8.318927 9.355292 44 H 7.183234 8.308089 3.709132 4.560104 6.823391 45 H 7.949807 6.655633 7.499294 9.293987 11.201522 46 H 5.630141 5.099350 4.217397 5.943334 9.439500 47 H 9.706589 8.493266 8.834702 10.723936 13.291025 48 H 7.930845 7.348443 6.307372 8.008319 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043259 0.000000 43 H 10.463361 7.604916 0.000000 44 H 5.541777 4.166382 9.360441 0.000000 45 H 11.636929 9.362760 2.295605 10.334185 0.000000 46 H 8.425468 7.825557 4.765767 7.322216 4.294798 47 H 13.175193 11.234697 4.715170 11.495827 2.455001 48 H 10.459456 10.012097 6.316030 8.902826 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627303 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 3103.0273777044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852576327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.11D-15 for 1775. 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 3.11D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003485 -0.000002210 2 9 0.000000394 -0.000002186 -0.000000458 3 9 -0.000000422 0.000001953 0.000000386 4 8 -0.000000227 0.000001779 0.000000508 5 7 0.000000396 -0.000000802 0.000003070 6 7 0.000000075 -0.000000347 -0.000001664 7 7 0.000000018 0.000000668 0.000004221 8 7 0.000000087 -0.000000410 0.000005480 9 7 -0.000000153 0.000001884 -0.000000557 10 6 -0.000000117 0.000000251 0.000000265 11 6 0.000000038 -0.000000343 -0.000001759 12 6 0.000000157 -0.000001288 0.000001406 13 6 -0.000000098 0.000000579 0.000000450 14 6 -0.000000248 0.000001162 -0.000002899 15 6 0.000000112 -0.000001196 -0.000001788 16 6 0.000000187 -0.000000604 -0.000000074 17 6 -0.000000475 0.000002318 0.000000396 18 6 0.000000385 -0.000001511 -0.000001643 19 6 -0.000000124 -0.000000178 -0.000000132 20 6 -0.000000469 0.000002806 0.000000606 21 6 0.000000376 -0.000001894 0.000004046 22 6 0.000000426 -0.000003068 -0.000002151 23 6 -0.000000095 0.000001472 0.000000510 24 6 -0.000000008 -0.000000793 -0.000001547 25 6 0.000000093 0.000000292 0.000005208 26 6 0.000000164 -0.000001692 -0.000001943 27 6 -0.000000185 0.000000756 -0.000000593 28 6 0.000000256 -0.000000917 -0.000001962 29 6 -0.000000030 0.000001603 -0.000000496 30 6 0.000000013 0.000000564 -0.000000925 31 6 -0.000000690 0.000001283 -0.000000566 32 1 0.000000152 -0.000001388 -0.000002102 33 1 0.000000242 -0.000001447 0.000001511 34 1 0.000000488 -0.000002513 0.000001075 35 1 -0.000000415 0.000002107 -0.000002647 36 1 -0.000000368 0.000001694 -0.000002975 37 1 -0.000000198 0.000000676 -0.000004298 38 1 -0.000000171 0.000001708 0.000001893 39 1 -0.000000578 0.000003318 0.000000776 40 1 0.000000223 -0.000001151 -0.000000207 41 1 -0.000000671 0.000004111 0.000000913 42 1 0.000000498 -0.000002825 0.000003702 43 1 0.000000631 -0.000004241 -0.000002244 44 1 -0.000000165 0.000001601 0.000006377 45 1 0.000000463 -0.000002955 -0.000002511 46 1 -0.000000310 0.000001610 -0.000000452 47 1 0.000000218 -0.000001766 -0.000002049 48 1 -0.000000498 0.000002807 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000068 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= 1.82D-12 DEPred=-1.52D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.27225790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 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2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.549879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702641 2.596023 2 9 0 -3.549736 -0.996920 1.767331 3 9 0 -6.992072 -0.956236 -1.398020 4 8 0 -0.814857 0.235596 -1.266432 5 7 0 -2.117988 2.018921 0.700407 6 7 0 1.555445 -1.053182 0.250006 7 7 0 -1.848164 2.725552 -0.421937 8 7 0 -3.657548 3.572040 0.623981 9 7 0 8.632060 0.992275 -1.669882 10 6 0 -1.513918 -0.222739 -0.135142 11 6 0 -0.878890 -1.581463 0.288209 12 6 0 -1.366031 0.817227 1.003263 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818773 -2.562057 -0.887489 15 6 0 0.489167 -1.409258 0.897561 16 6 0 -3.943087 -0.804518 0.487835 17 6 0 -3.470896 -0.248766 -1.767165 18 6 0 2.658561 -0.984798 1.075104 19 6 0 -5.286273 -0.986582 0.208988 20 6 0 -4.810135 -0.420907 -2.100102 21 6 0 -3.202403 2.529635 1.300659 22 6 0 2.416980 -1.301281 2.383376 23 6 0 -5.695606 -0.786903 -1.100024 24 6 0 3.953517 -0.574082 0.498795 25 6 0 -2.798457 3.644442 -0.421800 26 6 0 5.151760 -0.726329 1.207614 27 6 0 3.989664 -0.017001 -0.785361 28 6 0 6.357023 -0.323116 0.655853 29 6 0 5.189568 0.387712 -1.348620 30 6 0 6.378881 0.237074 -0.626866 31 6 0 7.624963 0.654463 -1.203874 32 1 0 -1.530684 -1.998298 1.060822 33 1 0 -0.311713 1.081036 1.105857 34 1 0 -1.733442 0.429167 1.952130 35 1 0 -0.159702 -2.178718 -1.667190 36 1 0 -1.814757 -2.714485 -1.309962 37 1 0 -0.436475 -3.527465 -0.547863 38 1 0 -1.011849 1.182594 -1.366730 39 1 0 -2.757876 0.030835 -2.532850 40 1 0 -5.983273 -1.271810 0.986488 41 1 0 -5.164117 -0.275482 -3.113354 42 1 0 -3.611531 2.120418 2.212944 43 1 0 3.101840 -1.308153 3.218276 44 1 0 -2.866357 4.390503 -1.200291 45 1 0 5.152427 -1.174167 2.195084 46 1 0 3.063243 0.096703 -1.335565 47 1 0 7.280164 -0.445764 1.210609 48 1 0 5.209115 0.820717 -2.342263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600386 4.266424 6.292517 0.000000 5 N 5.073550 3.504785 6.083720 2.957508 0.000000 6 N 2.560131 5.326191 8.705483 3.094974 4.809863 7 N 5.960942 4.641664 6.400633 2.825026 1.353436 8 N 7.158807 4.711079 5.976021 4.773511 2.188211 9 N 9.348243 12.812786 15.747512 9.485757 11.056031 10 C 3.851194 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108522 6.372227 2.392219 3.829887 12 C 3.662990 2.939982 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855145 14 C 3.920976 4.117752 6.399135 2.823203 5.019435 15 C 1.745161 4.152019 7.838614 3.014779 4.311443 16 C 5.233942 1.352351 3.588283 3.734316 3.368676 17 C 6.250861 3.613670 3.610466 2.745885 3.614093 18 C 2.534430 6.246781 9.962524 4.363117 5.654922 19 C 6.542093 2.333259 2.343746 4.864581 4.394606 20 C 7.399412 4.108215 2.353794 4.133794 4.587294 21 C 5.942307 3.574214 5.813412 4.189624 1.340555 22 C 1.715644 6.006151 10.146343 5.111542 5.867032 23 C 7.497145 3.587561 1.341007 4.989480 4.890148 24 C 3.981741 7.621468 11.115299 5.148689 6.605110 25 C 7.097842 5.186420 6.301243 4.033399 2.089188 26 C 4.705954 8.723677 12.422353 6.530446 7.787355 27 C 4.968841 8.019914 11.038843 4.835148 6.607261 28 C 6.079921 9.991660 13.521005 7.446019 8.792777 29 C 6.287148 9.380926 12.255651 6.006914 7.762714 30 C 6.759633 10.287485 13.446229 7.222113 8.782563 31 C 8.190715 11.680283 14.706793 8.450439 10.020635 32 H 2.775464 2.361881 6.079355 3.304361 4.075889 33 H 3.335191 3.903875 7.419372 2.568205 2.075246 34 H 3.345026 2.316635 6.387178 3.352672 2.059613 35 H 4.387732 4.968391 6.946092 2.533525 5.201977 36 H 4.787805 3.928093 5.468436 3.115233 5.151569 37 H 3.827750 4.632081 7.092943 3.849694 5.928579 38 H 5.213109 4.584047 6.351271 0.972456 2.489185 39 H 6.457841 4.491645 4.493391 2.328318 3.849141 40 H 6.948554 2.570483 2.608283 5.836133 5.084406 41 H 8.352198 5.191126 2.597541 4.752724 5.393325 42 H 5.821954 3.149632 5.825197 4.845616 2.128084 43 H 2.452566 6.815099 11.105004 6.151121 6.682492 44 H 8.044091 6.188546 6.756348 4.634250 3.130033 45 H 4.439710 8.714473 12.666758 7.041166 8.080149 46 H 4.897775 7.386167 10.110488 3.881203 5.889419 47 H 6.780734 10.858197 14.517653 8.492900 9.729349 48 H 7.108158 9.844290 12.366008 6.147196 8.023713 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695640 12.765244 0.000000 10 C 3.202961 2.981005 4.423999 10.333081 0.000000 11 C 2.491290 4.471485 5.864493 10.045717 1.558402 12 C 3.549767 2.430093 3.603318 10.350758 1.548989 13 C 4.651895 3.361867 4.203078 11.779292 1.536036 14 C 3.034388 5.406957 6.926062 10.127372 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509288 4.204496 4.387976 12.884819 2.574380 17 C 5.475415 3.645472 4.511206 12.166807 2.548321 18 C 1.379249 6.026475 7.801380 6.864872 4.410784 19 C 6.842165 5.098882 4.858600 14.183301 3.864265 20 C 6.814939 4.635701 4.969177 13.523121 3.842576 21 C 6.047938 2.199929 1.323503 12.298053 3.533846 22 C 2.314101 6.502047 7.984023 7.766371 4.791466 23 C 7.380463 5.253566 5.111385 14.448953 4.328487 24 C 2.458086 6.737569 8.668005 5.389379 5.515266 25 C 6.440144 1.321899 1.355337 11.800357 4.085010 26 C 3.735951 7.973071 9.819395 4.831777 6.818201 27 C 2.840965 6.460178 8.564304 4.832480 5.545676 28 C 4.873691 8.819359 10.745459 3.509286 7.911223 29 C 4.223580 7.473547 9.607422 3.509909 6.839729 30 C 5.069438 8.597603 10.649719 2.595193 7.921458 31 C 6.470616 9.728359 11.796116 1.159968 9.242879 32 H 3.327891 4.961263 5.978549 10.939911 2.140846 33 H 2.962034 2.720160 4.199038 9.365025 2.164533 34 H 3.988904 3.304957 3.917119 10.994530 2.197698 35 H 2.807882 5.334175 7.110247 9.346138 2.829651 36 H 4.068377 5.512142 6.830550 11.090789 2.771192 37 H 3.275121 6.411626 7.883622 10.194377 3.500348 38 H 3.768757 1.993182 4.083149 9.650549 1.934901 39 H 5.246343 3.541896 4.828574 11.462972 2.713068 40 H 7.577762 5.921292 5.385471 15.026322 4.725859 41 H 7.554437 5.219720 5.571432 13.929298 4.711315 42 H 6.373578 3.227732 2.152703 12.893975 3.924777 43 H 3.356631 7.350134 8.731322 7.731067 5.807647 44 H 7.161661 2.101098 2.150310 11.999253 4.923985 45 H 4.090996 8.429999 10.129685 5.633763 7.125681 46 H 2.471786 5.645129 7.815806 5.650269 4.742727 47 H 5.836448 9.800450 11.667066 3.491821 8.899250 48 H 4.855993 7.557859 9.746081 3.492575 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839505 4.492045 17 C 3.566390 3.638965 1.394844 3.627520 4.912190 18 C 3.672707 4.410193 5.889777 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831681 20 C 4.744007 4.798511 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456225 6.032827 5.413414 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521578 7.020510 5.352437 3.585841 25 C 5.612391 3.475025 4.082588 6.531205 6.171635 26 C 6.159976 6.701189 8.326040 6.588370 4.722531 27 C 5.225219 5.707765 7.007959 5.441397 4.126025 28 C 7.353709 7.814515 9.423603 7.673774 5.972425 29 C 6.586580 6.977945 8.276332 6.709242 5.510734 30 C 7.537883 7.935840 9.402857 7.727178 6.302620 31 C 8.918587 9.259370 10.704540 9.041171 7.719751 32 H 1.093397 2.820923 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071142 35 H 2.167379 4.190732 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726328 38 H 3.224362 2.424006 2.714045 3.780127 3.754699 39 H 3.753461 3.880688 2.130288 3.631862 4.938105 40 H 5.161221 5.067867 3.424289 5.643455 6.474511 41 H 5.624890 5.706664 3.422490 5.391189 7.023711 42 H 4.987570 2.864246 3.752464 6.271981 5.568175 43 H 4.950374 5.420830 7.181150 5.813845 3.495998 44 H 6.467614 4.458131 4.880593 7.254552 7.021236 45 H 6.338679 6.919277 8.607020 6.861758 4.846115 46 H 4.581845 5.060410 6.146643 4.726502 3.725673 47 H 8.289197 8.740413 10.414999 8.629802 6.866145 48 H 7.053628 7.377338 8.512017 7.063636 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796358 0.000000 19 C 1.383854 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510822 4.147667 6.837618 4.230607 4.780761 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899974 7.769319 1.475714 9.253533 9.142173 25 C 4.683040 4.173638 7.310926 5.294668 4.836385 26 C 9.123621 9.133870 2.510061 10.488924 10.501125 27 C 8.072779 7.528453 2.483908 9.379330 8.906635 28 C 10.312723 10.122477 3.780505 11.670742 11.502620 29 C 9.391452 8.693901 3.763538 10.679797 10.060450 30 C 10.434103 9.927458 4.269714 11.758903 11.304753 31 C 11.781778 11.146802 5.704916 13.091571 12.513645 32 H 2.751929 3.850039 4.310123 3.981663 4.820208 33 H 4.138133 4.472479 3.618169 5.461287 5.724492 34 H 2.923811 4.160709 4.696611 4.203035 5.158416 35 H 4.565804 3.833890 4.109530 5.587751 4.990374 36 H 3.377845 3.005263 5.356392 4.164647 3.854492 37 H 4.558886 4.630796 4.321855 5.527156 5.584715 38 H 3.997522 2.873335 4.912439 5.045683 4.187604 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411917 4.634013 7.088801 4.058823 5.147558 43 H 7.572316 8.317319 2.212293 8.917380 9.574534 44 H 5.567527 4.712709 8.037164 6.062598 5.266650 45 H 9.261735 9.535067 2.740362 10.627617 10.875140 46 H 7.295592 6.557485 2.672964 8.559999 7.927328 47 H 11.252221 11.157564 4.654904 12.617886 12.535420 48 H 9.716669 8.764538 4.630725 10.951182 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793617 8.843796 0.000000 24 C 7.841124 2.537993 9.783001 0.000000 25 C 2.091132 7.715567 5.337629 8.014524 0.000000 26 C 8.966716 3.031832 11.090276 1.400496 9.217623 27 C 7.909656 3.763456 9.720917 1.400251 7.721200 28 C 9.996829 4.411925 12.188686 2.421671 10.036217 29 C 9.057135 4.946486 10.951189 2.421943 8.676049 30 C 10.038535 5.208143 12.127063 2.794186 9.791616 31 C 11.270351 6.619394 13.398727 4.229411 10.871950 32 H 4.832633 4.221260 4.845958 5.693921 5.970422 33 H 3.239209 3.840997 6.110762 4.615206 3.884415 34 H 2.644660 4.517347 5.147157 5.954846 4.136157 35 H 6.343086 4.880192 5.736293 4.917817 6.513311 36 H 6.020108 5.791847 4.338276 6.412949 6.495572 37 H 6.910560 4.657281 5.956007 5.393515 7.551894 38 H 3.705133 5.655952 5.087989 5.587571 3.185209 39 H 4.597542 7.261057 3.369265 7.389154 4.185252 40 H 4.720480 8.515658 2.161347 9.973188 6.024606 41 H 5.585742 9.420156 2.144185 9.811628 5.310991 42 H 1.080328 6.933976 4.875617 8.211491 3.150495 43 H 7.625572 1.079879 9.813995 2.942752 8.520086 44 H 3.135364 8.552936 5.900868 8.604921 1.080400 45 H 9.182665 2.744865 11.344054 2.162148 9.658346 46 H 7.219914 4.025237 8.806457 2.146489 6.912377 47 H 10.897032 5.075219 13.184309 3.404368 10.998779 48 H 9.324426 5.884773 11.092365 3.404938 8.705333 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527300 8.390852 33 H 5.755559 4.825374 6.829801 6.063765 6.962661 34 H 7.021074 6.359785 8.228115 7.669728 8.514570 35 H 6.211728 4.761080 7.162925 5.941611 7.047794 36 H 7.669636 6.422066 8.738482 7.660658 8.735790 37 H 6.492799 5.654244 7.607128 6.900882 7.786339 38 H 6.947036 5.176113 7.788342 6.252178 7.487609 39 H 8.782182 6.970316 9.663048 8.043111 9.335719 40 H 11.150579 10.206541 12.381125 11.534258 12.557966 41 H 11.193362 9.448708 12.122123 10.523921 11.818889 42 H 9.268761 8.446097 10.381111 9.651236 10.555560 43 H 2.929753 4.299350 4.258230 5.300104 5.283166 44 H 9.811737 8.161083 10.523032 8.996792 10.151562 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276935 3.312132 0.000000 34 H 9.878808 2.593864 1.778320 0.000000 35 H 8.297143 3.058462 4.282393 4.730454 0.000000 36 H 10.023441 2.492837 4.743554 4.531049 1.775913 37 H 9.105254 2.474573 4.897819 4.856647 1.774434 38 H 8.654476 4.034882 2.571807 3.478963 3.480639 39 H 10.486107 4.305562 4.508528 4.617703 3.518807 40 H 13.917338 4.512079 6.141395 4.678339 6.463627 41 H 12.964238 5.796005 6.571736 6.158344 5.545977 42 H 11.835644 4.756168 3.632459 2.540782 6.741894 43 H 6.623135 5.156665 4.671497 5.291631 5.938293 44 H 11.136687 6.907491 4.774630 5.187816 7.120297 45 H 4.583693 6.828596 6.010756 7.074242 6.644171 46 H 4.597578 5.588906 4.280162 5.824745 3.959153 47 H 2.675653 8.947840 7.744591 9.086277 8.163116 48 H 2.675796 8.059326 6.514357 8.172773 6.186803 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149875 4.689411 2.394785 0.000000 40 H 4.973080 6.181357 6.023022 4.948314 0.000000 41 H 4.518758 6.285518 4.734767 2.494155 4.297952 42 H 6.246243 7.042841 4.522381 5.255249 4.317009 43 H 6.830493 5.623951 6.644437 8.318931 9.355292 44 H 7.183227 8.308080 3.709121 4.560064 6.823413 45 H 7.949817 6.655644 7.499276 9.293993 11.201521 46 H 5.630126 5.099323 4.217405 5.943338 9.439503 47 H 9.706593 8.493269 8.834687 10.723939 13.291025 48 H 7.930831 7.348418 6.307378 8.008320 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043204 0.000000 43 H 10.463365 7.604943 0.000000 44 H 5.541744 4.166383 9.360438 0.000000 45 H 11.636935 9.362776 2.295600 10.334168 0.000000 46 H 8.425468 7.825596 4.765771 7.322238 4.294797 47 H 13.175196 11.234722 4.715170 11.495816 2.455000 48 H 10.459454 10.012140 6.316034 8.902849 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0275522198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854321166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -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 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000425 -0.000003251 -0.000002293 2 9 0.000000352 -0.000002217 -0.000000314 3 9 -0.000000226 0.000001920 0.000000445 4 8 -0.000000325 0.000001400 0.000000611 5 7 0.000000033 -0.000000965 0.000003501 6 7 -0.000000045 -0.000000428 -0.000001490 7 7 -0.000000044 0.000000434 0.000003552 8 7 0.000000512 -0.000001143 0.000005476 9 7 -0.000000384 0.000001950 -0.000000499 10 6 0.000000121 0.000000093 0.000000040 11 6 0.000000066 -0.000000413 -0.000001645 12 6 0.000000352 -0.000001357 0.000001490 13 6 -0.000000075 0.000000706 0.000000006 14 6 -0.000000246 0.000001102 -0.000003068 15 6 0.000000184 -0.000001247 -0.000001804 16 6 0.000000024 -0.000000518 0.000000013 17 6 -0.000000361 0.000002309 0.000000618 18 6 0.000000125 -0.000001391 -0.000001779 19 6 0.000000109 -0.000000136 0.000000118 20 6 -0.000000406 0.000002748 0.000000644 21 6 0.000000190 -0.000001191 0.000004026 22 6 0.000000566 -0.000003286 -0.000002048 23 6 -0.000000402 0.000001587 0.000000208 24 6 0.000000175 -0.000000763 -0.000001448 25 6 -0.000000190 0.000000962 0.000005746 26 6 0.000000363 -0.000001751 -0.000001940 27 6 -0.000000126 0.000001004 -0.000000971 28 6 0.000000058 -0.000001131 -0.000001550 29 6 -0.000000414 0.000001553 -0.000000484 30 6 -0.000000104 0.000000708 -0.000001090 31 6 -0.000000161 0.000001222 -0.000000689 32 1 0.000000211 -0.000001310 -0.000002114 33 1 0.000000334 -0.000001434 0.000001620 34 1 0.000000396 -0.000002455 0.000001029 35 1 -0.000000413 0.000002109 -0.000002641 36 1 -0.000000343 0.000001694 -0.000002976 37 1 -0.000000215 0.000000688 -0.000004321 38 1 -0.000000366 0.000001784 0.000001828 39 1 -0.000000478 0.000003249 0.000000749 40 1 0.000000165 -0.000001128 -0.000000197 41 1 -0.000000685 0.000004057 0.000000878 42 1 0.000000642 -0.000002726 0.000003544 43 1 0.000000733 -0.000004244 -0.000002218 44 1 -0.000000099 0.000001522 0.000006374 45 1 0.000000452 -0.000003024 -0.000002524 46 1 -0.000000260 0.000001625 -0.000000398 47 1 0.000000272 -0.000001805 -0.000002051 48 1 -0.000000496 0.000002888 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000099 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= 1.64D-11 DEPred=-1.55D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.13147175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87804 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00002 -0.00002 -2.84257 D6 -0.75684 -0.00000 0.00000 -0.00002 -0.00002 -0.75687 D7 1.35651 -0.00000 0.00000 -0.00002 -0.00002 1.35649 D8 3.03735 0.00000 0.00000 0.00002 0.00002 3.03737 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 -1.02817 D11 1.05800 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-0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.068390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.702662 2.596017 2 9 0 -3.549739 -0.996854 1.767347 3 9 0 -6.992080 -0.956236 -1.397998 4 8 0 -0.814863 0.235568 -1.266458 5 7 0 -2.117968 2.018919 0.700383 6 7 0 1.555438 -1.053191 0.250003 7 7 0 -1.848170 2.725535 -0.421977 8 7 0 -3.657500 3.572069 0.623999 9 7 0 8.632045 0.992335 -1.669848 10 6 0 -1.513916 -0.222751 -0.135157 11 6 0 -0.878896 -1.581476 0.288202 12 6 0 -1.366012 0.817225 1.003237 13 6 0 -2.998723 -0.432978 -0.467665 14 6 0 -0.818780 -2.562075 -0.887492 15 6 0 0.489161 -1.409273 0.897556 16 6 0 -3.943091 -0.804485 0.487847 17 6 0 -3.470899 -0.248809 -1.767173 18 6 0 2.658554 -0.984810 1.075102 19 6 0 -5.286279 -0.986544 0.209008 20 6 0 -4.810140 -0.420950 -2.100102 21 6 0 -3.202350 2.529662 1.300672 22 6 0 2.416974 -1.301303 2.383371 23 6 0 -5.695613 -0.786904 -1.100010 24 6 0 3.953509 -0.574082 0.498798 25 6 0 -2.798444 3.644446 -0.421812 26 6 0 5.151756 -0.726372 1.207601 27 6 0 3.989650 -0.016946 -0.785334 28 6 0 6.357018 -0.323145 0.655848 29 6 0 5.189552 0.387780 -1.348585 30 6 0 6.378870 0.237102 -0.626847 31 6 0 7.624951 0.654506 -1.203846 32 1 0 -1.530693 -1.998304 1.060816 33 1 0 -0.311691 1.081029 1.105817 34 1 0 -1.733412 0.429174 1.952112 35 1 0 -0.159703 -2.178745 -1.667191 36 1 0 -1.814763 -2.714499 -1.309969 37 1 0 -0.436491 -3.527485 -0.547859 38 1 0 -1.011868 1.182561 -1.366774 39 1 0 -2.757877 0.030759 -2.532868 40 1 0 -5.983281 -1.271741 0.986517 41 1 0 -5.164122 -0.275556 -3.113359 42 1 0 -3.611453 2.120461 2.212974 43 1 0 3.101835 -1.308176 3.218271 44 1 0 -2.866358 4.390500 -1.200308 45 1 0 5.152426 -1.174257 2.195051 46 1 0 3.063225 0.096789 -1.335526 47 1 0 7.280162 -0.445826 1.210591 48 1 0 5.209096 0.820829 -2.342210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754631 4.676620 0.000000 4 O 4.600399 4.266425 6.292513 0.000000 5 N 5.073556 3.504749 6.083726 2.957514 0.000000 6 N 2.560131 5.326193 8.705480 3.094977 4.809846 7 N 5.960962 4.641622 6.400614 2.825033 1.353436 8 N 7.158803 4.711041 5.976073 4.773536 2.188210 9 N 9.348241 12.812769 15.747512 9.485752 11.055979 10 C 3.851199 2.891942 5.669484 1.406618 2.467406 11 C 2.834613 3.108545 6.372223 2.392219 3.829887 12 C 3.662996 2.939967 6.368967 2.406991 1.449562 13 C 5.014518 2.369990 4.133549 2.419559 2.855147 14 C 3.920972 4.117793 6.399139 2.823196 5.019437 15 C 1.745161 4.152028 7.838609 3.014786 4.311439 16 C 5.233941 1.352351 3.588283 3.734314 3.368658 17 C 6.250854 3.613671 3.610466 2.745881 3.614118 18 C 2.534430 6.246779 9.962519 4.363124 5.654907 19 C 6.542089 2.333259 2.343746 4.864578 4.394593 20 C 7.399403 4.108216 2.353794 4.133790 4.587316 21 C 5.942297 3.574182 5.813464 4.189644 1.340555 22 C 1.715645 6.006150 10.146336 5.111555 5.867029 23 C 7.497137 3.587561 1.341006 4.989476 4.890154 24 C 3.981740 7.621461 11.115296 5.148692 6.605084 25 C 7.097853 5.186379 6.301254 4.033419 2.089188 26 C 4.705953 8.723674 12.422349 6.530455 7.787348 27 C 4.968839 8.019899 11.038841 4.835141 6.607201 28 C 6.079920 9.991653 13.521002 7.446025 8.792760 29 C 6.287146 9.380909 12.255651 6.006905 7.762650 30 C 6.759631 10.287472 13.446228 7.222111 8.782521 31 C 8.190713 11.680268 14.706794 8.450437 10.020588 32 H 2.775463 2.361913 6.079345 3.304361 4.075891 33 H 3.335209 3.903866 7.419376 2.568204 2.075248 34 H 3.345019 2.316621 6.387189 3.352671 2.059611 35 H 4.387726 4.968426 6.946105 2.533521 5.201980 36 H 4.787804 3.928144 5.468441 3.115218 5.151572 37 H 3.827744 4.632125 7.092941 3.849690 5.928581 38 H 5.213135 4.584032 6.351250 0.972456 2.489195 39 H 6.457832 4.491646 4.493392 2.328313 3.849178 40 H 6.948552 2.570484 2.608282 5.836131 5.084384 41 H 8.352186 5.191127 2.597541 4.752720 5.393357 42 H 5.821931 3.149611 5.825275 4.845636 2.128084 43 H 2.452568 6.815096 11.104996 6.151135 6.682490 44 H 8.044107 6.188503 6.756349 4.634271 3.130033 45 H 4.439710 8.714475 12.666751 7.041178 8.080163 46 H 4.897772 7.386147 10.110486 3.881185 5.889336 47 H 6.780734 10.858193 14.517650 8.492908 9.729344 48 H 7.108156 9.844268 12.366010 6.147182 8.023631 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979085 2.254852 0.000000 9 N 7.612383 10.695611 12.765174 0.000000 10 C 3.202955 2.981003 4.424016 10.333066 0.000000 11 C 2.491290 4.471486 5.864505 10.045718 1.558402 12 C 3.549744 2.430095 3.603319 10.350710 1.548989 13 C 4.651891 3.361854 4.203108 11.779284 1.536036 14 C 3.034393 5.406956 6.926085 10.127389 2.553754 15 C 1.297330 4.929597 6.487172 8.869377 2.546891 16 C 5.509288 4.204463 4.387974 12.884807 2.574381 17 C 5.475408 3.645479 4.511278 12.166806 2.548320 18 C 1.379249 6.026481 7.801357 6.864871 4.410779 19 C 6.842165 5.098849 4.858609 14.183293 3.864265 20 C 6.814933 4.635702 4.969256 13.523122 3.842575 21 C 6.047916 2.199929 1.323502 12.297978 3.533863 22 C 2.314101 6.502066 7.984007 7.766368 4.791468 23 C 7.380460 5.253548 5.111434 14.448951 4.328487 24 C 2.458086 6.737565 8.667969 5.389378 5.515258 25 C 6.440141 1.321899 1.355336 11.800313 4.085020 26 C 3.735948 7.973090 9.819378 4.831778 6.818198 27 C 2.840970 6.460137 8.564236 4.832479 5.545658 28 C 4.873689 8.819369 10.745430 3.509287 7.911218 29 C 4.223584 7.473502 9.607346 3.509908 6.839711 30 C 5.069439 8.597585 10.649663 2.595193 7.921445 31 C 6.470617 9.728335 11.796053 1.159968 9.242866 32 H 3.327891 4.961262 5.978559 10.939913 2.140846 33 H 2.962006 2.720170 4.199032 9.364966 2.164533 34 H 3.988874 3.304957 3.917114 10.994474 2.197698 35 H 2.807884 5.334177 7.110274 9.346154 2.829653 36 H 4.068380 5.512133 6.830581 11.090804 2.771191 37 H 3.275133 6.411626 7.883642 10.194410 3.500348 38 H 3.768769 1.993191 4.083172 9.650549 1.934899 39 H 5.246332 3.541926 4.828664 11.462973 2.713065 40 H 7.577764 5.921251 5.385459 15.026313 4.725860 41 H 7.554430 5.219733 5.571532 13.929304 4.711314 42 H 6.373547 3.227732 2.152702 12.893884 3.924796 43 H 3.356631 7.350156 8.731302 7.731059 5.807649 44 H 7.161666 2.101098 2.150310 11.999219 4.923995 45 H 4.090989 8.430039 10.129689 5.633765 7.125683 46 H 2.471796 5.645058 7.815718 5.650268 4.742701 47 H 5.836444 9.800473 11.667048 3.491822 8.899248 48 H 4.856000 7.557791 9.745985 3.492573 7.152554 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532138 3.910753 3.075948 0.000000 15 C 1.507497 2.900022 3.870699 2.495207 0.000000 16 C 3.167470 3.088188 1.393862 3.839531 4.492048 17 C 3.566377 3.638976 1.394844 3.627502 4.912182 18 C 3.672706 4.410172 5.889773 4.293180 2.217646 19 C 4.448061 4.387810 2.448925 4.862423 5.831681 20 C 4.743996 4.798522 2.438489 4.688901 6.168090 21 C 4.829595 2.528448 3.456257 6.032848 5.413406 22 C 3.915481 4.550155 6.181599 4.770555 2.436343 23 C 5.075357 5.073690 2.792551 5.194218 6.529093 24 C 4.940782 5.521548 7.020505 5.352444 3.585841 25 C 5.612401 3.475027 4.082597 6.531220 6.171641 26 C 6.159972 6.701175 8.326037 6.588363 4.722528 27 C 5.225224 5.707708 7.007949 5.441426 4.126028 28 C 7.353706 7.814493 9.423599 7.673772 5.972423 29 C 6.586585 6.977887 8.276322 6.709270 5.510737 30 C 7.537884 7.935799 9.402850 7.727192 6.302620 31 C 8.918589 9.259325 10.704533 9.041187 7.719752 32 H 1.093397 2.820928 2.634693 2.149549 2.110313 33 H 2.842383 1.091654 3.462398 4.183614 2.624183 34 H 2.746180 1.089004 2.863500 4.224627 3.071125 35 H 2.167379 4.190728 3.542118 1.090530 2.755184 36 H 2.171115 4.245629 2.704916 1.092567 3.447441 37 H 2.163717 4.705997 4.018387 1.092479 2.726331 38 H 3.224365 2.424014 2.714030 3.780119 3.754715 39 H 3.753439 3.880703 2.130287 3.631824 4.938092 40 H 5.161233 5.067863 3.424289 5.643487 6.474514 41 H 5.624874 5.706678 3.422489 5.391164 7.023700 42 H 4.987580 2.864245 3.752508 6.272006 5.568159 43 H 4.950375 5.420826 7.181149 5.813843 3.495998 44 H 6.467624 4.458133 4.880597 7.254566 7.021247 45 H 6.338670 6.919281 8.607019 6.861735 4.846108 46 H 4.581853 5.060334 6.146629 4.726548 3.725678 47 H 8.289193 8.740401 10.414998 8.629793 6.866142 48 H 7.053635 7.377267 8.512005 7.063677 6.143876 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630166 6.796353 0.000000 19 C 1.383853 2.783011 7.991902 0.000000 20 C 2.756148 1.390698 8.135186 2.424581 0.000000 21 C 3.510828 4.147733 6.837586 4.230625 4.780833 22 C 6.655094 7.280234 1.367515 8.010433 8.550306 23 C 2.364938 2.384115 8.634951 1.385980 1.384979 24 C 7.899968 7.769315 1.475714 9.253528 9.142170 25 C 4.683020 4.173682 7.310923 5.294650 4.836426 26 C 9.123617 9.133867 2.510060 10.488920 10.501122 27 C 8.072768 7.528449 2.483908 9.379322 8.906634 28 C 10.312718 10.122474 3.780504 11.670737 11.502618 29 C 9.391440 8.693898 3.763537 10.679789 10.060450 30 C 10.434094 9.927456 4.269713 11.758897 11.304753 31 C 11.781768 11.146802 5.704915 13.091564 12.513647 32 H 2.751938 3.850020 4.310123 3.981666 4.820189 33 H 4.138130 4.472486 3.618147 5.461286 5.724500 34 H 2.923810 4.160720 4.696580 4.203037 5.158430 35 H 4.565830 3.833884 4.109528 5.587777 4.990373 36 H 3.377880 3.005236 5.356393 4.164678 3.854472 37 H 4.558910 4.630774 4.321864 5.527175 5.584695 38 H 3.997504 2.873321 4.912459 5.045661 4.187588 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647051 1.082437 3.409887 41 H 3.839188 2.163316 8.901714 3.399786 1.083112 42 H 3.411944 4.634088 7.088756 4.058867 5.147645 43 H 7.572312 8.317315 2.212292 8.917374 9.574529 44 H 5.567502 4.712748 8.037170 6.062572 5.266684 45 H 9.261734 9.535062 2.740360 10.627613 10.875134 46 H 7.295577 6.557479 2.672965 8.559989 7.927327 47 H 11.252218 11.157562 4.654903 12.617883 12.535418 48 H 9.716655 8.764536 4.630725 10.951173 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886605 0.000000 23 C 4.793667 8.843790 0.000000 24 C 7.841081 2.537992 9.782997 0.000000 25 C 2.091132 7.715573 5.337640 8.014510 0.000000 26 C 8.966689 3.031833 11.090273 1.400496 9.217631 27 C 7.909582 3.763452 9.720914 1.400251 7.721150 28 C 9.996790 4.411924 12.188684 2.421670 10.036215 29 C 9.057054 4.946482 10.951187 2.421943 8.675993 30 C 10.038472 5.208139 12.127061 2.794185 9.791584 31 C 11.270282 6.619391 13.398726 4.229410 10.871912 32 H 4.832643 4.221260 4.845949 5.693921 5.970427 33 H 3.239200 3.840997 6.110766 4.615170 3.884418 34 H 2.644655 4.517327 5.147167 5.954806 4.136155 35 H 6.343107 4.880187 5.736307 4.917821 6.513331 36 H 6.020138 5.791846 4.338283 6.412954 6.495585 37 H 6.910576 4.657281 5.956007 5.393531 7.551907 38 H 3.705153 5.655982 5.087968 5.587586 3.185229 39 H 4.597618 7.261052 3.369265 7.389149 4.185323 40 H 4.720481 8.515654 2.161347 9.973183 6.024572 41 H 5.585827 9.420150 2.144185 9.811625 5.311051 42 H 1.080327 6.933934 4.875691 8.211432 3.150494 43 H 7.625545 1.079879 9.813989 2.942749 8.520092 44 H 3.135364 8.552951 5.900868 8.604918 1.080400 45 H 9.182658 2.744868 11.344048 2.162148 9.658375 46 H 7.219822 4.025232 8.806454 2.146490 6.912301 47 H 10.897004 5.075219 13.184307 3.404368 10.998789 48 H 9.324329 5.884768 11.092364 3.404938 8.705253 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788701 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804005 6.148839 8.073793 7.527304 8.390853 33 H 5.755546 4.825301 6.829776 6.063691 6.962610 34 H 7.021049 6.359723 8.228083 7.669664 8.514519 35 H 6.211716 4.761110 7.162919 5.941640 7.047805 36 H 7.669628 6.422090 8.738478 7.660682 8.735801 37 H 6.492795 5.654291 7.607133 6.900929 7.786366 38 H 6.947064 5.176105 7.788364 6.252169 7.487616 39 H 8.782178 6.970313 9.663046 8.043110 9.335718 40 H 11.150576 10.206533 12.381120 11.534249 12.557958 41 H 11.193358 9.448710 12.122122 10.523925 11.818892 42 H 9.268715 8.446013 10.381053 9.651144 10.555481 43 H 2.929755 4.299342 4.258228 5.300095 5.283159 44 H 9.811756 8.161043 10.523042 8.996746 10.151542 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146186 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797546 0.000000 33 H 8.276880 3.312141 0.000000 34 H 9.878755 2.593868 1.778320 0.000000 35 H 8.297158 3.058463 4.282382 4.730450 0.000000 36 H 10.023455 2.492840 4.743551 4.531055 1.775912 37 H 9.105285 2.474572 4.897818 4.856646 1.774434 38 H 8.654480 4.034882 2.571821 3.478968 3.480634 39 H 10.486108 4.305536 4.508538 4.617716 3.518780 40 H 13.917330 4.512090 6.141392 4.678340 6.463659 41 H 12.964244 5.795982 6.571747 6.158360 5.545966 42 H 11.835559 4.756181 3.632444 2.540775 6.741917 43 H 6.623127 5.156666 4.671501 5.291613 5.938287 44 H 11.136661 6.907495 4.774635 5.187814 7.120319 45 H 4.583694 6.828588 6.010767 7.074234 6.644142 46 H 4.597578 5.588913 4.280063 5.824669 3.959207 47 H 2.675652 8.947837 7.744578 9.086254 8.163101 48 H 2.675797 8.059332 6.514267 8.172699 6.186848 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979314 4.815207 0.000000 39 H 3.149823 4.689370 2.394780 0.000000 40 H 4.973121 6.181389 6.023000 4.948314 0.000000 41 H 4.518724 6.285485 4.734752 2.494156 4.297952 42 H 6.246284 7.042860 4.522400 5.255327 4.317036 43 H 6.830493 5.623951 6.644468 8.318928 9.355286 44 H 7.183236 8.308094 3.709139 4.560134 6.823371 45 H 7.949795 6.655617 7.499314 9.293985 11.201519 46 H 5.630165 5.099392 4.217376 5.943334 9.439493 47 H 9.706583 8.493263 8.834716 10.723937 13.291022 48 H 7.930867 7.348482 6.307354 8.008321 11.862907 41 42 43 44 45 41 H 0.000000 42 H 6.043302 0.000000 43 H 10.463359 7.604894 0.000000 44 H 5.541801 4.166382 9.360453 0.000000 45 H 11.636926 9.362749 2.295613 10.334209 0.000000 46 H 8.425472 7.825499 4.765761 7.322171 4.294798 47 H 13.175194 11.234674 4.715172 11.495840 2.455001 48 H 10.459464 10.012034 6.316023 8.902777 4.956845 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833681 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275643244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854442662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000005 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000727 -0.000003608 -0.000002204 2 9 0.000000414 -0.000002177 -0.000000529 3 9 -0.000000545 0.000001967 0.000000348 4 8 -0.000000189 0.000001978 0.000000477 5 7 0.000000444 -0.000000711 0.000003058 6 7 0.000000053 -0.000000302 -0.000001735 7 7 0.000000134 0.000000728 0.000004370 8 7 0.000000013 -0.000000179 0.000005556 9 7 -0.000000152 0.000001823 -0.000000531 10 6 -0.000000265 0.000000265 0.000000369 11 6 0.000000014 -0.000000277 -0.000001779 12 6 0.000000090 -0.000001329 0.000001335 13 6 -0.000000142 0.000000531 0.000000675 14 6 -0.000000263 0.000001189 -0.000002814 15 6 0.000000140 -0.000001172 -0.000001801 16 6 0.000000285 -0.000000599 -0.000000189 17 6 -0.000000490 0.000002293 0.000000343 18 6 0.000000464 -0.000001589 -0.000001602 19 6 -0.000000236 -0.000000189 -0.000000252 20 6 -0.000000498 0.000002840 0.000000582 21 6 0.000000407 -0.000002140 0.000004004 22 6 0.000000354 -0.000002962 -0.000002136 23 6 0.000000071 0.000001411 0.000000685 24 6 -0.000000067 -0.000000812 -0.000001592 25 6 0.000000107 0.000000047 0.000005001 26 6 0.000000102 -0.000001671 -0.000001921 27 6 -0.000000219 0.000000651 -0.000000440 28 6 0.000000317 -0.000000894 -0.000002000 29 6 0.000000005 0.000001648 -0.000000573 30 6 -0.000000036 0.000000464 -0.000000806 31 6 -0.000000586 0.000001430 -0.000000675 32 1 0.000000145 -0.000001426 -0.000002115 33 1 0.000000196 -0.000001436 0.000001455 34 1 0.000000533 -0.000002520 0.000001090 35 1 -0.000000422 0.000002101 -0.000002644 36 1 -0.000000374 0.000001695 -0.000002969 37 1 -0.000000187 0.000000664 -0.000004290 38 1 -0.000000055 0.000001707 0.000001889 39 1 -0.000000629 0.000003331 0.000000792 40 1 0.000000251 -0.000001149 -0.000000210 41 1 -0.000000670 0.000004126 0.000000918 42 1 0.000000480 -0.000002848 0.000003740 43 1 0.000000586 -0.000004241 -0.000002247 44 1 -0.000000177 0.000001634 0.000006360 45 1 0.000000474 -0.000002932 -0.000002533 46 1 -0.000000330 0.000001614 -0.000000468 47 1 0.000000213 -0.000001760 -0.000002059 48 1 -0.000000486 0.000002786 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000119 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 8.00D-11 DEPred=-6.07D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.16550137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14825995D-03 Quartic linear search produced a step of -0.81430. 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 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.473803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702657 2.596021 2 9 0 -3.549737 -0.996906 1.767337 3 9 0 -6.992077 -0.956228 -1.398010 4 8 0 -0.814859 0.235581 -1.266439 5 7 0 -2.117974 2.018921 0.700399 6 7 0 1.555441 -1.053187 0.250006 7 7 0 -1.848147 2.725551 -0.421946 8 7 0 -3.657529 3.572045 0.623969 9 7 0 8.632049 0.992310 -1.669870 10 6 0 -1.513918 -0.222746 -0.135145 11 6 0 -0.878894 -1.581471 0.288210 12 6 0 -1.366023 0.817224 1.003256 13 6 0 -2.998722 -0.432976 -0.467660 14 6 0 -0.818779 -2.562067 -0.887487 15 6 0 0.489165 -1.409267 0.897561 16 6 0 -3.943089 -0.804511 0.487840 17 6 0 -3.470898 -0.248773 -1.767164 18 6 0 2.658558 -0.984807 1.075103 19 6 0 -5.286276 -0.986570 0.208996 20 6 0 -4.810138 -0.420912 -2.100098 21 6 0 -3.202389 2.529639 1.300649 22 6 0 2.416980 -1.301298 2.383373 23 6 0 -5.695610 -0.786898 -1.100017 24 6 0 3.953513 -0.574083 0.498796 25 6 0 -2.798436 3.644445 -0.421810 26 6 0 5.151757 -0.726338 1.207610 27 6 0 3.989656 -0.016987 -0.785354 28 6 0 6.357018 -0.323116 0.655852 29 6 0 5.189558 0.387735 -1.348610 30 6 0 6.378873 0.237090 -0.626860 31 6 0 7.624953 0.654489 -1.203865 32 1 0 -1.530688 -1.998303 1.060824 33 1 0 -0.311703 1.081027 1.105846 34 1 0 -1.733432 0.429169 1.952126 35 1 0 -0.159711 -2.178729 -1.667191 36 1 0 -1.814764 -2.714498 -1.309956 37 1 0 -0.436479 -3.527474 -0.547860 38 1 0 -1.011845 1.182580 -1.366739 39 1 0 -2.757878 0.030820 -2.532851 40 1 0 -5.983276 -1.271791 0.986499 41 1 0 -5.164121 -0.275491 -3.113351 42 1 0 -3.611519 2.120424 2.212933 43 1 0 3.101841 -1.308174 3.218272 44 1 0 -2.866333 4.390505 -1.200301 45 1 0 5.152427 -1.174189 2.195075 46 1 0 3.063234 0.096723 -1.335554 47 1 0 7.280160 -0.445771 1.210605 48 1 0 5.209103 0.820753 -2.342247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600391 4.266424 6.292514 0.000000 5 N 5.073555 3.504785 6.083725 2.957509 0.000000 6 N 2.560131 5.326190 8.705482 3.094972 4.809852 7 N 5.960948 4.641665 6.400641 2.825031 1.353437 8 N 7.158813 4.711075 5.976024 4.773511 2.188211 9 N 9.348243 12.812778 15.747508 9.485751 11.055998 10 C 3.851198 2.891940 5.669484 1.406618 2.467405 11 C 2.834612 3.108526 6.372227 2.392219 3.829888 12 C 3.662995 2.939982 6.368963 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855149 14 C 3.920973 4.117760 6.399137 2.823199 5.019436 15 C 1.745161 4.152021 7.838614 3.014780 4.311441 16 C 5.233943 1.352351 3.588283 3.734315 3.368678 17 C 6.250862 3.613671 3.610466 2.745882 3.614098 18 C 2.534430 6.246780 9.962523 4.363118 5.654914 19 C 6.542094 2.333259 2.343746 4.864579 4.394609 20 C 7.399412 4.108216 2.353794 4.133791 4.587299 21 C 5.942313 3.574209 5.813412 4.189623 1.340555 22 C 1.715644 6.006152 10.146343 5.111547 5.867032 23 C 7.497145 3.587561 1.341007 4.989478 4.890152 24 C 3.981741 7.621465 11.115297 5.148687 6.605094 25 C 7.097848 5.186421 6.301252 4.033402 2.089188 26 C 4.705954 8.723675 12.422351 6.530446 7.787343 27 C 4.968841 8.019908 11.038840 4.835142 6.607233 28 C 6.079920 9.991656 13.521003 7.446017 8.792760 29 C 6.287148 9.380918 12.255648 6.006907 7.762682 30 C 6.759632 10.287479 13.446226 7.222108 8.782537 31 C 8.190715 11.680276 14.706790 8.450434 10.020605 32 H 2.775462 2.361888 6.079355 3.304361 4.075892 33 H 3.335198 3.903875 7.419373 2.568206 2.075246 34 H 3.345030 2.316636 6.387180 3.352672 2.059612 35 H 4.387732 4.968396 6.946091 2.533518 5.201974 36 H 4.787802 3.928101 5.468440 3.115232 5.151574 37 H 3.827744 4.632093 7.092949 3.849689 5.928581 38 H 5.213113 4.584047 6.351271 0.972456 2.489186 39 H 6.457841 4.491645 4.493392 2.328314 3.849146 40 H 6.948555 2.570483 2.608283 5.836132 5.084407 41 H 8.352197 5.191126 2.597541 4.752721 5.393331 42 H 5.821960 3.149623 5.825193 4.845614 2.128084 43 H 2.452567 6.815100 11.105004 6.151126 6.682494 44 H 8.044097 6.188548 6.756360 4.634254 3.130034 45 H 4.439710 8.714473 12.666757 7.041167 8.080145 46 H 4.897774 7.386159 10.110484 3.881194 5.889386 47 H 6.780733 10.858194 14.517651 8.492899 9.729334 48 H 7.108158 9.844280 12.366004 6.147188 8.023675 6 7 8 9 10 6 N 0.000000 7 N 5.129794 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612382 10.695603 12.765205 0.000000 10 C 3.202957 2.981009 4.423999 10.333072 0.000000 11 C 2.491290 4.471488 5.864493 10.045718 1.558402 12 C 3.549757 2.430094 3.603318 10.350734 1.548989 13 C 4.651892 3.361874 4.203079 11.779285 1.536036 14 C 3.034391 5.406960 6.926062 10.127382 2.553754 15 C 1.297330 4.929588 6.487172 8.869376 2.546891 16 C 5.509286 4.204501 4.387975 12.884811 2.574380 17 C 5.475412 3.645481 4.511209 12.166802 2.548320 18 C 1.379249 6.026467 7.801371 6.864871 4.410781 19 C 6.842164 5.098888 4.858600 14.183295 3.864265 20 C 6.814937 4.635710 4.969181 13.523117 3.842575 21 C 6.047928 2.199929 1.323503 12.298019 3.533845 22 C 2.314101 6.502048 7.984024 7.766370 4.791468 23 C 7.380461 5.253574 5.111388 14.448949 4.328487 24 C 2.458086 6.737552 8.667988 5.389378 5.515262 25 C 6.440134 1.321899 1.355336 11.800316 4.085013 26 C 3.735951 7.973058 9.819382 4.831777 6.818198 27 C 2.840966 6.460149 8.564274 4.832479 5.545668 28 C 4.873691 8.819340 10.745439 3.509287 7.911219 29 C 4.223581 7.473512 9.607385 3.509909 6.839720 30 C 5.069439 8.597574 10.649689 2.595193 7.921450 31 C 6.470617 9.728325 11.796081 1.159968 9.242871 32 H 3.327891 4.961268 5.978551 10.939912 2.140847 33 H 2.962019 2.720159 4.199039 9.364997 2.164532 34 H 3.988894 3.304958 3.917119 10.994507 2.197698 35 H 2.807888 5.334173 7.110242 9.346151 2.829648 36 H 4.068380 5.512150 6.830554 11.090801 2.771194 37 H 3.275123 6.411628 7.883624 10.194388 3.500348 38 H 3.768750 1.993186 4.083149 9.650533 1.934901 39 H 5.246340 3.541907 4.828578 11.462968 2.713066 40 H 7.577761 5.921296 5.385469 15.026316 4.725859 41 H 7.554435 5.219731 5.571438 13.929295 4.711314 42 H 6.373568 3.227732 2.152702 12.893943 3.924774 43 H 3.356631 7.350136 8.731325 7.731064 5.807649 44 H 7.161652 2.101098 2.150310 11.999208 4.923989 45 H 4.090995 8.429994 10.129681 5.633763 7.125680 46 H 2.471788 5.645093 7.815770 5.650269 4.742717 47 H 5.836447 9.800433 11.667049 3.491821 8.899246 48 H 4.855994 7.557816 9.746036 3.492575 7.152566 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900027 3.870701 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839510 4.492045 17 C 3.566389 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410185 5.889775 4.293179 2.217647 19 C 4.448056 4.387813 2.448925 4.862406 5.831681 20 C 4.744006 4.798512 2.438489 4.688915 6.168097 21 C 4.829584 2.528448 3.456224 6.032827 5.413412 22 C 3.915480 4.550161 6.181602 4.770555 2.436343 23 C 5.075360 5.073685 2.792551 5.194215 6.529096 24 C 4.940782 5.521565 7.020506 5.352441 3.585841 25 C 5.612394 3.475025 4.082594 6.531208 6.171634 26 C 6.159976 6.701179 8.326038 6.588371 4.722531 27 C 5.225220 5.707743 7.007953 5.441407 4.126026 28 C 7.353709 7.814502 9.423599 7.673777 5.972424 29 C 6.586581 6.977921 8.276325 6.709253 5.510735 30 C 7.537884 7.935821 9.402851 7.727186 6.302620 31 C 8.918588 9.259348 10.704534 9.041180 7.719751 32 H 1.093397 2.820925 2.634699 2.149549 2.110313 33 H 2.842380 1.091654 3.462397 4.183615 2.624183 34 H 2.746184 1.089004 2.863497 4.224628 3.071139 35 H 2.167379 4.190728 3.542105 1.090530 2.755188 36 H 2.171114 4.245630 2.704914 1.092567 3.447440 37 H 2.163717 4.705997 4.018387 1.092479 2.726327 38 H 3.224361 2.424006 2.714045 3.780124 3.754698 39 H 3.753458 3.880689 2.130287 3.631857 4.938103 40 H 5.161224 5.067868 3.424289 5.643462 6.474511 41 H 5.624889 5.706665 3.422489 5.391187 7.023710 42 H 4.987568 2.864246 3.752460 6.271979 5.568172 43 H 4.950374 5.420832 7.181152 5.813843 3.495998 44 H 6.467617 4.458131 4.880600 7.254556 7.021235 45 H 6.338678 6.919273 8.607019 6.861755 4.846114 46 H 4.581846 5.060383 6.146636 4.726516 3.725674 47 H 8.289197 8.740402 10.414996 8.629804 6.866145 48 H 7.053630 7.377309 8.512009 7.063651 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510819 4.147667 6.837609 4.230604 4.780762 22 C 6.655097 7.280239 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384980 24 C 7.899970 7.769316 1.475714 9.253530 9.142171 25 C 4.683044 4.173647 7.310917 5.294673 4.836396 26 C 9.123618 9.133868 2.510061 10.488922 10.501123 27 C 8.072773 7.528449 2.483908 9.379325 8.906632 28 C 10.312719 10.122474 3.780504 11.670739 11.502618 29 C 9.391445 8.693896 3.763538 10.679792 10.060446 30 C 10.434097 9.927454 4.269713 11.758899 11.304750 31 C 11.781772 11.146798 5.704916 13.091565 12.513641 32 H 2.751932 3.850037 4.310123 3.981665 4.820206 33 H 4.138133 4.472479 3.618158 5.461288 5.724493 34 H 2.923813 4.160710 4.696603 4.203036 5.158418 35 H 4.565805 3.833886 4.109534 5.587753 4.990371 36 H 3.377852 3.005265 5.356394 4.164654 3.854494 37 H 4.558894 4.630797 4.321854 5.527165 5.584717 38 H 3.997522 2.873335 4.912435 5.045682 4.187605 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411910 4.634010 7.088793 4.058816 5.147554 43 H 7.572316 8.317320 2.212293 8.917381 9.574535 44 H 5.567533 4.712721 8.037155 6.062605 5.266664 45 H 9.261734 9.535065 2.740362 10.627616 10.875139 46 H 7.295585 6.557480 2.672965 8.559993 7.927324 47 H 11.252218 11.157561 4.654903 12.617884 12.535417 48 H 9.716661 8.764533 4.630725 10.951175 10.098791 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793616 8.843796 0.000000 24 C 7.841109 2.537993 9.782998 0.000000 25 C 2.091132 7.715568 5.337638 8.014506 0.000000 26 C 8.966705 3.031832 11.090274 1.400496 9.217610 27 C 7.909628 3.763455 9.720913 1.400251 7.721169 28 C 9.996812 4.411924 12.188684 2.421671 10.036197 29 C 9.057102 4.946485 10.951185 2.421943 8.676011 30 C 10.038508 5.208142 12.127059 2.794186 9.791584 31 C 11.270320 6.619393 13.398723 4.229411 10.871913 32 H 4.832634 4.221259 4.845958 5.693921 5.970426 33 H 3.239211 3.840997 6.110763 4.615189 3.884415 34 H 2.644660 4.517346 5.147159 5.954832 4.136158 35 H 6.343081 4.880194 5.736293 4.917824 6.513309 36 H 6.020110 5.791845 4.338281 6.412954 6.495580 37 H 6.910561 4.657275 5.956013 5.393517 7.551897 38 H 3.705132 5.655955 5.087989 5.587563 3.185212 39 H 4.597544 7.261057 3.369265 7.389151 4.185263 40 H 4.720476 8.515658 2.161347 9.973185 6.024609 41 H 5.585744 9.420156 2.144185 9.811626 5.311003 42 H 1.080327 6.933977 4.875612 8.211477 3.150494 43 H 7.625576 1.079879 9.813995 2.942751 8.520088 44 H 3.135364 8.552937 5.900878 8.604903 1.080400 45 H 9.182662 2.744865 11.344052 2.162148 9.658340 46 H 7.219881 4.025237 8.806453 2.146489 6.912340 47 H 10.897018 5.075218 13.184307 3.404368 10.998761 48 H 9.324386 5.884772 11.092360 3.404938 8.705286 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073795 7.527300 8.390853 33 H 5.755547 4.825346 6.829785 6.063735 6.962637 34 H 7.021064 6.359764 8.228101 7.669705 8.514550 35 H 6.211733 4.761094 7.162932 5.941626 7.047805 36 H 7.669638 6.422077 8.738486 7.660671 8.735799 37 H 6.492798 5.654255 7.607130 6.900895 7.786347 38 H 6.947031 5.176098 7.788334 6.252161 7.487596 39 H 8.782179 6.970312 9.663044 8.043106 9.335715 40 H 11.150578 10.206536 12.381122 11.534253 12.557961 41 H 11.193360 9.448705 12.122121 10.523918 11.818887 42 H 9.268751 8.446071 10.381095 9.651205 10.555535 43 H 2.929752 4.299349 4.258229 5.300101 5.283163 44 H 9.811722 8.161051 10.523010 8.996752 10.151528 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276908 3.312133 0.000000 34 H 9.878787 2.593867 1.778320 0.000000 35 H 8.297156 3.058463 4.282387 4.730453 0.000000 36 H 10.023452 2.492836 4.743553 4.531052 1.775912 37 H 9.105264 2.474575 4.897815 4.856649 1.774434 38 H 8.654461 4.034882 2.571806 3.478962 3.480632 39 H 10.486103 4.305559 4.508527 4.617704 3.518798 40 H 13.917333 4.512082 6.141395 4.678341 6.463630 41 H 12.964236 5.796003 6.571736 6.158346 5.545972 42 H 11.835615 4.756167 3.632461 2.540782 6.741888 43 H 6.623132 5.156664 4.671500 5.291631 5.938294 44 H 11.136647 6.907496 4.774630 5.187816 7.120296 45 H 4.583693 6.828595 6.010751 7.074237 6.644171 46 H 4.597578 5.588907 4.280128 5.824721 3.959172 47 H 2.675653 8.947840 7.744577 9.086266 8.163121 48 H 2.675797 8.059327 6.514322 8.172746 6.186822 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815207 0.000000 39 H 3.149874 4.689407 2.394786 0.000000 40 H 4.973087 6.181369 6.023022 4.948314 0.000000 41 H 4.518758 6.285518 4.734767 2.494156 4.297952 42 H 6.246243 7.042841 4.522379 5.255247 4.317001 43 H 6.830491 5.623945 6.644441 8.318932 9.355293 44 H 7.183236 8.308084 3.709125 4.560078 6.823418 45 H 7.949814 6.655637 7.499275 9.293990 11.201520 46 H 5.630141 5.099339 4.217384 5.943333 9.439497 47 H 9.706596 8.493269 8.834681 10.723936 13.291023 48 H 7.930848 7.348435 6.307356 8.008315 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463365 7.604946 0.000000 44 H 5.541761 4.166382 9.360440 0.000000 45 H 11.636932 9.362774 2.295601 10.334162 0.000000 46 H 8.425466 7.825565 4.765770 7.322201 4.294798 47 H 13.175193 11.234710 4.715169 11.495797 2.455000 48 H 10.459452 10.012103 6.316032 8.902799 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627304 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 3103.0278081381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856880327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2046. 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 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000571 -0.000003464 -0.000002280 2 9 0.000000412 -0.000002266 -0.000000487 3 9 -0.000000320 0.000001937 0.000000425 4 8 -0.000000181 0.000001832 0.000000618 5 7 -0.000000139 -0.000000973 0.000002815 6 7 0.000000164 -0.000000396 -0.000001614 7 7 0.000000176 0.000000629 0.000003914 8 7 0.000000045 -0.000000789 0.000005613 9 7 -0.000000232 0.000001888 -0.000000557 10 6 -0.000000014 0.000000170 0.000000158 11 6 0.000000003 -0.000000389 -0.000001741 12 6 0.000000388 -0.000001224 0.000001542 13 6 -0.000000077 0.000000774 0.000000217 14 6 -0.000000224 0.000001075 -0.000002994 15 6 0.000000102 -0.000001254 -0.000001687 16 6 -0.000000004 -0.000000465 0.000000137 17 6 -0.000000390 0.000002214 0.000000474 18 6 0.000000232 -0.000001537 -0.000001745 19 6 0.000000045 -0.000000202 -0.000000015 20 6 -0.000000510 0.000002791 0.000000661 21 6 0.000000492 -0.000001507 0.000004358 22 6 0.000000451 -0.000002979 -0.000002033 23 6 -0.000000220 0.000001518 0.000000309 24 6 0.000000097 -0.000000775 -0.000001442 25 6 0.000000194 0.000000335 0.000005384 26 6 0.000000244 -0.000001760 -0.000001948 27 6 -0.000000184 0.000000936 -0.000000745 28 6 0.000000149 -0.000000965 -0.000001703 29 6 -0.000000130 0.000001512 -0.000000526 30 6 -0.000000067 0.000000648 -0.000001096 31 6 -0.000000477 0.000001254 -0.000000583 32 1 0.000000143 -0.000001348 -0.000002124 33 1 0.000000241 -0.000001398 0.000001634 34 1 0.000000405 -0.000002559 0.000001002 35 1 -0.000000410 0.000002099 -0.000002606 36 1 -0.000000362 0.000001721 -0.000002974 37 1 -0.000000234 0.000000678 -0.000004294 38 1 -0.000000293 0.000001758 0.000001765 39 1 -0.000000569 0.000003315 0.000000782 40 1 0.000000196 -0.000001166 -0.000000222 41 1 -0.000000685 0.000004114 0.000000906 42 1 0.000000511 -0.000002798 0.000003599 43 1 0.000000652 -0.000004235 -0.000002249 44 1 -0.000000131 0.000001591 0.000006341 45 1 0.000000459 -0.000002922 -0.000002526 46 1 -0.000000281 0.000001553 -0.000000450 47 1 0.000000251 -0.000001739 -0.000002034 48 1 -0.000000487 0.000002769 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001754 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 0.000000080 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.22D-10 DEPred=-4.47D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.39305092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 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1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 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-0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000028 0.000004 NO Predicted change in Energy=-2.327930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702632 2.596024 2 9 0 -3.549735 -0.996935 1.767325 3 9 0 -6.992069 -0.956242 -1.398029 4 8 0 -0.814857 0.235607 -1.266427 5 7 0 -2.117998 2.018922 0.700415 6 7 0 1.555447 -1.053176 0.250007 7 7 0 -1.848173 2.725557 -0.421927 8 7 0 -3.657565 3.572033 0.623989 9 7 0 8.632069 0.992249 -1.669892 10 6 0 -1.513918 -0.222733 -0.135140 11 6 0 -0.878888 -1.581457 0.288209 12 6 0 -1.366037 0.817229 1.003269 13 6 0 -2.998720 -0.432970 -0.467663 14 6 0 -0.818771 -2.562049 -0.887491 15 6 0 0.489169 -1.409251 0.897562 16 6 0 -3.943086 -0.804525 0.487830 17 6 0 -3.470895 -0.248755 -1.767165 18 6 0 2.658564 -0.984792 1.075105 19 6 0 -5.286271 -0.986593 0.208981 20 6 0 -4.810133 -0.420899 -2.100105 21 6 0 -3.202417 2.529629 1.300666 22 6 0 2.416981 -1.301273 2.383377 23 6 0 -5.695604 -0.786906 -1.100031 24 6 0 3.953521 -0.574081 0.498795 25 6 0 -2.798471 3.644442 -0.421790 26 6 0 5.151762 -0.726313 1.207620 27 6 0 3.989671 -0.017020 -0.785370 28 6 0 6.357025 -0.323107 0.655857 29 6 0 5.189576 0.387685 -1.348632 30 6 0 6.378887 0.237062 -0.626871 31 6 0 7.624970 0.654443 -1.203882 32 1 0 -1.530682 -1.998294 1.060821 33 1 0 -0.311720 1.081041 1.105866 34 1 0 -1.733448 0.429165 1.952134 35 1 0 -0.159701 -2.178708 -1.667192 36 1 0 -1.814755 -2.714478 -1.309963 37 1 0 -0.436471 -3.527457 -0.547866 38 1 0 -1.011849 1.182606 -1.366721 39 1 0 -2.757875 0.030854 -2.532847 40 1 0 -5.983271 -1.271830 0.986477 41 1 0 -5.164114 -0.275467 -3.113356 42 1 0 -3.611545 2.120408 2.212949 43 1 0 3.101841 -1.308145 3.218277 44 1 0 -2.866373 4.390504 -1.200279 45 1 0 5.152426 -1.174134 2.195099 46 1 0 3.063253 0.096672 -1.335580 47 1 0 7.280164 -0.445744 1.210619 48 1 0 5.209127 0.820674 -2.342282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600383 4.266424 6.292517 0.000000 5 N 5.073546 3.504791 6.083719 2.957508 0.000000 6 N 2.560130 5.326190 8.705483 3.094976 4.809870 7 N 5.960938 4.641668 6.400631 2.825026 1.353436 8 N 7.158804 4.711085 5.976014 4.773510 2.188210 9 N 9.348244 12.812793 15.747514 9.485763 11.056054 10 C 3.851193 2.891939 5.669485 1.406618 2.467403 11 C 2.834612 3.108516 6.372226 2.392220 3.829886 12 C 3.662987 2.939985 6.368961 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855144 14 C 3.920977 4.117741 6.399131 2.823205 5.019435 15 C 1.745161 4.152016 7.838614 3.014779 4.311444 16 C 5.233940 1.352351 3.588283 3.734316 3.368678 17 C 6.250862 3.613670 3.610466 2.745885 3.614089 18 C 2.534430 6.246782 9.962525 4.363118 5.654929 19 C 6.542093 2.333260 2.343746 4.864581 4.394608 20 C 7.399413 4.108215 2.353794 4.133794 4.587290 21 C 5.942304 3.574221 5.813408 4.189623 1.340555 22 C 1.715644 6.006151 10.146344 5.111541 5.867034 23 C 7.497145 3.587561 1.341007 4.989480 4.890147 24 C 3.981741 7.621471 11.115301 5.148692 6.605123 25 C 7.097838 5.186425 6.301238 4.033397 2.089188 26 C 4.705954 8.723677 12.422354 6.530447 7.787359 27 C 4.968842 8.019921 11.038845 4.835155 6.607287 28 C 6.079921 9.991662 13.521007 7.446021 8.792787 29 C 6.287150 9.380934 12.255654 6.006921 7.762742 30 C 6.759634 10.287491 13.446231 7.222118 8.782583 31 C 8.190716 11.680289 14.706795 8.450445 10.020657 32 H 2.775463 2.361873 6.079356 3.304362 4.075887 33 H 3.335187 3.903877 7.419371 2.568205 2.075246 34 H 3.345023 2.316639 6.387178 3.352672 2.059613 35 H 4.387734 4.968382 6.946087 2.533528 5.201979 36 H 4.787806 3.928079 5.468430 3.115236 5.151567 37 H 3.827753 4.632068 7.092939 3.849696 5.928579 38 H 5.213104 4.584050 6.351274 0.972456 2.489185 39 H 6.457842 4.491645 4.493391 2.328318 3.849135 40 H 6.948553 2.570484 2.608283 5.836133 5.084409 41 H 8.352199 5.191126 2.597541 4.752724 5.393320 42 H 5.821952 3.149640 5.825194 4.845616 2.128084 43 H 2.452566 6.815099 11.105005 6.151119 6.682493 44 H 8.044087 6.188551 6.756342 4.634248 3.130033 45 H 4.439710 8.714471 12.666760 7.041165 8.080145 46 H 4.897776 7.386176 10.110490 3.881213 5.889454 47 H 6.780733 10.858197 14.517654 8.492901 9.729354 48 H 7.108160 9.844299 12.366010 6.147206 8.023749 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979106 2.254853 0.000000 9 N 7.612381 10.695665 12.765276 0.000000 10 C 3.202964 2.981004 4.423997 10.333088 0.000000 11 C 2.491290 4.471484 5.864491 10.045717 1.558402 12 C 3.549773 2.430093 3.603318 10.350775 1.548989 13 C 4.651896 3.361865 4.203074 11.779297 1.536036 14 C 3.034387 5.406958 6.926058 10.127366 2.553754 15 C 1.297330 4.929590 6.487175 8.869376 2.546892 16 C 5.509288 4.204497 4.387975 12.884824 2.574380 17 C 5.475417 3.645466 4.511196 12.166810 2.548321 18 C 1.379250 6.026481 7.801387 6.864872 4.410786 19 C 6.842165 5.098884 4.858599 14.183306 3.864265 20 C 6.814940 4.635695 4.969166 13.523123 3.842576 21 C 6.047945 2.199929 1.323503 12.298081 3.533845 22 C 2.314101 6.502048 7.984026 7.766372 4.791466 23 C 7.380463 5.253564 5.111379 14.448956 4.328487 24 C 2.458086 6.737580 8.668019 5.389379 5.515270 25 C 6.440150 1.321899 1.355337 11.800387 4.085008 26 C 3.735953 7.973075 9.819401 4.831777 6.818203 27 C 2.840963 6.460205 8.564334 4.832479 5.545685 28 C 4.873692 8.819368 10.745471 3.509286 7.911226 29 C 4.223579 7.473577 9.607456 3.509909 6.839738 30 C 5.069438 8.597624 10.649744 2.595193 7.921464 31 C 6.470616 9.728382 11.796145 1.159968 9.242885 32 H 3.327891 4.961261 5.978545 10.939910 2.140846 33 H 2.962042 2.720160 4.199038 9.365045 2.164533 34 H 3.988910 3.304957 3.917119 10.994547 2.197698 35 H 2.807882 5.334177 7.110245 9.346133 2.829651 36 H 4.068377 5.512141 6.830545 11.090784 2.771192 37 H 3.275119 6.411626 7.883619 10.194366 3.500348 38 H 3.768758 1.993182 4.083149 9.650559 1.934902 39 H 5.246346 3.541887 4.828562 11.462975 2.713068 40 H 7.577761 5.921295 5.385473 15.026327 4.725859 41 H 7.554439 5.219713 5.571418 13.929299 4.711315 42 H 6.373585 3.227732 2.152703 12.894001 3.924776 43 H 3.356631 7.350135 8.731325 7.731069 5.807647 44 H 7.161667 2.101098 2.150310 11.999285 4.923983 45 H 4.090999 8.429994 10.129681 5.633762 7.125681 46 H 2.471784 5.645166 7.815845 5.650269 4.742739 47 H 5.836449 9.800454 11.667073 3.491821 8.899252 48 H 4.855991 7.557898 9.746125 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167456 3.088195 1.393861 3.839498 4.492044 17 C 3.566392 3.638963 1.394844 3.627522 4.912192 18 C 3.672707 4.410199 5.889779 4.293177 2.217647 19 C 4.448051 4.387813 2.448925 4.862394 5.831680 20 C 4.744009 4.798509 2.438489 4.688916 6.168099 21 C 4.829583 2.528447 3.456222 6.032825 5.413416 22 C 3.915481 4.550162 6.181601 4.770558 2.436343 23 C 5.075359 5.073684 2.792551 5.194209 6.529097 24 C 4.940782 5.521588 7.020513 5.352436 3.585841 25 C 5.612389 3.475024 4.082584 6.531203 6.171635 26 C 6.159978 6.701193 8.326042 6.588374 4.722532 27 C 5.225218 5.707786 7.007964 5.441389 4.126025 28 C 7.353710 7.814522 9.423605 7.673775 5.972426 29 C 6.586580 6.977966 8.276338 6.709233 5.510734 30 C 7.537884 7.935856 9.402861 7.727174 6.302620 31 C 8.918587 9.259386 10.704544 9.041166 7.719751 32 H 1.093397 2.820920 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462396 4.183620 2.624190 34 H 2.746183 1.089004 2.863496 4.224626 3.071144 35 H 2.167379 4.190734 3.542104 1.090530 2.755187 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726328 38 H 3.224363 2.424006 2.714046 3.780129 3.754698 39 H 3.753465 3.880686 2.130288 3.631869 4.938108 40 H 5.161218 5.067869 3.424289 5.643446 6.474509 41 H 5.624893 5.706661 3.422490 5.391192 7.023713 42 H 4.987568 2.864246 3.752463 6.271979 5.568177 43 H 4.950374 5.420831 7.181151 5.813845 3.495997 44 H 6.467612 4.458130 4.880588 7.254550 7.021236 45 H 6.338682 6.919274 8.607021 6.861768 4.846117 46 H 4.581843 5.060437 6.146650 4.726488 3.725672 47 H 8.289199 8.740417 10.415001 8.629806 6.866146 48 H 7.053626 7.377364 8.512024 7.063623 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796360 0.000000 19 C 1.383854 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135193 2.424581 0.000000 21 C 3.510823 4.147661 6.837625 4.230607 4.780754 22 C 6.655097 7.280239 1.367515 8.010438 8.550313 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899976 7.769321 1.475714 9.253535 9.142175 25 C 4.683040 4.173628 7.310932 5.294667 4.836375 26 C 9.123622 9.133872 2.510062 10.488925 10.501127 27 C 8.072784 7.528457 2.483908 9.379334 8.906638 28 C 10.312725 10.122479 3.780505 11.670744 11.502622 29 C 9.391458 8.693905 3.763538 10.679802 10.060453 30 C 10.434108 9.927462 4.269714 11.758907 11.304756 31 C 11.781783 11.146805 5.704916 13.091575 12.513647 32 H 2.751926 3.850042 4.310123 3.981661 4.820211 33 H 4.138134 4.472477 3.618176 5.461288 5.724490 34 H 2.923813 4.160708 4.696618 4.203035 5.158415 35 H 4.565797 3.833891 4.109530 5.587744 4.990373 36 H 3.377836 3.005266 5.356392 4.164637 3.854493 37 H 4.558878 4.630799 4.321854 5.527148 5.584717 38 H 3.997525 2.873335 4.912439 5.045686 4.187606 39 H 3.350683 1.082981 6.586856 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411919 4.634008 7.088809 4.058824 5.147552 43 H 7.572316 8.317319 2.212293 8.917381 9.574535 44 H 5.567527 4.712698 8.037170 6.062597 5.266639 45 H 9.261734 9.535068 2.740363 10.627617 10.875142 46 H 7.295599 6.557489 2.672965 8.560004 7.927331 47 H 11.252222 11.157565 4.654904 12.617887 12.535421 48 H 9.716677 8.764543 4.630725 10.951188 10.098798 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793613 8.843796 0.000000 24 C 7.841138 2.537993 9.783002 0.000000 25 C 2.091132 7.715569 5.337624 8.014537 0.000000 26 C 8.966722 3.031832 11.090278 1.400496 9.217629 27 C 7.909684 3.763458 9.720920 1.400251 7.721229 28 C 9.996840 4.411925 12.188688 2.421671 10.036229 29 C 9.057165 4.946488 10.951192 2.421943 8.676083 30 C 10.038558 5.208144 12.127066 2.794186 9.791640 31 C 11.270376 6.619395 13.398730 4.229411 10.871977 32 H 4.832630 4.221260 4.845959 5.693921 5.970419 33 H 3.239209 3.840998 6.110761 4.615219 3.884416 34 H 2.644660 4.517350 5.147156 5.954856 4.136157 35 H 6.343086 4.880194 5.736289 4.917816 6.513311 36 H 6.020103 5.791847 4.338271 6.412948 6.495569 37 H 6.910558 4.657282 5.956004 5.393511 7.551892 38 H 3.705134 5.655949 5.087992 5.587574 3.185209 39 H 4.597534 7.261058 3.369265 7.389156 4.185240 40 H 4.720483 8.515658 2.161347 9.973190 6.024608 41 H 5.585733 9.420157 2.144185 9.811629 5.310978 42 H 1.080328 6.933979 4.875614 8.211505 3.150495 43 H 7.625576 1.079879 9.813995 2.942753 8.520088 44 H 3.135364 8.552938 5.900861 8.604934 1.080400 45 H 9.182661 2.744863 11.344055 2.162149 9.658341 46 H 7.219950 4.025240 8.806461 2.146489 6.912416 47 H 10.897039 5.075218 13.184310 3.404368 10.998785 48 H 9.324465 5.884775 11.092369 3.404938 8.705377 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804009 6.148835 8.073795 7.527299 8.390852 33 H 5.755564 4.825400 6.829810 6.063791 6.962679 34 H 7.021078 6.359804 8.228123 7.669748 8.514585 35 H 6.211733 4.761071 7.162928 5.941601 7.047790 36 H 7.669640 6.422059 8.738484 7.660651 8.735787 37 H 6.492803 5.654230 7.607129 6.900868 7.786332 38 H 6.947035 5.176125 7.788344 6.252191 7.487617 39 H 8.782184 6.970320 9.663050 8.043114 9.335722 40 H 11.150580 10.206545 12.381127 11.534264 12.557970 41 H 11.193364 9.448709 12.122124 10.523922 11.818891 42 H 9.268767 8.446124 10.381122 9.651265 10.555581 43 H 2.929752 4.299354 4.258230 5.300107 5.283168 44 H 9.811742 8.161113 10.523043 8.996826 10.151587 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276954 3.312130 0.000000 34 H 9.878825 2.593860 1.778320 0.000000 35 H 8.297138 3.058462 4.282397 4.730455 0.000000 36 H 10.023437 2.492836 4.743554 4.531046 1.775913 37 H 9.105245 2.474573 4.897821 4.856646 1.774434 38 H 8.654485 4.034882 2.571805 3.478963 3.480642 39 H 10.486109 4.305566 4.508525 4.617701 3.518812 40 H 13.917343 4.512076 6.141396 4.678341 6.463618 41 H 12.964240 5.796009 6.571733 6.158342 5.545978 42 H 11.835669 4.756164 3.632459 2.540782 6.741893 43 H 6.623137 5.156664 4.671498 5.291633 5.938294 44 H 11.136716 6.907488 4.774630 5.187816 7.120297 45 H 4.583693 6.828598 6.010752 7.074239 6.644182 46 H 4.597577 5.588905 4.280196 5.824770 3.959136 47 H 2.675653 8.947841 7.744595 9.086281 8.163121 48 H 2.675796 8.059324 6.514389 8.172798 6.186788 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815213 0.000000 39 H 3.149885 4.689418 2.394784 0.000000 40 H 4.973067 6.181346 6.023026 4.948314 0.000000 41 H 4.518762 6.285522 4.734767 2.494155 4.297952 42 H 6.246238 7.042838 4.522381 5.255242 4.317013 43 H 6.830493 5.623952 6.644433 8.318932 9.355293 44 H 7.183223 8.308078 3.709120 4.560050 6.823414 45 H 7.949825 6.655656 7.499271 9.293995 11.201520 46 H 5.630114 5.099302 4.217425 5.943342 9.439509 47 H 9.706597 8.493273 8.834686 10.723941 13.291026 48 H 7.930819 7.348398 6.307396 8.008324 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043196 0.000000 43 H 10.463366 7.604946 0.000000 44 H 5.541729 4.166383 9.360439 0.000000 45 H 11.636937 9.362773 2.295595 10.334163 0.000000 46 H 8.425470 7.825630 4.765776 7.322278 4.294798 47 H 13.175197 11.234728 4.715169 11.495823 2.454999 48 H 10.459456 10.012177 6.316039 8.902896 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627301 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 3103.0272759678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851558635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3341 2933. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000471 -0.000003286 -0.000002179 2 9 0.000000298 -0.000002152 -0.000000297 3 9 -0.000000290 0.000001950 0.000000433 4 8 -0.000000292 0.000001335 0.000000691 5 7 0.000000370 -0.000001006 0.000003017 6 7 0.000000010 -0.000000455 -0.000001522 7 7 -0.000000504 0.000000292 0.000004401 8 7 0.000000097 -0.000000607 0.000005292 9 7 -0.000000594 0.000001943 -0.000000387 10 6 0.000000003 0.000000200 0.000000155 11 6 0.000000008 -0.000000431 -0.000001764 12 6 0.000000263 -0.000001024 0.000001529 13 6 -0.000000199 0.000000583 0.000000036 14 6 -0.000000230 0.000001110 -0.000003051 15 6 0.000000211 -0.000001144 -0.000001884 16 6 0.000000137 -0.000000539 -0.000000237 17 6 -0.000000249 0.000002320 0.000000799 18 6 0.000000108 -0.000001369 -0.000001714 19 6 0.000000167 -0.000000081 0.000000161 20 6 -0.000000411 0.000002725 0.000000582 21 6 0.000000767 -0.000001731 0.000003969 22 6 0.000000604 -0.000003341 -0.000002135 23 6 -0.000000384 0.000001564 0.000000317 24 6 0.000000142 -0.000000754 -0.000001490 25 6 0.000000167 0.000000929 0.000005416 26 6 0.000000256 -0.000001846 -0.000002015 27 6 -0.000000192 0.000000991 -0.000000828 28 6 0.000000074 -0.000001211 -0.000001432 29 6 -0.000000644 0.000001627 -0.000000545 30 6 -0.000000315 0.000000618 -0.000000877 31 6 0.000000467 0.000001391 -0.000000999 32 1 0.000000224 -0.000001318 -0.000002108 33 1 0.000000286 -0.000001497 0.000001650 34 1 0.000000435 -0.000002481 0.000000974 35 1 -0.000000391 0.000002115 -0.000002670 36 1 -0.000000315 0.000001692 -0.000002967 37 1 -0.000000197 0.000000677 -0.000004332 38 1 -0.000000406 0.000001716 0.000001848 39 1 -0.000000497 0.000003228 0.000000716 40 1 0.000000149 -0.000001105 -0.000000196 41 1 -0.000000695 0.000004058 0.000000849 42 1 0.000000487 -0.000002779 0.000003660 43 1 0.000000719 -0.000004244 -0.000002262 44 1 -0.000000178 0.000001613 0.000006389 45 1 0.000000460 -0.000003089 -0.000002528 46 1 -0.000000248 0.000001647 -0.000000397 47 1 0.000000321 -0.000001814 -0.000002064 48 1 -0.000000473 0.000002978 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000157 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= 4.64D-11 DEPred=-2.33D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.81386320D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826023D-03 Quartic linear search produced a step of -0.79908. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 -0.00000 0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 0.00000 0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 A41 2.15862 0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 -0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 -0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 -0.00000 0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00001 -0.00001 -2.84255 D6 -0.75684 0.00000 -0.00000 -0.00001 -0.00001 -0.75685 D7 1.35651 -0.00000 0.00000 -0.00001 -0.00001 1.35651 D8 3.03735 0.00000 0.00000 0.00000 0.00001 3.03735 D9 0.00992 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.888942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702653 2.596020 2 9 0 -3.549734 -0.996901 1.767336 3 9 0 -6.992076 -0.956230 -1.398008 4 8 0 -0.814859 0.235585 -1.266442 5 7 0 -2.117977 2.018919 0.700399 6 7 0 1.555442 -1.053187 0.250005 7 7 0 -1.848156 2.725549 -0.421948 8 7 0 -3.657531 3.572045 0.623980 9 7 0 8.632053 0.992301 -1.669870 10 6 0 -1.513917 -0.222744 -0.135148 11 6 0 -0.878893 -1.581469 0.288206 12 6 0 -1.366022 0.817224 1.003254 13 6 0 -2.998721 -0.432974 -0.467662 14 6 0 -0.818777 -2.562065 -0.887491 15 6 0 0.489165 -1.409267 0.897559 16 6 0 -3.943088 -0.804507 0.487840 17 6 0 -3.470898 -0.248777 -1.767166 18 6 0 2.658558 -0.984804 1.075104 19 6 0 -5.286275 -0.986568 0.208997 20 6 0 -4.810138 -0.420916 -2.100099 21 6 0 -3.202387 2.529638 1.300657 22 6 0 2.416977 -1.301291 2.383374 23 6 0 -5.695609 -0.786899 -1.100016 24 6 0 3.953513 -0.574081 0.498797 25 6 0 -2.798445 3.644443 -0.421805 26 6 0 5.151758 -0.726338 1.207612 27 6 0 3.989658 -0.016985 -0.785353 28 6 0 6.357019 -0.323119 0.655853 29 6 0 5.189561 0.387733 -1.348609 30 6 0 6.378875 0.237087 -0.626859 31 6 0 7.624956 0.654482 -1.203864 32 1 0 -1.530688 -1.998301 1.060819 33 1 0 -0.311703 1.081030 1.105843 34 1 0 -1.733430 0.429168 1.952123 35 1 0 -0.159709 -2.178728 -1.667194 36 1 0 -1.814763 -2.714496 -1.309961 37 1 0 -0.436479 -3.527473 -0.547863 38 1 0 -1.011851 1.182582 -1.366744 39 1 0 -2.757878 0.030814 -2.532855 40 1 0 -5.983275 -1.271787 0.986500 41 1 0 -5.164122 -0.275499 -3.113352 42 1 0 -3.611511 2.120424 2.212944 43 1 0 3.101837 -1.308163 3.218274 44 1 0 -2.866346 4.390503 -1.200296 45 1 0 5.152426 -1.174189 2.195076 46 1 0 3.063237 0.096725 -1.335554 47 1 0 7.280161 -0.445774 1.210607 48 1 0 5.209107 0.820749 -2.342247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754636 4.676621 0.000000 4 O 4.600392 4.266424 6.292515 0.000000 5 N 5.073551 3.504776 6.083722 2.957509 0.000000 6 N 2.560130 5.326189 8.705482 3.094975 4.809854 7 N 5.960947 4.641656 6.400634 2.825030 1.353436 8 N 7.158806 4.711067 5.976027 4.773515 2.188210 9 N 9.348243 12.812777 15.747511 9.485753 11.056005 10 C 3.851196 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372226 2.392220 3.829887 12 C 3.662992 2.939978 6.368963 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419560 2.855146 14 C 3.920974 4.117763 6.399137 2.823201 5.019436 15 C 1.745161 4.152019 7.838612 3.014783 4.311441 16 C 5.233940 1.352351 3.588283 3.734315 3.368671 17 C 6.250859 3.613670 3.610466 2.745883 3.614100 18 C 2.534430 6.246777 9.962522 4.363119 5.654913 19 C 6.542091 2.333259 2.343746 4.864579 4.394603 20 C 7.399409 4.108216 2.353794 4.133792 4.587300 21 C 5.942305 3.574202 5.813417 4.189626 1.340555 22 C 1.715644 6.006147 10.146340 5.111547 5.867027 23 C 7.497141 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621463 11.115298 5.148689 6.605096 25 C 7.097845 5.186411 6.301247 4.033403 2.089188 26 C 4.705954 8.723672 12.422351 6.530448 7.787345 27 C 4.968841 8.019906 11.038842 4.835145 6.607236 28 C 6.079921 9.991654 13.521003 7.446020 8.792763 29 C 6.287148 9.380917 12.255650 6.006910 7.762687 30 C 6.759633 10.287477 13.446227 7.222111 8.782542 31 C 8.190715 11.680275 14.706792 8.450437 10.020612 32 H 2.775463 2.361888 6.079351 3.304361 4.075889 33 H 3.335197 3.903872 7.419373 2.568206 2.075247 34 H 3.345023 2.316631 6.387180 3.352672 2.059612 35 H 4.387733 4.968399 6.946093 2.533521 5.201976 36 H 4.787803 3.928106 5.468439 3.115232 5.151573 37 H 3.827747 4.632095 7.092947 3.849692 5.928580 38 H 5.213116 4.584044 6.351267 0.972456 2.489187 39 H 6.457839 4.491645 4.493392 2.328316 3.849151 40 H 6.948551 2.570484 2.608283 5.836132 5.084400 41 H 8.352194 5.191126 2.597541 4.752722 5.393333 42 H 5.821949 3.149619 5.825204 4.845618 2.128084 43 H 2.452566 6.815094 11.105000 6.151126 6.682487 44 H 8.044095 6.188537 6.756353 4.634255 3.130033 45 H 4.439710 8.714470 12.666756 7.041169 8.080146 46 H 4.897774 7.386158 10.110486 3.881196 5.889390 47 H 6.780734 10.858191 14.517651 8.492901 9.729338 48 H 7.108158 9.844280 12.366007 6.147190 8.023682 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979091 2.254852 0.000000 9 N 7.612382 10.695617 12.765214 0.000000 10 C 3.202958 2.981007 4.424001 10.333073 0.000000 11 C 2.491290 4.471487 5.864493 10.045717 1.558402 12 C 3.549757 2.430094 3.603318 10.350736 1.548989 13 C 4.651893 3.361868 4.203081 11.779287 1.536036 14 C 3.034391 5.406960 6.926065 10.127380 2.553754 15 C 1.297330 4.929591 6.487172 8.869376 2.546891 16 C 5.509286 4.204491 4.387970 12.884812 2.574380 17 C 5.475413 3.645479 4.511218 12.166805 2.548321 18 C 1.379249 6.026470 7.801369 6.864871 4.410781 19 C 6.842164 5.098878 4.858596 14.183296 3.864265 20 C 6.814937 4.635706 4.969189 13.523120 3.842575 21 C 6.047928 2.199929 1.323503 12.298024 3.533847 22 C 2.314101 6.502048 7.984016 7.766370 4.791465 23 C 7.380462 5.253567 5.111390 14.448951 4.328487 24 C 2.458086 6.737558 8.667989 5.389378 5.515262 25 C 6.440139 1.321899 1.355336 11.800330 4.085012 26 C 3.735950 7.973065 9.819383 4.831777 6.818198 27 C 2.840966 6.460157 8.564278 4.832479 5.545668 28 C 4.873690 8.819349 10.745442 3.509287 7.911219 29 C 4.223581 7.473523 9.607392 3.509909 6.839721 30 C 5.069438 8.597585 10.649695 2.595193 7.921451 31 C 6.470616 9.728338 11.796089 1.159968 9.242872 32 H 3.327891 4.961264 5.978548 10.939912 2.140846 33 H 2.962021 2.720161 4.199037 9.364999 2.164533 34 H 3.988892 3.304957 3.917117 10.994507 2.197698 35 H 2.807888 5.334175 7.110248 9.346149 2.829649 36 H 4.068380 5.512147 6.830557 11.090799 2.771194 37 H 3.275123 6.411627 7.883625 10.194386 3.500348 38 H 3.768758 1.993186 4.083152 9.650542 1.934901 39 H 5.246341 3.541909 4.828591 11.462972 2.713067 40 H 7.577761 5.921286 5.385463 15.026316 4.725859 41 H 7.554436 5.219729 5.571450 13.929299 4.711314 42 H 6.373566 3.227732 2.152703 12.893943 3.924777 43 H 3.356631 7.350134 8.731314 7.731065 5.807646 44 H 7.161658 2.101098 2.150310 11.999227 4.923988 45 H 4.090994 8.430001 10.129680 5.633763 7.125680 46 H 2.471789 5.645101 7.815775 5.650269 4.742717 47 H 5.836447 9.800443 11.667052 3.491821 8.899247 48 H 4.855994 7.557829 9.746046 3.492574 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393861 3.839513 4.492045 17 C 3.566387 3.638968 1.394844 3.627517 4.912188 18 C 3.672707 4.410183 5.889775 4.293180 2.217647 19 C 4.448055 4.387811 2.448925 4.862408 5.831680 20 C 4.744005 4.798513 2.438489 4.688913 6.168096 21 C 4.829585 2.528447 3.456227 6.032829 5.413411 22 C 3.915481 4.550156 6.181599 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194215 6.529095 24 C 4.940782 5.521564 7.020507 5.352442 3.585841 25 C 5.612393 3.475025 4.082591 6.531209 6.171635 26 C 6.159976 6.701179 8.326038 6.588371 4.722530 27 C 5.225220 5.707743 7.007954 5.441408 4.126026 28 C 7.353709 7.814501 9.423599 7.673777 5.972424 29 C 6.586581 6.977922 8.276327 6.709253 5.510735 30 C 7.537883 7.935821 9.402853 7.727185 6.302620 31 C 8.918588 9.259349 10.704535 9.041179 7.719751 32 H 1.093397 2.820924 2.634696 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624185 34 H 2.746182 1.089004 2.863497 4.224627 3.071136 35 H 2.167379 4.190729 3.542107 1.090530 2.755188 36 H 2.171114 4.245630 2.704915 1.092567 3.447440 37 H 2.163717 4.705997 4.018388 1.092479 2.726327 38 H 3.224363 2.424008 2.714042 3.780125 3.754703 39 H 3.753455 3.880692 2.130287 3.631853 4.938103 40 H 5.161224 5.067866 3.424289 5.643465 6.474510 41 H 5.624886 5.706667 3.422490 5.391184 7.023709 42 H 4.987568 2.864245 3.752467 6.271982 5.568168 43 H 4.950375 5.420826 7.181149 5.813845 3.495998 44 H 6.467617 4.458131 4.880595 7.254557 7.021238 45 H 6.338678 6.919272 8.607018 6.861755 4.846113 46 H 4.581846 5.060383 6.146637 4.726517 3.725674 47 H 8.289197 8.740402 10.414997 8.629803 6.866145 48 H 7.053629 7.377311 8.512011 7.063650 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630167 6.796357 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510817 4.147677 6.837605 4.230604 4.780772 22 C 6.655094 7.280237 1.367515 8.010434 8.550310 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899970 7.769317 1.475714 9.253529 9.142172 25 C 4.683035 4.173650 7.310919 5.294664 4.836396 26 C 9.123617 9.133869 2.510061 10.488921 10.501124 27 C 8.072773 7.528452 2.483908 9.379326 8.906635 28 C 10.312719 10.122475 3.780504 11.670738 11.502619 29 C 9.391446 8.693899 3.763538 10.679793 10.060449 30 C 10.434098 9.927457 4.269713 11.758899 11.304753 31 C 11.781772 11.146801 5.704916 13.091566 12.513645 32 H 2.751930 3.850033 4.310124 3.981662 4.820202 33 H 4.138132 4.472481 3.618157 5.461287 5.724494 34 H 2.923810 4.160711 4.696598 4.203035 5.158419 35 H 4.565809 3.833886 4.109535 5.587756 4.990371 36 H 3.377856 3.005260 5.356395 4.164657 3.854491 37 H 4.558896 4.630793 4.321856 5.527166 5.584714 38 H 3.997519 2.873332 4.912442 5.045678 4.187601 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411913 4.634022 7.088786 4.058821 5.147568 43 H 7.572312 8.317317 2.212293 8.917376 9.574532 44 H 5.567523 4.712721 8.037159 6.062595 5.266662 45 H 9.261732 9.535065 2.740362 10.627614 10.875139 46 H 7.295585 6.557482 2.672965 8.559994 7.927327 47 H 11.252217 11.157563 4.654903 12.617883 12.535419 48 H 9.716662 8.764536 4.630725 10.951177 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793622 8.843793 0.000000 24 C 7.841107 2.537993 9.782999 0.000000 25 C 2.091132 7.715565 5.337633 8.014511 0.000000 26 C 8.966703 3.031833 11.090274 1.400496 9.217616 27 C 7.909629 3.763455 9.720915 1.400251 7.721176 28 C 9.996811 4.411925 12.188684 2.421671 10.036205 29 C 9.057105 4.946486 10.951187 2.421943 8.676022 30 C 10.038510 5.208142 12.127061 2.794186 9.791595 31 C 11.270323 6.619394 13.398725 4.229411 10.871926 32 H 4.832632 4.221260 4.845954 5.693921 5.970423 33 H 3.239209 3.840993 6.110763 4.615189 3.884415 34 H 2.644659 4.517338 5.147159 5.954829 4.136156 35 H 6.343086 4.880196 5.736295 4.917825 6.513313 36 H 6.020113 5.791847 4.338281 6.412954 6.495579 37 H 6.910562 4.657279 5.956012 5.393519 7.551897 38 H 3.705136 5.655959 5.087985 5.587571 3.185214 39 H 4.597556 7.261056 3.369265 7.389153 4.185271 40 H 4.720473 8.515654 2.161347 9.973184 6.024598 41 H 5.585756 9.420155 2.144185 9.811628 5.311007 42 H 1.080328 6.933964 4.875623 8.211471 3.150495 43 H 7.625563 1.079879 9.813991 2.942751 8.520083 44 H 3.135364 8.552936 5.900871 8.604911 1.080400 45 H 9.182658 2.744866 11.344051 2.162148 9.658345 46 H 7.219883 4.025236 8.806455 2.146489 6.912348 47 H 10.897017 5.075219 13.184307 3.404368 10.998770 48 H 9.324392 5.884772 11.092363 3.404938 8.705299 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148837 8.073795 7.527301 8.390853 33 H 5.755548 4.825346 6.829786 6.063736 6.962638 34 H 7.021061 6.359761 8.228099 7.669704 8.514548 35 H 6.211732 4.761094 7.162931 5.941625 7.047804 36 H 7.669638 6.422077 8.738485 7.660670 8.735798 37 H 6.492798 5.654256 7.607130 6.900895 7.786347 38 H 6.947039 5.176106 7.788343 6.252170 7.487605 39 H 8.782181 6.970315 9.663047 8.043110 9.335718 40 H 11.150576 10.206536 12.381121 11.534253 12.557961 41 H 11.193362 9.448709 12.122123 10.523922 11.818891 42 H 9.268745 8.446069 10.381090 9.651205 10.555532 43 H 2.929754 4.299348 4.258230 5.300102 5.283164 44 H 9.811731 8.161061 10.523022 8.996766 10.151542 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276910 3.312134 0.000000 34 H 9.878786 2.593864 1.778320 0.000000 35 H 8.297154 3.058463 4.282389 4.730452 0.000000 36 H 10.023451 2.492836 4.743554 4.531051 1.775913 37 H 9.105263 2.474575 4.897817 4.856647 1.774434 38 H 8.654471 4.034882 2.571810 3.478964 3.480635 39 H 10.486106 4.305554 4.508530 4.617706 3.518796 40 H 13.917333 4.512081 6.141394 4.678339 6.463633 41 H 12.964240 5.795998 6.571739 6.158348 5.545972 42 H 11.835615 4.756166 3.632458 2.540781 6.741893 43 H 6.623133 5.156665 4.671495 5.291622 5.938297 44 H 11.136664 6.907492 4.774630 5.187815 7.120300 45 H 4.583693 6.828595 6.010752 7.074234 6.644171 46 H 4.597578 5.588907 4.280128 5.824719 3.959172 47 H 2.675653 8.947840 7.744578 9.086263 8.163120 48 H 2.675797 8.059327 6.514324 8.172746 6.186821 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815209 0.000000 39 H 3.149867 4.689402 2.394785 0.000000 40 H 4.973091 6.181370 6.023018 4.948314 0.000000 41 H 4.518754 6.285513 4.734764 2.494156 4.297952 42 H 6.246248 7.042842 4.522383 5.255261 4.317004 43 H 6.830493 5.623950 6.644444 8.318931 9.355287 44 H 7.183235 8.308085 3.709126 4.560084 6.823405 45 H 7.949814 6.655638 7.499283 9.293991 11.201518 46 H 5.630141 5.099340 4.217392 5.943336 9.439498 47 H 9.706595 8.493268 8.834689 10.723939 13.291021 48 H 7.930846 7.348435 6.307365 8.008320 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463363 7.604929 0.000000 44 H 5.541762 4.166382 9.360437 0.000000 45 H 11.636933 9.362766 2.295604 10.334169 0.000000 46 H 8.425470 7.825564 4.765769 7.322211 4.294798 47 H 13.175196 11.234704 4.715170 11.495809 2.455000 48 H 10.459457 10.012105 6.316032 8.902816 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0279168523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9857967437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000552 -0.000003307 -0.000002207 2 9 0.000000371 -0.000002212 -0.000000348 3 9 -0.000000339 0.000001940 0.000000408 4 8 -0.000000204 0.000001566 0.000000624 5 7 0.000000344 -0.000000974 0.000003217 6 7 -0.000000028 -0.000000446 -0.000001651 7 7 -0.000000082 0.000000648 0.000004077 8 7 0.000000206 -0.000000696 0.000005373 9 7 -0.000000216 0.000001876 -0.000000552 10 6 0.000000002 0.000000195 0.000000191 11 6 0.000000060 -0.000000420 -0.000001785 12 6 0.000000271 -0.000001303 0.000001505 13 6 -0.000000082 0.000000633 0.000000238 14 6 -0.000000277 0.000001160 -0.000002968 15 6 0.000000185 -0.000001085 -0.000001820 16 6 0.000000059 -0.000000648 -0.000000127 17 6 -0.000000430 0.000002375 0.000000526 18 6 0.000000149 -0.000001427 -0.000001697 19 6 -0.000000005 -0.000000183 -0.000000050 20 6 -0.000000490 0.000002789 0.000000644 21 6 0.000000357 -0.000001587 0.000004012 22 6 0.000000499 -0.000003230 -0.000002052 23 6 -0.000000181 0.000001510 0.000000404 24 6 0.000000093 -0.000000774 -0.000001497 25 6 -0.000000034 0.000000633 0.000005403 26 6 0.000000313 -0.000001612 -0.000001871 27 6 -0.000000147 0.000000795 -0.000000855 28 6 0.000000175 -0.000000917 -0.000001926 29 6 -0.000000034 0.000001520 -0.000000434 30 6 0.000000036 0.000000628 -0.000001029 31 6 -0.000000684 0.000001220 -0.000000520 32 1 0.000000224 -0.000001385 -0.000002089 33 1 0.000000253 -0.000001427 0.000001569 34 1 0.000000448 -0.000002521 0.000001054 35 1 -0.000000388 0.000002101 -0.000002644 36 1 -0.000000347 0.000001710 -0.000002989 37 1 -0.000000225 0.000000677 -0.000004310 38 1 -0.000000271 0.000001729 0.000001872 39 1 -0.000000544 0.000003328 0.000000767 40 1 0.000000213 -0.000001173 -0.000000217 41 1 -0.000000679 0.000004116 0.000000900 42 1 0.000000525 -0.000002815 0.000003616 43 1 0.000000683 -0.000004252 -0.000002245 44 1 -0.000000153 0.000001575 0.000006383 45 1 0.000000432 -0.000002938 -0.000002466 46 1 -0.000000315 0.000001576 -0.000000445 47 1 0.000000211 -0.000001735 -0.000002025 48 1 -0.000000509 0.000002764 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000088 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.96D-11 DEPred=-8.89D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.20566957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60363 0.39637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.153905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702646 2.596024 2 9 0 -3.549740 -0.996913 1.767332 3 9 0 -6.992072 -0.956231 -1.398023 4 8 0 -0.814857 0.235589 -1.266433 5 7 0 -2.117983 2.018920 0.700406 6 7 0 1.555443 -1.053185 0.250007 7 7 0 -1.848156 2.725553 -0.421937 8 7 0 -3.657539 3.572044 0.623980 9 7 0 8.632053 0.992292 -1.669881 10 6 0 -1.513917 -0.222742 -0.135141 11 6 0 -0.878892 -1.581467 0.288211 12 6 0 -1.366029 0.817225 1.003263 13 6 0 -2.998720 -0.432975 -0.467662 14 6 0 -0.818776 -2.562062 -0.887486 15 6 0 0.489166 -1.409262 0.897563 16 6 0 -3.943089 -0.804514 0.487835 17 6 0 -3.470894 -0.248770 -1.767166 18 6 0 2.658560 -0.984802 1.075104 19 6 0 -5.286275 -0.986575 0.208988 20 6 0 -4.810133 -0.420910 -2.100104 21 6 0 -3.202398 2.529636 1.300658 22 6 0 2.416981 -1.301288 2.383375 23 6 0 -5.695606 -0.786900 -1.100026 24 6 0 3.953515 -0.574082 0.498794 25 6 0 -2.798445 3.644447 -0.421798 26 6 0 5.151759 -0.726329 1.207612 27 6 0 3.989660 -0.016999 -0.785360 28 6 0 6.357020 -0.323112 0.655852 29 6 0 5.189563 0.387717 -1.348619 30 6 0 6.378876 0.237081 -0.626866 31 6 0 7.624957 0.654474 -1.203874 32 1 0 -1.530686 -1.998300 1.060825 33 1 0 -0.311711 1.081031 1.105858 34 1 0 -1.733442 0.429166 1.952129 35 1 0 -0.159705 -2.178725 -1.667188 36 1 0 -1.814760 -2.714490 -1.309958 37 1 0 -0.436479 -3.527470 -0.547859 38 1 0 -1.011849 1.182587 -1.366733 39 1 0 -2.757872 0.030826 -2.532851 40 1 0 -5.983277 -1.271800 0.986487 41 1 0 -5.164113 -0.275487 -3.113357 42 1 0 -3.611528 2.120419 2.212941 43 1 0 3.101842 -1.308161 3.218274 44 1 0 -2.866342 4.390509 -1.200288 45 1 0 5.152427 -1.174169 2.195082 46 1 0 3.063239 0.096704 -1.335564 47 1 0 7.280161 -0.445759 1.210607 48 1 0 5.209109 0.820724 -2.342261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600386 4.266424 6.292515 0.000000 5 N 5.073551 3.504784 6.083722 2.957509 0.000000 6 N 2.560130 5.326193 8.705482 3.094972 4.809860 7 N 5.960943 4.641664 6.400637 2.825030 1.353436 8 N 7.158808 4.711077 5.976026 4.773514 2.188211 9 N 9.348243 12.812784 15.747506 9.485751 11.056017 10 C 3.851195 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108525 6.372227 2.392219 3.829887 12 C 3.662991 2.939981 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920975 4.117756 6.399135 2.823202 5.019436 15 C 1.745161 4.152023 7.838614 3.014778 4.311442 16 C 5.233945 1.352351 3.588283 3.734315 3.368676 17 C 6.250861 3.613670 3.610466 2.745882 3.614097 18 C 2.534430 6.246784 9.962523 4.363115 5.654919 19 C 6.542097 2.333259 2.343746 4.864579 4.394606 20 C 7.399413 4.108216 2.353794 4.133791 4.587297 21 C 5.942309 3.574211 5.813414 4.189625 1.340555 22 C 1.715644 6.006156 10.146345 5.111542 5.867032 23 C 7.497147 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621470 11.115297 5.148686 6.605104 25 C 7.097843 5.186421 6.301251 4.033403 2.089188 26 C 4.705954 8.723679 12.422352 6.530443 7.787349 27 C 4.968841 8.019914 11.038839 4.835144 6.607252 28 C 6.079920 9.991661 13.521002 7.446015 8.792769 29 C 6.287148 9.380925 12.255646 6.006909 7.762703 30 C 6.759633 10.287485 13.446224 7.222108 8.782553 31 C 8.190715 11.680282 14.706788 8.450434 10.020623 32 H 2.775464 2.361886 6.079357 3.304361 4.075890 33 H 3.335191 3.903874 7.419372 2.568207 2.075247 34 H 3.345029 2.316634 6.387178 3.352672 2.059612 35 H 4.387732 4.968394 6.946091 2.533523 5.201978 36 H 4.787805 3.928096 5.468435 3.115232 5.151570 37 H 3.827750 4.632086 7.092943 3.849693 5.928580 38 H 5.213111 4.584046 6.351267 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328315 3.849145 40 H 6.948559 2.570483 2.608283 5.836132 5.084405 41 H 8.352198 5.191126 2.597541 4.752722 5.393329 42 H 5.821957 3.149627 5.825197 4.845616 2.128084 43 H 2.452566 6.815105 11.105006 6.151121 6.682493 44 H 8.044092 6.188548 6.756358 4.634255 3.130034 45 H 4.439710 8.714476 12.666758 7.041163 8.080145 46 H 4.897775 7.386166 10.110482 3.881198 5.889410 47 H 6.780733 10.858198 14.517650 8.492896 9.729341 48 H 7.108158 9.844288 12.366001 6.147191 8.023701 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695622 12.765226 0.000000 10 C 3.202959 2.981008 4.424001 10.333075 0.000000 11 C 2.491290 4.471487 5.864494 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350749 1.548989 13 C 4.651893 3.361872 4.203082 11.779287 1.536036 14 C 3.034388 5.406961 6.926064 10.127376 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509288 4.204498 4.387977 12.884815 2.574380 17 C 5.475411 3.645479 4.511213 12.166800 2.548321 18 C 1.379249 6.026471 7.801376 6.864871 4.410782 19 C 6.842165 5.098884 4.858602 14.183297 3.864265 20 C 6.814936 4.635707 4.969184 13.523113 3.842575 21 C 6.047936 2.199929 1.323503 12.298038 3.533847 22 C 2.314101 6.502047 7.984023 7.766371 4.791466 23 C 7.380461 5.253570 5.111390 14.448947 4.328487 24 C 2.458086 6.737561 8.667997 5.389378 5.515263 25 C 6.440141 1.321899 1.355336 11.800336 4.085014 26 C 3.735951 7.973062 9.819387 4.831777 6.818198 27 C 2.840965 6.460167 8.564294 4.832479 5.545672 28 C 4.873691 8.819348 10.745448 3.509287 7.911220 29 C 4.223581 7.473533 9.607408 3.509909 6.839725 30 C 5.069438 8.597590 10.649706 2.595193 7.921454 31 C 6.470616 9.728343 11.796100 1.159968 9.242874 32 H 3.327891 4.961266 5.978551 10.939911 2.140846 33 H 2.962030 2.720161 4.199038 9.365015 2.164533 34 H 3.988903 3.304957 3.917118 10.994523 2.197698 35 H 2.807883 5.334178 7.110249 9.346141 2.829651 36 H 4.068377 5.512146 6.830554 11.090793 2.771192 37 H 3.275123 6.411629 7.883625 10.194384 3.500348 38 H 3.768755 1.993186 4.083151 9.650541 1.934901 39 H 5.246338 3.541905 4.828582 11.462963 2.713066 40 H 7.577763 5.921293 5.385471 15.026319 4.725859 41 H 7.554434 5.219728 5.571441 13.929289 4.711314 42 H 6.373576 3.227732 2.152703 12.893962 3.924776 43 H 3.356631 7.350134 8.731323 7.731066 5.807647 44 H 7.161658 2.101098 2.150310 11.999228 4.923990 45 H 4.090996 8.429993 10.129679 5.633763 7.125679 46 H 2.471787 5.645118 7.815795 5.650269 4.742723 47 H 5.836448 9.800438 11.667054 3.491821 8.899247 48 H 4.855993 7.557844 9.746066 3.492574 7.152572 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839507 4.492047 17 C 3.566389 3.638966 1.394844 3.627517 4.912188 18 C 3.672707 4.410190 5.889776 4.293178 2.217647 19 C 4.448055 4.387812 2.448925 4.862403 5.831682 20 C 4.744007 4.798511 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456227 6.032828 5.413414 22 C 3.915481 4.550162 6.181602 4.770556 2.436343 23 C 5.075360 5.073685 2.792551 5.194213 6.529097 24 C 4.940782 5.521574 7.020507 5.352438 3.585841 25 C 5.612394 3.475025 4.082595 6.531210 6.171635 26 C 6.159976 6.701185 8.326038 6.588371 4.722531 27 C 5.225219 5.707759 7.007955 5.441400 4.126026 28 C 7.353709 7.814509 9.423599 7.673776 5.972425 29 C 6.586580 6.977938 8.276327 6.709245 5.510735 30 C 7.537883 7.935834 9.402853 7.727181 6.302620 31 C 8.918587 9.259362 10.704535 9.041174 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624186 34 H 2.746183 1.089004 2.863495 4.224627 3.071142 35 H 2.167379 4.190732 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424008 2.714042 3.780126 3.754699 39 H 3.753458 3.880689 2.130287 3.631857 4.938102 40 H 5.161224 5.067867 3.424289 5.643458 6.474513 41 H 5.624889 5.706665 3.422490 5.391186 7.023709 42 H 4.987569 2.864246 3.752464 6.271981 5.568174 43 H 4.950375 5.420832 7.181152 5.813844 3.495998 44 H 6.467618 4.458131 4.880600 7.254558 7.021236 45 H 6.338679 6.919274 8.607019 6.861759 4.846115 46 H 4.581844 5.060403 6.146638 4.726505 3.725673 47 H 8.289197 8.740408 10.414996 8.629804 6.866145 48 H 7.053628 7.377329 8.512012 7.063640 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796355 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510821 4.147671 6.837615 4.230607 4.780765 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769314 1.475714 9.253532 9.142169 25 C 4.683044 4.173648 7.310921 5.294672 4.836396 26 C 9.123620 9.133866 2.510061 10.488924 10.501121 27 C 8.072776 7.528448 2.483908 9.379327 8.906630 28 C 10.312722 10.122471 3.780504 11.670741 11.502615 29 C 9.391449 8.693894 3.763538 10.679794 10.060443 30 C 10.434101 9.927452 4.269714 11.758901 11.304747 31 C 11.781775 11.146795 5.704916 13.091567 12.513638 32 H 2.751932 3.850038 4.310124 3.981666 4.820208 33 H 4.138133 4.472480 3.618165 5.461287 5.724493 34 H 2.923810 4.160709 4.696611 4.203034 5.158416 35 H 4.565805 3.833887 4.109529 5.587752 4.990371 36 H 3.377847 3.005260 5.356392 4.164649 3.854490 37 H 4.558888 4.630794 4.321856 5.527158 5.584714 38 H 3.997520 2.873331 4.912438 5.045679 4.187601 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411914 4.634014 7.088799 4.058820 5.147559 43 H 7.572319 8.317318 2.212293 8.917384 9.574535 44 H 5.567532 4.712722 8.037158 6.062604 5.266663 45 H 9.261736 9.535063 2.740362 10.627618 10.875138 46 H 7.295589 6.557478 2.672965 8.559995 7.927322 47 H 11.252220 11.157559 4.654903 12.617886 12.535415 48 H 9.716665 8.764531 4.630725 10.951177 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793619 8.843797 0.000000 24 C 7.841119 2.537993 9.782998 0.000000 25 C 2.091132 7.715566 5.337637 8.014515 0.000000 26 C 8.966710 3.031832 11.090275 1.400496 9.217614 27 C 7.909647 3.763456 9.720913 1.400251 7.721188 28 C 9.996820 4.411924 12.188684 2.421671 10.036204 29 C 9.057123 4.946486 10.951184 2.421943 8.676034 30 C 10.038524 5.208142 12.127059 2.794186 9.791600 31 C 11.270338 6.619394 13.398722 4.229411 10.871931 32 H 4.832634 4.221260 4.845960 5.693921 5.970425 33 H 3.239209 3.840996 6.110763 4.615201 3.884415 34 H 2.644659 4.517350 5.147156 5.954844 4.136157 35 H 6.343087 4.880191 5.736292 4.917818 6.513315 36 H 6.020109 5.791846 4.338276 6.412950 6.495578 37 H 6.910561 4.657280 5.956008 5.393518 7.551898 38 H 3.705134 5.655954 5.087985 5.587568 3.185213 39 H 4.597547 7.261054 3.369265 7.389148 4.185265 40 H 4.720478 8.515662 2.161347 9.973188 6.024608 41 H 5.585748 9.420155 2.144185 9.811623 5.311004 42 H 1.080328 6.933978 4.875617 8.211487 3.150494 43 H 7.625575 1.079879 9.813997 2.942752 8.520085 44 H 3.135364 8.552935 5.900877 8.604911 1.080400 45 H 9.182661 2.744864 11.344053 2.162148 9.658338 46 H 7.219905 4.025238 8.806452 2.146489 6.912365 47 H 10.897024 5.075218 13.184307 3.404368 10.998765 48 H 9.324413 5.884773 11.092359 3.404938 8.705315 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755554 4.825367 6.829795 6.063757 6.962653 34 H 7.021072 6.359780 8.228112 7.669723 8.514565 35 H 6.211729 4.761083 7.162926 5.941614 7.047796 36 H 7.669637 6.422068 8.738483 7.660661 8.735792 37 H 6.492802 5.654249 7.607133 6.900888 7.786345 38 H 6.947033 5.176108 7.788338 6.252172 7.487603 39 H 8.782175 6.970308 9.663040 8.043102 9.335711 40 H 11.150581 10.206539 12.381125 11.534256 12.557964 41 H 11.193357 9.448701 12.122117 10.523913 11.818882 42 H 9.268757 8.446090 10.381104 9.651226 10.555551 43 H 2.929752 4.299350 4.258229 5.300103 5.283165 44 H 9.811725 8.161069 10.523017 8.996774 10.151544 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276926 3.312130 0.000000 34 H 9.878803 2.593863 1.778320 0.000000 35 H 8.297146 3.058463 4.282393 4.730454 0.000000 36 H 10.023444 2.492838 4.743554 4.531049 1.775913 37 H 9.105261 2.474573 4.897819 4.856647 1.774434 38 H 8.654469 4.034882 2.571811 3.478964 3.480638 39 H 10.486098 4.305560 4.508529 4.617703 3.518801 40 H 13.917336 4.512083 6.141394 4.678338 6.463628 41 H 12.964230 5.796005 6.571737 6.158344 5.545973 42 H 11.835633 4.756167 3.632459 2.540781 6.741893 43 H 6.623134 5.156665 4.671497 5.291635 5.938292 44 H 11.136666 6.907495 4.774630 5.187816 7.120303 45 H 4.583693 6.828596 6.010752 7.074242 6.644171 46 H 4.597578 5.588906 4.280155 5.824741 3.959156 47 H 2.675653 8.947840 7.744584 9.086275 8.163117 48 H 2.675796 8.059326 6.514349 8.172767 6.186807 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815210 0.000000 39 H 3.149871 4.689406 2.394782 0.000000 40 H 4.973082 6.181361 6.023019 4.948314 0.000000 41 H 4.518755 6.285515 4.734763 2.494156 4.297952 42 H 6.246242 7.042841 4.522381 5.255251 4.317005 43 H 6.830493 5.623950 6.644439 8.318929 9.355297 44 H 7.183235 8.308086 3.709125 4.560079 6.823416 45 H 7.949817 6.655646 7.499275 9.293987 11.201524 46 H 5.630128 5.099328 4.217399 5.943330 9.439501 47 H 9.706595 8.493273 8.834683 10.723932 13.291026 48 H 7.930834 7.348425 6.307370 8.008311 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463364 7.604946 0.000000 44 H 5.541760 4.166382 9.360436 0.000000 45 H 11.636931 9.362774 2.295599 10.334159 0.000000 46 H 8.425461 7.825588 4.765772 7.322226 4.294798 47 H 13.175190 11.234716 4.715168 11.495801 2.455000 48 H 10.459446 10.012129 6.316034 8.902829 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627303 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 3103.0275464216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854263254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3047 1942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2802 2463. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 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 0.000000537 -0.000003462 -0.000002266 2 9 0.000000371 -0.000002224 -0.000000455 3 9 -0.000000348 0.000001931 0.000000407 4 8 -0.000000227 0.000001778 0.000000620 5 7 0.000000117 -0.000000833 0.000002919 6 7 0.000000085 -0.000000304 -0.000001544 7 7 0.000000113 0.000000534 0.000004109 8 7 0.000000230 -0.000000657 0.000005580 9 7 -0.000000337 0.000001878 -0.000000497 10 6 -0.000000099 0.000000170 0.000000134 11 6 0.000000006 -0.000000360 -0.000001711 12 6 0.000000208 -0.000001228 0.000001470 13 6 -0.000000180 0.000000660 0.000000277 14 6 -0.000000261 0.000001113 -0.000002986 15 6 0.000000131 -0.000001250 -0.000001747 16 6 0.000000165 -0.000000509 -0.000000023 17 6 -0.000000350 0.000002315 0.000000591 18 6 0.000000300 -0.000001597 -0.000001745 19 6 0.000000061 -0.000000182 0.000000041 20 6 -0.000000468 0.000002810 0.000000594 21 6 0.000000434 -0.000001708 0.000004176 22 6 0.000000470 -0.000003020 -0.000002112 23 6 -0.000000264 0.000001520 0.000000331 24 6 0.000000063 -0.000000760 -0.000001497 25 6 0.000000004 0.000000395 0.000005298 26 6 0.000000237 -0.000001702 -0.000001948 27 6 -0.000000176 0.000000852 -0.000000735 28 6 0.000000159 -0.000001064 -0.000001622 29 6 -0.000000377 0.000001579 -0.000000558 30 6 -0.000000150 0.000000580 -0.000000931 31 6 -0.000000138 0.000001361 -0.000000761 32 1 0.000000193 -0.000001357 -0.000002127 33 1 0.000000253 -0.000001428 0.000001559 34 1 0.000000450 -0.000002510 0.000001052 35 1 -0.000000406 0.000002112 -0.000002643 36 1 -0.000000342 0.000001697 -0.000002968 37 1 -0.000000204 0.000000680 -0.000004306 38 1 -0.000000217 0.000001717 0.000001838 39 1 -0.000000587 0.000003261 0.000000738 40 1 0.000000179 -0.000001147 -0.000000204 41 1 -0.000000679 0.000004090 0.000000887 42 1 0.000000517 -0.000002773 0.000003640 43 1 0.000000667 -0.000004228 -0.000002236 44 1 -0.000000147 0.000001580 0.000006370 45 1 0.000000472 -0.000002988 -0.000002542 46 1 -0.000000262 0.000001613 -0.000000424 47 1 0.000000270 -0.000001785 -0.000002059 48 1 -0.000000475 0.000002852 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001756 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 0.000000042 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= 4.32D-11 DEPred=-2.15D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.08492232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000006 0.000004 NO Predicted change in Energy=-2.857592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702648 2.596022 2 9 0 -3.549736 -0.996911 1.767333 3 9 0 -6.992074 -0.956234 -1.398016 4 8 0 -0.814857 0.235591 -1.266436 5 7 0 -2.117984 2.018920 0.700402 6 7 0 1.555443 -1.053183 0.250007 7 7 0 -1.848163 2.725549 -0.421945 8 7 0 -3.657539 3.572045 0.623982 9 7 0 8.632056 0.992289 -1.669877 10 6 0 -1.513917 -0.222741 -0.135144 11 6 0 -0.878891 -1.581465 0.288209 12 6 0 -1.366028 0.817226 1.003259 13 6 0 -2.998720 -0.432974 -0.467662 14 6 0 -0.818775 -2.562061 -0.887489 15 6 0 0.489166 -1.409261 0.897561 16 6 0 -3.943088 -0.804513 0.487837 17 6 0 -3.470896 -0.248772 -1.767166 18 6 0 2.658560 -0.984801 1.075104 19 6 0 -5.286274 -0.986575 0.208992 20 6 0 -4.810136 -0.420913 -2.100102 21 6 0 -3.202394 2.529640 1.300660 22 6 0 2.416980 -1.301287 2.383375 23 6 0 -5.695607 -0.786902 -1.100022 24 6 0 3.953515 -0.574082 0.498796 25 6 0 -2.798453 3.644442 -0.421804 26 6 0 5.151760 -0.726336 1.207612 27 6 0 3.989661 -0.016991 -0.785356 28 6 0 6.357022 -0.323120 0.655852 29 6 0 5.189564 0.387724 -1.348614 30 6 0 6.378878 0.237080 -0.626863 31 6 0 7.624960 0.654472 -1.203870 32 1 0 -1.530686 -1.998299 1.060822 33 1 0 -0.311710 1.081034 1.105852 34 1 0 -1.733438 0.429168 1.952127 35 1 0 -0.159702 -2.178724 -1.667189 36 1 0 -1.814759 -2.714488 -1.309962 37 1 0 -0.436479 -3.527469 -0.547861 38 1 0 -1.011851 1.182588 -1.366737 39 1 0 -2.757876 0.030823 -2.532853 40 1 0 -5.983274 -1.271799 0.986493 41 1 0 -5.164118 -0.275492 -3.113355 42 1 0 -3.611518 2.120426 2.212948 43 1 0 3.101840 -1.308161 3.218275 44 1 0 -2.866355 4.390501 -1.200296 45 1 0 5.152427 -1.174183 2.195079 46 1 0 3.063239 0.096718 -1.335558 47 1 0 7.280163 -0.445774 1.210605 48 1 0 5.209110 0.820737 -2.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600389 4.266424 6.292516 0.000000 5 N 5.073553 3.504781 6.083720 2.957508 0.000000 6 N 2.560130 5.326190 8.705482 3.094974 4.809859 7 N 5.960947 4.641658 6.400629 2.825027 1.353436 8 N 7.158809 4.711075 5.976028 4.773515 2.188210 9 N 9.348243 12.812782 15.747510 9.485754 11.056019 10 C 3.851196 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108524 6.372226 2.392220 3.829886 12 C 3.662993 2.939980 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920974 4.117757 6.399136 2.823202 5.019435 15 C 1.745161 4.152019 7.838613 3.014780 4.311442 16 C 5.233942 1.352351 3.588283 3.734316 3.368673 17 C 6.250861 3.613670 3.610466 2.745884 3.614096 18 C 2.534430 6.246780 9.962523 4.363118 5.654920 19 C 6.542093 2.333259 2.343746 4.864580 4.394604 20 C 7.399412 4.108216 2.353794 4.133793 4.587296 21 C 5.942308 3.574211 5.813419 4.189627 1.340555 22 C 1.715644 6.006151 10.146342 5.111545 5.867033 23 C 7.497144 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621466 11.115298 5.148689 6.605105 25 C 7.097846 5.186415 6.301244 4.033401 2.089188 26 C 4.705954 8.723676 12.422352 6.530447 7.787353 27 C 4.968841 8.019910 11.038842 4.835145 6.607249 28 C 6.079921 9.991658 13.521004 7.446019 8.792773 29 C 6.287148 9.380922 12.255650 6.006910 7.762701 30 C 6.759633 10.287482 13.446227 7.222111 8.782554 31 C 8.190715 11.680279 14.706792 8.450437 10.020625 32 H 2.775463 2.361884 6.079353 3.304361 4.075889 33 H 3.335196 3.903873 7.419372 2.568206 2.075247 34 H 3.345028 2.316632 6.387178 3.352672 2.059612 35 H 4.387730 4.968395 6.946095 2.533525 5.201978 36 H 4.787805 3.928099 5.468437 3.115231 5.151569 37 H 3.827748 4.632085 7.092942 3.849694 5.928579 38 H 5.213114 4.584045 6.351268 0.972456 2.489186 39 H 6.457841 4.491645 4.493392 2.328318 3.849146 40 H 6.948554 2.570483 2.608283 5.836133 5.084402 41 H 8.352197 5.191126 2.597541 4.752724 5.393329 42 H 5.821954 3.149631 5.825208 4.845619 2.128084 43 H 2.452566 6.815099 11.105003 6.151124 6.682494 44 H 8.044095 6.188541 6.756348 4.634253 3.130033 45 H 4.439710 8.714473 12.666757 7.041167 8.080152 46 H 4.897774 7.386162 10.110486 3.881198 5.889403 47 H 6.780734 10.858195 14.517652 8.492900 9.729347 48 H 7.108158 9.844284 12.366006 6.147192 8.023697 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979095 2.254852 0.000000 9 N 7.612382 10.695631 12.765229 0.000000 10 C 3.202959 2.981004 4.424001 10.333077 0.000000 11 C 2.491290 4.471485 5.864494 10.045717 1.558402 12 C 3.549762 2.430094 3.603318 10.350748 1.548989 13 C 4.651894 3.361865 4.203082 11.779289 1.536036 14 C 3.034389 5.406957 6.926065 10.127375 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204491 4.387975 12.884815 2.574380 17 C 5.475413 3.645472 4.511216 12.166805 2.548321 18 C 1.379249 6.026475 7.801376 6.864871 4.410783 19 C 6.842164 5.098877 4.858601 14.183298 3.864265 20 C 6.814937 4.635700 4.969187 13.523119 3.842576 21 C 6.047933 2.199929 1.323503 12.298038 3.533849 22 C 2.314101 6.502051 7.984022 7.766371 4.791467 23 C 7.380462 5.253563 5.111392 14.448951 4.328487 24 C 2.458086 6.737566 8.667998 5.389378 5.515264 25 C 6.440142 1.321899 1.355336 11.800345 4.085011 26 C 3.735951 7.973072 9.819391 4.831777 6.818200 27 C 2.840965 6.460169 8.564291 4.832479 5.545672 28 C 4.873690 8.819358 10.745452 3.509287 7.911222 29 C 4.223581 7.473536 9.607406 3.509909 6.839725 30 C 5.069438 8.597597 10.649707 2.595193 7.921454 31 C 6.470616 9.728351 11.796103 1.159968 9.242875 32 H 3.327891 4.961262 5.978550 10.939911 2.140846 33 H 2.962028 2.720162 4.199036 9.365014 2.164533 34 H 3.988899 3.304957 3.917118 10.994520 2.197698 35 H 2.807883 5.334175 7.110251 9.346140 2.829652 36 H 4.068378 5.512140 6.830554 11.090792 2.771192 37 H 3.275125 6.411625 7.883625 10.194384 3.500348 38 H 3.768758 1.993183 4.083152 9.650547 1.934901 39 H 5.246342 3.541900 4.828587 11.462971 2.713067 40 H 7.577761 5.921286 5.385470 15.026319 4.725859 41 H 7.554436 5.219721 5.571446 13.929297 4.711315 42 H 6.373572 3.227732 2.152703 12.893957 3.924780 43 H 3.356631 7.350139 8.731322 7.731066 5.807648 44 H 7.161660 2.101098 2.150310 11.999242 4.923986 45 H 4.090995 8.430005 10.129685 5.633764 7.125681 46 H 2.471788 5.645114 7.815789 5.650269 4.742721 47 H 5.836447 9.800451 11.667061 3.491821 8.899249 48 H 4.855994 7.557844 9.746062 3.492574 7.152571 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088192 1.393861 3.839509 4.492045 17 C 3.566388 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410190 5.889776 4.293178 2.217647 19 C 4.448055 4.387811 2.448925 4.862404 5.831680 20 C 4.744006 4.798512 2.438489 4.688913 6.168097 21 C 4.829586 2.528447 3.456230 6.032831 5.413413 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194214 6.529096 24 C 4.940782 5.521573 7.020508 5.352439 3.585841 25 C 5.612392 3.475025 4.082589 6.531207 6.171635 26 C 6.159976 6.701186 8.326039 6.588369 4.722531 27 C 5.225220 5.707755 7.007956 5.441403 4.126026 28 C 7.353709 7.814511 9.423601 7.673774 5.972424 29 C 6.586581 6.977934 8.276329 6.709247 5.510735 30 C 7.537883 7.935833 9.402855 7.727181 6.302620 31 C 8.918587 9.259361 10.704537 9.041174 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071140 35 H 2.167379 4.190732 3.542109 1.090530 2.755186 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726329 38 H 3.224363 2.424008 2.714042 3.780126 3.754702 39 H 3.753458 3.880690 2.130287 3.631857 4.938104 40 H 5.161223 5.067866 3.424289 5.643460 6.474511 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987572 2.864246 3.752471 6.271986 5.568173 43 H 4.950375 5.420832 7.181151 5.813844 3.495998 44 H 6.467615 4.458131 4.880593 7.254554 7.021237 45 H 6.338678 6.919278 8.607020 6.861755 4.846114 46 H 4.581846 5.060396 6.146639 4.726510 3.725674 47 H 8.289197 8.740411 10.414998 8.629801 6.866145 48 H 7.053628 7.377324 8.512013 7.063644 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796357 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510823 4.147677 6.837612 4.230610 4.780771 22 C 6.655096 7.280238 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769318 1.475714 9.253531 9.142172 25 C 4.683037 4.173643 7.310924 5.294665 4.836390 26 C 9.123619 9.133869 2.510061 10.488923 10.501124 27 C 8.072776 7.528452 2.483908 9.379327 8.906634 28 C 10.312721 10.122476 3.780504 11.670740 11.502619 29 C 9.391448 8.693899 3.763538 10.679794 10.060449 30 C 10.434100 9.927457 4.269713 11.758901 11.304752 31 C 11.781775 11.146801 5.704916 13.091568 12.513644 32 H 2.751930 3.850036 4.310124 3.981663 4.820205 33 H 4.138132 4.472480 3.618165 5.461287 5.724493 34 H 2.923810 4.160710 4.696607 4.203033 5.158417 35 H 4.565808 3.833891 4.109529 5.587755 4.990376 36 H 3.377850 3.005259 5.356392 4.164651 3.854490 37 H 4.558889 4.630793 4.321857 5.527158 5.584713 38 H 3.997520 2.873332 4.912442 5.045679 4.187602 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411922 4.634024 7.088794 4.058829 5.147570 43 H 7.572316 8.317319 2.212293 8.917380 9.574534 44 H 5.567523 4.712714 8.037164 6.062594 5.266654 45 H 9.261734 9.535066 2.740362 10.627616 10.875139 46 H 7.295588 6.557482 2.672964 8.559995 7.927327 47 H 11.252219 11.157563 4.654904 12.617885 12.535419 48 H 9.716665 8.764536 4.630725 10.951179 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793624 8.843795 0.000000 24 C 7.841116 2.537993 9.783000 0.000000 25 C 2.091132 7.715569 5.337630 8.014520 0.000000 26 C 8.966711 3.031833 11.090275 1.400496 9.217623 27 C 7.909642 3.763456 9.720915 1.400251 7.721188 28 C 9.996821 4.411924 12.188685 2.421671 10.036215 29 C 9.057119 4.946486 10.951187 2.421943 8.676036 30 C 10.038523 5.208142 12.127062 2.794186 9.791607 31 C 11.270337 6.619394 13.398726 4.229411 10.871940 32 H 4.832635 4.221260 4.845957 5.693921 5.970422 33 H 3.239207 3.840998 6.110762 4.615200 3.884416 34 H 2.644659 4.517346 5.147157 5.954840 4.136157 35 H 6.343090 4.880190 5.736296 4.917818 6.513314 36 H 6.020112 5.791847 4.338277 6.412950 6.495573 37 H 6.910563 4.657280 5.956007 5.393519 7.551896 38 H 3.705136 5.655958 5.087986 5.587573 3.185211 39 H 4.597554 7.261057 3.369265 7.389153 4.185262 40 H 4.720480 8.515657 2.161347 9.973186 6.024601 41 H 5.585754 9.420156 2.144185 9.811627 5.310999 42 H 1.080328 6.933971 4.875628 8.211481 3.150495 43 H 7.625571 1.079879 9.813994 2.942752 8.520089 44 H 3.135364 8.552940 5.900867 8.604919 1.080400 45 H 9.182664 2.744865 11.344053 2.162148 9.658350 46 H 7.219897 4.025237 8.806455 2.146489 6.912361 47 H 10.897027 5.075219 13.184308 3.404368 10.998778 48 H 9.324407 5.884773 11.092363 3.404938 8.705315 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073795 7.527300 8.390853 33 H 5.755557 4.825361 6.829797 6.063752 6.962652 34 H 7.021071 6.359774 8.228110 7.669717 8.514561 35 H 6.211726 4.761085 7.162924 5.941616 7.047796 36 H 7.669635 6.422070 8.738481 7.660662 8.735792 37 H 6.492800 5.654253 7.607131 6.900892 7.786345 38 H 6.947040 5.176110 7.788344 6.252174 7.487608 39 H 8.782181 6.970315 9.663047 8.043109 9.335717 40 H 11.150578 10.206538 12.381123 11.534255 12.557963 41 H 11.193362 9.448707 12.122122 10.523920 11.818889 42 H 9.268754 8.446082 10.381101 9.651219 10.555545 43 H 2.929753 4.299349 4.258230 5.300102 5.283165 44 H 9.811738 8.161073 10.523031 8.996780 10.151555 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276925 3.312133 0.000000 34 H 9.878799 2.593864 1.778320 0.000000 35 H 8.297146 3.058463 4.282392 4.730454 0.000000 36 H 10.023444 2.492838 4.743553 4.531049 1.775913 37 H 9.105261 2.474573 4.897819 4.856647 1.774434 38 H 8.654475 4.034882 2.571810 3.478964 3.480639 39 H 10.486106 4.305558 4.508530 4.617704 3.518804 40 H 13.917336 4.512080 6.141393 4.678338 6.463632 41 H 12.964238 5.796002 6.571737 6.158345 5.545977 42 H 11.835628 4.756170 3.632456 2.540781 6.741898 43 H 6.623134 5.156665 4.671500 5.291631 5.938291 44 H 11.136678 6.907491 4.774631 5.187816 7.120301 45 H 4.583693 6.828595 6.010758 7.074242 6.644166 46 H 4.597578 5.588907 4.280145 5.824732 3.959162 47 H 2.675653 8.947840 7.744588 9.086274 8.163113 48 H 2.675797 8.059326 6.514341 8.172760 6.186811 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815211 0.000000 39 H 3.149867 4.689405 2.394784 0.000000 40 H 4.973086 6.181361 6.023019 4.948314 0.000000 41 H 4.518753 6.285513 4.734764 2.494156 4.297952 42 H 6.246249 7.042844 4.522384 5.255261 4.317013 43 H 6.830493 5.623950 6.644443 8.318932 9.355291 44 H 7.183227 8.308082 3.709123 4.560074 6.823407 45 H 7.949813 6.655641 7.499282 9.293991 11.201520 46 H 5.630133 5.099336 4.217398 5.943336 9.439500 47 H 9.706592 8.493269 8.834691 10.723938 13.291024 48 H 7.930837 7.348430 6.307371 8.008319 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043218 0.000000 43 H 10.463365 7.604938 0.000000 44 H 5.541751 4.166382 9.360442 0.000000 45 H 11.636933 9.362773 2.295602 10.334173 0.000000 46 H 8.425468 7.825578 4.765770 7.322224 4.294798 47 H 13.175195 11.234714 4.715170 11.495818 2.455000 48 H 10.459454 10.012120 6.316033 8.902832 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0276271546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855070581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2286 2029. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000003275 -0.000002204 2 9 0.000000327 -0.000002190 -0.000000417 3 9 -0.000000329 0.000001949 0.000000410 4 8 -0.000000308 0.000001461 0.000000555 5 7 0.000000303 -0.000000752 0.000003213 6 7 0.000000090 -0.000000467 -0.000001614 7 7 -0.000000171 0.000000557 0.000004226 8 7 0.000000064 -0.000000720 0.000005424 9 7 -0.000000326 0.000001893 -0.000000507 10 6 0.000000003 0.000000199 0.000000169 11 6 0.000000048 -0.000000393 -0.000001765 12 6 0.000000224 -0.000001208 0.000001497 13 6 -0.000000096 0.000000582 0.000000183 14 6 -0.000000243 0.000001135 -0.000002987 15 6 0.000000112 -0.000001221 -0.000001779 16 6 0.000000168 -0.000000607 0.000000002 17 6 -0.000000383 0.000002330 0.000000547 18 6 0.000000285 -0.000001346 -0.000001667 19 6 0.000000007 -0.000000173 -0.000000006 20 6 -0.000000442 0.000002793 0.000000615 21 6 0.000000385 -0.000001826 0.000003942 22 6 0.000000498 -0.000003258 -0.000002167 23 6 -0.000000260 0.000001513 0.000000359 24 6 0.000000071 -0.000000787 -0.000001495 25 6 0.000000229 0.000000716 0.000005378 26 6 0.000000193 -0.000001680 -0.000001970 27 6 -0.000000140 0.000000820 -0.000000734 28 6 0.000000128 -0.000001003 -0.000001677 29 6 -0.000000280 0.000001523 -0.000000557 30 6 -0.000000109 0.000000601 -0.000000964 31 6 -0.000000256 0.000001323 -0.000000707 32 1 0.000000188 -0.000001349 -0.000002102 33 1 0.000000296 -0.000001484 0.000001578 34 1 0.000000447 -0.000002493 0.000001044 35 1 -0.000000411 0.000002112 -0.000002652 36 1 -0.000000356 0.000001693 -0.000002973 37 1 -0.000000199 0.000000683 -0.000004317 38 1 -0.000000293 0.000001756 0.000001866 39 1 -0.000000509 0.000003329 0.000000765 40 1 0.000000192 -0.000001150 -0.000000207 41 1 -0.000000678 0.000004102 0.000000901 42 1 0.000000520 -0.000002794 0.000003599 43 1 0.000000679 -0.000004247 -0.000002238 44 1 -0.000000152 0.000001631 0.000006386 45 1 0.000000456 -0.000002939 -0.000002490 46 1 -0.000000274 0.000001579 -0.000000453 47 1 0.000000259 -0.000001728 -0.000002033 48 1 -0.000000469 0.000002809 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000086 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= -1.32D-11 DEPred=-2.86D-12 R= 4.61D+00 Trust test= 4.61D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.61224777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 -0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00002 0.00002 -2.84254 D6 -0.75685 -0.00000 0.00000 0.00002 0.00002 -0.75683 D7 1.35651 -0.00000 0.00000 0.00002 0.00002 1.35653 D8 3.03735 0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00993 D10 -1.02818 -0.00000 0.00000 -0.00002 -0.00002 -1.02820 D11 1.05800 -0.00000 0.00000 -0.00002 -0.00002 1.05798 D12 3.12130 -0.00000 0.00000 -0.00002 -0.00002 3.12127 D13 1.97291 -0.00000 0.00000 -0.00004 -0.00004 1.97287 D14 -2.22410 -0.00000 0.00000 -0.00004 -0.00004 -2.22414 D15 -0.16080 -0.00000 0.00000 -0.00004 -0.00004 -0.16084 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11913 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13900 D101 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.467137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762558 -1.702630 2.596033 2 9 0 -3.549748 -0.996949 1.767322 3 9 0 -6.992064 -0.956230 -1.398051 4 8 0 -0.814852 0.235603 -1.266412 5 7 0 -2.117993 2.018919 0.700426 6 7 0 1.555445 -1.053185 0.250011 7 7 0 -1.848137 2.725569 -0.421899 8 7 0 -3.657560 3.572031 0.623972 9 7 0 8.632053 0.992265 -1.669912 10 6 0 -1.513919 -0.222738 -0.135128 11 6 0 -0.878890 -1.581463 0.288220 12 6 0 -1.366044 0.817222 1.003284 13 6 0 -2.998718 -0.432973 -0.467660 14 6 0 -0.818775 -2.562055 -0.887479 15 6 0 0.489169 -1.409257 0.897569 16 6 0 -3.943091 -0.804532 0.487826 17 6 0 -3.470886 -0.248749 -1.767164 18 6 0 2.658563 -0.984796 1.075106 19 6 0 -5.286274 -0.986595 0.208968 20 6 0 -4.810122 -0.420888 -2.100112 21 6 0 -3.202432 2.529617 1.300649 22 6 0 2.416985 -1.301273 2.383379 23 6 0 -5.695600 -0.786899 -1.100044 24 6 0 3.953517 -0.574082 0.498791 25 6 0 -2.798434 3.644455 -0.421778 26 6 0 5.151759 -0.726295 1.207619 27 6 0 3.989664 -0.017038 -0.785381 28 6 0 6.357020 -0.323085 0.655851 29 6 0 5.189566 0.387671 -1.348647 30 6 0 6.378878 0.237068 -0.626884 31 6 0 7.624957 0.654455 -1.203899 32 1 0 -1.530682 -1.998300 1.060834 33 1 0 -0.311726 1.081028 1.105893 34 1 0 -1.733466 0.429157 1.952144 35 1 0 -0.159708 -2.178714 -1.667182 36 1 0 -1.814760 -2.714486 -1.309948 37 1 0 -0.436473 -3.527463 -0.547856 38 1 0 -1.011834 1.182604 -1.366701 39 1 0 -2.757862 0.030864 -2.532840 40 1 0 -5.983279 -1.271835 0.986460 41 1 0 -5.164098 -0.275449 -3.113364 42 1 0 -3.611588 2.120384 2.212914 43 1 0 3.101846 -1.308143 3.218278 44 1 0 -2.866312 4.390528 -1.200259 45 1 0 5.152428 -1.174103 2.195103 46 1 0 3.063245 0.096641 -1.335592 47 1 0 7.280159 -0.445707 1.210615 48 1 0 5.209113 0.820649 -2.342302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447553 0.000000 3 F 8.754655 4.676621 0.000000 4 O 4.600374 4.266425 6.292514 0.000000 5 N 5.073542 3.504804 6.083723 2.957507 0.000000 6 N 2.560130 5.326198 8.705481 3.094966 4.809869 7 N 5.960922 4.641693 6.400664 2.825033 1.353436 8 N 7.158807 4.711099 5.976005 4.773499 2.188211 9 N 9.348245 12.812799 15.747493 9.485745 11.056039 10 C 3.851190 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108517 6.372230 2.392219 3.829888 12 C 3.662983 2.939989 6.368959 2.406992 1.449562 13 C 5.014523 2.369989 4.133549 2.419560 2.855150 14 C 3.920979 4.117735 6.399129 2.823206 5.019436 15 C 1.745161 4.152025 7.838618 3.014771 4.311444 16 C 5.233951 1.352351 3.588284 3.734315 3.368688 17 C 6.250864 3.613670 3.610466 2.745882 3.614089 18 C 2.534431 6.246794 9.962526 4.363105 5.654925 19 C 6.542107 2.333259 2.343747 4.864579 4.394616 20 C 7.399419 4.108215 2.353794 4.133790 4.587290 21 C 5.942313 3.574224 5.813382 4.189611 1.340555 22 C 1.715644 6.006166 10.146352 5.111529 5.867030 23 C 7.497156 3.587561 1.341007 4.989478 4.890151 24 C 3.981741 7.621481 11.115295 5.148677 6.605116 25 C 7.097828 5.186450 6.301265 4.033395 2.089188 26 C 4.705954 8.723689 12.422352 6.530431 7.787345 27 C 4.968842 8.019928 11.038831 4.835141 6.607285 28 C 6.079922 9.991672 13.520999 7.446004 8.792771 29 C 6.287150 9.380940 12.255636 6.006906 7.762737 30 C 6.759634 10.287498 13.446216 7.222101 8.782571 31 C 8.190717 11.680296 14.706777 8.450427 10.020643 32 H 2.775465 2.361875 6.079367 3.304362 4.075890 33 H 3.335169 3.903877 7.419370 2.568211 2.075246 34 H 3.345033 2.316639 6.387170 3.352673 2.059613 35 H 4.387736 4.968376 6.946077 2.533526 5.201978 36 H 4.787808 3.928067 5.468428 3.115243 5.151571 37 H 3.827757 4.632065 7.092943 3.849695 5.928581 38 H 5.213089 4.584055 6.351279 0.972456 2.489182 39 H 6.457840 4.491645 4.493392 2.328314 3.849130 40 H 6.948570 2.570483 2.608284 5.836132 5.084419 41 H 8.352204 5.191126 2.597541 4.752721 5.393318 42 H 5.821973 3.149626 5.825139 4.845600 2.128084 43 H 2.452565 6.815117 11.105015 6.151107 6.682488 44 H 8.044073 6.188581 6.756387 4.634249 3.130034 45 H 4.439711 8.714484 12.666763 7.041149 8.080128 46 H 4.897776 7.386182 10.110473 3.881202 5.889461 47 H 6.780734 10.858208 14.517648 8.492882 9.729334 48 H 7.108159 9.844303 12.365986 6.147192 8.023747 6 7 8 9 10 6 N 0.000000 7 N 5.129796 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612381 10.695618 12.765253 0.000000 10 C 3.202962 2.981016 4.423992 10.333079 0.000000 11 C 2.491290 4.471491 5.864489 10.045715 1.558402 12 C 3.549780 2.430093 3.603318 10.350775 1.548989 13 C 4.651894 3.361892 4.203069 11.779285 1.536036 14 C 3.034385 5.406969 6.926052 10.127365 2.553754 15 C 1.297330 4.929582 6.487175 8.869376 2.546890 16 C 5.509290 4.204527 4.387980 12.884818 2.574380 17 C 5.475409 3.645493 4.511179 12.166786 2.548320 18 C 1.379250 6.026456 7.801385 6.864872 4.410783 19 C 6.842166 5.098916 4.858601 14.183297 3.864265 20 C 6.814934 4.635725 4.969148 13.523097 3.842575 21 C 6.047950 2.199929 1.323503 12.298077 3.533835 22 C 2.314100 6.502023 7.984028 7.766373 4.791463 23 C 7.380461 5.253597 5.111370 14.448937 4.328487 24 C 2.458085 6.737548 8.668012 5.389379 5.515265 25 C 6.440138 1.321899 1.355337 11.800338 4.085013 26 C 3.735953 7.973032 9.819387 4.831777 6.818196 27 C 2.840961 6.460180 8.564329 4.832479 5.545680 28 C 4.873692 8.819321 10.745453 3.509287 7.911219 29 C 4.223577 7.473545 9.607445 3.509909 6.839732 30 C 5.069438 8.597582 10.649728 2.595193 7.921457 31 C 6.470615 9.728337 11.796125 1.159968 9.242878 32 H 3.327891 4.961271 5.978548 10.939910 2.140847 33 H 2.962047 2.720151 4.199041 9.365050 2.164534 34 H 3.988926 3.304957 3.917121 10.994561 2.197698 35 H 2.807881 5.334183 7.110234 9.346131 2.829650 36 H 4.068375 5.512163 6.830538 11.090783 2.771194 37 H 3.275115 6.411635 7.883615 10.194366 3.500348 38 H 3.768743 1.993187 4.083137 9.650529 1.934902 39 H 5.246335 3.541907 4.828538 11.462944 2.713067 40 H 7.577765 5.921327 5.385480 15.026323 4.725859 41 H 7.554431 5.219741 5.571395 13.929266 4.711314 42 H 6.373598 3.227732 2.152703 12.894019 3.924760 43 H 3.356631 7.350106 8.731328 7.731071 5.807643 44 H 7.161649 2.101098 2.150310 11.999214 4.923992 45 H 4.091001 8.429949 10.129666 5.633763 7.125675 46 H 2.471780 5.645154 7.815846 5.650268 4.742736 47 H 5.836450 9.800402 11.667051 3.491821 8.899244 48 H 4.855989 7.557872 9.746116 3.492575 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075937 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167457 3.088196 1.393861 3.839492 4.492049 17 C 3.566395 3.638961 1.394844 3.627523 4.912190 18 C 3.672707 4.410202 5.889777 4.293177 2.217647 19 C 4.448054 4.387813 2.448925 4.862389 5.831686 20 C 4.744012 4.798506 2.438489 4.688916 6.168099 21 C 4.829579 2.528447 3.456205 6.032814 5.413420 22 C 3.915481 4.550163 6.181602 4.770558 2.436343 23 C 5.075362 5.073682 2.792551 5.194207 6.529100 24 C 4.940781 5.521591 7.020507 5.352434 3.585841 25 C 5.612394 3.475024 4.082602 6.531209 6.171630 26 C 6.159979 6.701190 8.326036 6.588378 4.722533 27 C 5.225215 5.707794 7.007955 5.441380 4.126023 28 C 7.353711 7.814520 9.423597 7.673779 5.972426 29 C 6.586576 6.977973 8.276327 6.709226 5.510732 30 C 7.537882 7.935857 9.402851 7.727173 6.302620 31 C 8.918585 9.259387 10.704533 9.041165 7.719751 32 H 1.093397 2.820918 2.634705 2.149548 2.110314 33 H 2.842379 1.091653 3.462397 4.183621 2.624186 34 H 2.746185 1.089004 2.863491 4.224626 3.071156 35 H 2.167379 4.190736 3.542096 1.090530 2.755187 36 H 2.171114 4.245627 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726327 38 H 3.224361 2.424004 2.714051 3.780131 3.754686 39 H 3.753467 3.880682 2.130288 3.631873 4.938103 40 H 5.161220 5.067869 3.424289 5.643440 6.474516 41 H 5.624896 5.706658 3.422489 5.391193 7.023712 42 H 4.987560 2.864246 3.752429 6.271960 5.568187 43 H 4.950374 5.420831 7.181152 5.813846 3.495997 44 H 6.467619 4.458130 4.880614 7.254561 7.021228 45 H 6.338686 6.919268 8.607018 6.861777 4.846120 46 H 4.581837 5.060452 6.146641 4.726473 3.725669 47 H 8.289200 8.740412 10.414994 8.629812 6.866147 48 H 7.053621 7.377373 8.512011 7.063612 6.143868 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796353 0.000000 19 C 1.383854 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510813 4.147633 6.837633 4.230592 4.780724 22 C 6.655106 7.280236 1.367515 8.010449 8.550313 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899978 7.769308 1.475714 9.253535 9.142163 25 C 4.683066 4.173642 7.310912 5.294697 4.836394 26 C 9.123624 9.133860 2.510062 10.488928 10.501116 27 C 8.072782 7.528439 2.483908 9.379329 8.906619 28 C 10.312725 10.122463 3.780505 11.670743 11.502607 29 C 9.391453 8.693883 3.763538 10.679794 10.060429 30 C 10.434105 9.927442 4.269714 11.758902 11.304735 31 C 11.781778 11.146783 5.704916 13.091567 12.513623 32 H 2.751932 3.850051 4.310124 3.981670 4.820221 33 H 4.138134 4.472477 3.618176 5.461288 5.724490 34 H 2.923809 4.160701 4.696635 4.203030 5.158407 35 H 4.565788 3.833883 4.109530 5.587734 4.990364 36 H 3.377826 3.005272 5.356392 4.164628 3.854497 37 H 4.558876 4.630803 4.321852 5.527148 5.584721 38 H 3.997530 2.873339 4.912418 5.045691 4.187610 39 H 3.350683 1.082981 6.586843 3.865955 2.145486 40 H 2.151598 3.865394 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901713 3.399786 1.083112 42 H 3.411885 4.633963 7.088832 4.058780 5.147499 43 H 7.572326 8.317316 2.212293 8.917394 9.574536 44 H 5.567561 4.712725 8.037141 6.062639 5.266674 45 H 9.261740 9.535060 2.740363 10.627624 10.875137 46 H 7.295595 6.557470 2.672964 8.559996 7.927310 47 H 11.252223 11.157550 4.654904 12.617889 12.535407 48 H 9.716669 8.764518 4.630724 10.951176 10.098769 21 22 23 24 25 21 C 0.000000 22 C 6.886644 0.000000 23 C 4.793588 8.843803 0.000000 24 C 7.841144 2.537994 9.782997 0.000000 25 C 2.091133 7.715551 5.337650 8.014508 0.000000 26 C 8.966724 3.031832 11.090274 1.400496 9.217590 27 C 7.909691 3.763459 9.720907 1.400251 7.721205 28 C 9.996839 4.411925 12.188680 2.421671 10.036184 29 C 9.057170 4.946489 10.951176 2.421944 8.676051 30 C 10.038558 5.208145 12.127052 2.794187 9.791598 31 C 11.270375 6.619396 13.398713 4.229412 10.871931 32 H 4.832627 4.221261 4.845970 5.693921 5.970428 33 H 3.239216 3.840988 6.110761 4.615221 3.884412 34 H 2.644662 4.517366 5.147149 5.954873 4.136158 35 H 6.343073 4.880194 5.736279 4.917815 6.513310 36 H 6.020089 5.791848 4.338268 6.412947 6.495582 37 H 6.910551 4.657282 5.956007 5.393509 7.551898 38 H 3.705121 5.655930 5.087997 5.587550 3.185205 39 H 4.597504 7.261049 3.369265 7.389137 4.185244 40 H 4.720472 8.515673 2.161347 9.973194 6.024639 41 H 5.585700 9.420155 2.144185 9.811614 5.310994 42 H 1.080328 6.934009 4.875561 8.211527 3.150495 43 H 7.625590 1.079879 9.814003 2.942754 8.520067 44 H 3.135364 8.552911 5.900904 8.604894 1.080400 45 H 9.182661 2.744862 11.344056 2.162149 9.658300 46 H 7.219962 4.025241 8.806445 2.146489 6.912403 47 H 10.897035 5.075218 13.184304 3.404368 10.998735 48 H 9.324470 5.884776 11.092347 3.404938 8.705348 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804011 6.148832 8.073797 7.527296 8.390852 33 H 5.755557 4.825414 6.829806 6.063804 6.962684 34 H 7.021091 6.359824 8.228135 7.669766 8.514600 35 H 6.211738 4.761061 7.162931 5.941593 7.047789 36 H 7.669644 6.422051 8.738487 7.660643 8.735785 37 H 6.492809 5.654219 7.607134 6.900859 7.786331 38 H 6.947006 5.176104 7.788313 6.252167 7.487588 39 H 8.782165 6.970295 9.663027 8.043086 9.335695 40 H 11.150588 10.206543 12.381131 11.534259 12.557969 41 H 11.193350 9.448685 12.122104 10.523893 11.818864 42 H 9.268789 8.446146 10.381143 9.651285 10.555602 43 H 2.929751 4.299356 4.258230 5.300110 5.283170 44 H 9.811688 8.161076 10.522982 8.996779 10.151528 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276959 3.312120 0.000000 34 H 9.878839 2.593858 1.778320 0.000000 35 H 8.297137 3.058463 4.282403 4.730458 0.000000 36 H 10.023436 2.492836 4.743556 4.531042 1.775913 37 H 9.105245 2.474574 4.897819 4.856648 1.774434 38 H 8.654455 4.034882 2.571806 3.478961 3.480641 39 H 10.486080 4.305574 4.508525 4.617695 3.518807 40 H 13.917340 4.512084 6.141395 4.678336 6.463608 41 H 12.964209 5.796021 6.571733 6.158334 5.545970 42 H 11.835687 4.756155 3.632471 2.540785 6.741874 43 H 6.623139 5.156666 4.671486 5.291649 5.938295 44 H 11.136650 6.907501 4.774624 5.187817 7.120299 45 H 4.583693 6.828603 6.010738 7.074250 6.644191 46 H 4.597577 5.588900 4.280222 5.824793 3.959118 47 H 2.675653 8.947844 7.744586 9.086292 8.163128 48 H 2.675796 8.059320 6.514408 8.172817 6.186776 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979349 4.815213 0.000000 39 H 3.149897 4.689424 2.394786 0.000000 40 H 4.973056 6.181346 6.023031 4.948314 0.000000 41 H 4.518769 6.285528 4.734771 2.494155 4.297952 42 H 6.246208 7.042824 4.522366 5.255200 4.316973 43 H 6.830494 5.623953 6.644412 8.318923 9.355310 44 H 7.183246 8.308088 3.709120 4.560066 6.823458 45 H 7.949834 6.655669 7.499242 9.293980 11.201532 46 H 5.630100 5.099283 4.217410 5.943316 9.439504 47 H 9.706604 8.493283 8.834653 10.723919 13.291032 48 H 7.930808 7.348384 6.307375 8.008292 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043141 0.000000 43 H 10.463364 7.604982 0.000000 44 H 5.541763 4.166383 9.360408 0.000000 45 H 11.636929 9.362795 2.295591 10.334108 0.000000 46 H 8.425443 7.825652 4.765779 7.322255 4.294798 47 H 13.175179 11.234748 4.715168 11.495754 2.454999 48 H 10.459420 10.012196 6.316041 8.902852 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833683 0.0627302 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 3103.0274524938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853323790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2130 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3433 459. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003429 -0.000002292 2 9 0.000000397 -0.000002247 -0.000000325 3 9 -0.000000174 0.000001923 0.000000473 4 8 -0.000000162 0.000001748 0.000000774 5 7 -0.000000005 -0.000001233 0.000002778 6 7 0.000000018 -0.000000365 -0.000001543 7 7 0.000000258 0.000000560 0.000003827 8 7 0.000000387 -0.000000954 0.000005565 9 7 -0.000000450 0.000001913 -0.000000478 10 6 -0.000000001 0.000000138 0.000000087 11 6 0.000000014 -0.000000450 -0.000001734 12 6 0.000000340 -0.000001281 0.000001528 13 6 -0.000000100 0.000000790 -0.000000000 14 6 -0.000000261 0.000001073 -0.000003091 15 6 0.000000240 -0.000001096 -0.000001697 16 6 -0.000000176 -0.000000549 0.000000010 17 6 -0.000000318 0.000002372 0.000000682 18 6 -0.000000081 -0.000001643 -0.000001874 19 6 0.000000256 -0.000000157 0.000000137 20 6 -0.000000551 0.000002751 0.000000693 21 6 0.000000392 -0.000001169 0.000004344 22 6 0.000000561 -0.000003053 -0.000001898 23 6 -0.000000395 0.000001581 0.000000138 24 6 0.000000241 -0.000000732 -0.000001393 25 6 -0.000000233 0.000000516 0.000005534 26 6 0.000000402 -0.000001756 -0.000001896 27 6 -0.000000184 0.000001045 -0.000001041 28 6 0.000000079 -0.000001088 -0.000001545 29 6 -0.000000373 0.000001538 -0.000000462 30 6 -0.000000207 0.000000688 -0.000001077 31 6 -0.000000027 0.000001240 -0.000000721 32 1 0.000000197 -0.000001321 -0.000002129 33 1 0.000000260 -0.000001384 0.000001599 34 1 0.000000409 -0.000002502 0.000001034 35 1 -0.000000404 0.000002119 -0.000002634 36 1 -0.000000315 0.000001696 -0.000002961 37 1 -0.000000215 0.000000699 -0.000004318 38 1 -0.000000283 0.000001741 0.000001830 39 1 -0.000000614 0.000003214 0.000000724 40 1 0.000000158 -0.000001154 -0.000000232 41 1 -0.000000685 0.000004084 0.000000862 42 1 0.000000534 -0.000002756 0.000003583 43 1 0.000000711 -0.000004239 -0.000002256 44 1 -0.000000131 0.000001504 0.000006369 45 1 0.000000442 -0.000003020 -0.000002526 46 1 -0.000000268 0.000001584 -0.000000404 47 1 0.000000292 -0.000001795 -0.000002044 48 1 -0.000000495 0.000002858 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001759 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 0.000000076 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= 1.73D-11 DEPred=-4.47D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.75062525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826031D-03 Quartic linear search produced a step of -0.67236. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 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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 0.000021 0.000004 NO Predicted change in Energy=-2.608742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702634 2.596028 2 9 0 -3.549743 -0.996922 1.767327 3 9 0 -6.992068 -0.956236 -1.398036 4 8 0 -0.814855 0.235598 -1.266426 5 7 0 -2.117992 2.018919 0.700413 6 7 0 1.555444 -1.053183 0.250008 7 7 0 -1.848163 2.725555 -0.421927 8 7 0 -3.657546 3.572044 0.623992 9 7 0 8.632056 0.992272 -1.669894 10 6 0 -1.513918 -0.222739 -0.135139 11 6 0 -0.878890 -1.581463 0.288213 12 6 0 -1.366036 0.817225 1.003269 13 6 0 -2.998719 -0.432974 -0.467663 14 6 0 -0.818772 -2.562057 -0.887486 15 6 0 0.489167 -1.409258 0.897565 16 6 0 -3.943090 -0.804519 0.487830 17 6 0 -3.470890 -0.248767 -1.767168 18 6 0 2.658561 -0.984796 1.075106 19 6 0 -5.286274 -0.986582 0.208979 20 6 0 -4.810128 -0.420908 -2.100110 21 6 0 -3.202406 2.529634 1.300666 22 6 0 2.416981 -1.301275 2.383378 23 6 0 -5.695603 -0.786903 -1.100035 24 6 0 3.953517 -0.574081 0.498794 25 6 0 -2.798452 3.644449 -0.421786 26 6 0 5.151760 -0.726320 1.207615 27 6 0 3.989663 -0.017010 -0.785367 28 6 0 6.357021 -0.323108 0.655851 29 6 0 5.189566 0.387700 -1.348629 30 6 0 6.378879 0.237071 -0.626872 31 6 0 7.624960 0.654459 -1.203884 32 1 0 -1.530685 -1.998299 1.060825 33 1 0 -0.311719 1.081033 1.105870 34 1 0 -1.733451 0.429162 1.952133 35 1 0 -0.159699 -2.178720 -1.667185 36 1 0 -1.814756 -2.714483 -1.309961 37 1 0 -0.436478 -3.527466 -0.547858 38 1 0 -1.011850 1.182595 -1.366726 39 1 0 -2.757867 0.030834 -2.532851 40 1 0 -5.983277 -1.271811 0.986475 41 1 0 -5.164106 -0.275483 -3.113364 42 1 0 -3.611538 2.120414 2.212948 43 1 0 3.101841 -1.308145 3.218278 44 1 0 -2.866347 4.390514 -1.200273 45 1 0 5.152427 -1.174150 2.195089 46 1 0 3.063242 0.096686 -1.335573 47 1 0 7.280162 -0.445749 1.210609 48 1 0 5.209113 0.820696 -2.342275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600382 4.266425 6.292516 0.000000 5 N 5.073545 3.504784 6.083720 2.957509 0.000000 6 N 2.560130 5.326195 8.705482 3.094971 4.809866 7 N 5.960935 4.641664 6.400636 2.825029 1.353436 8 N 7.158802 4.711082 5.976032 4.773516 2.188211 9 N 9.348244 12.812791 15.747503 9.485751 11.056035 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372227 2.392219 3.829887 12 C 3.662986 2.939981 6.368961 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920978 4.117751 6.399132 2.823205 5.019436 15 C 1.745161 4.152024 7.838615 3.014777 4.311443 16 C 5.233946 1.352351 3.588283 3.734315 3.368675 17 C 6.250861 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246788 9.962524 4.363112 5.654924 19 C 6.542099 2.333259 2.343747 4.864580 4.394605 20 C 7.399413 4.108216 2.353794 4.133792 4.587295 21 C 5.942303 3.574215 5.813417 4.189626 1.340555 22 C 1.715644 6.006159 10.146346 5.111537 5.867030 23 C 7.497149 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621474 11.115297 5.148684 6.605113 25 C 7.097835 5.186423 6.301253 4.033404 2.089188 26 C 4.705954 8.723683 12.422352 6.530440 7.787354 27 C 4.968841 8.019920 11.038837 4.835144 6.607269 28 C 6.079921 9.991666 13.521002 7.446013 8.792777 29 C 6.287149 9.380931 12.255644 6.006909 7.762722 30 C 6.759634 10.287491 13.446222 7.222107 8.782567 31 C 8.190716 11.680288 14.706785 8.450434 10.020640 32 H 2.775465 2.361884 6.079358 3.304362 4.075888 33 H 3.335182 3.903873 7.419371 2.568209 2.075246 34 H 3.345026 2.316632 6.387175 3.352672 2.059612 35 H 4.387732 4.968392 6.946091 2.533529 5.201981 36 H 4.787809 3.928091 5.468432 3.115233 5.151568 37 H 3.827756 4.632079 7.092939 3.849696 5.928580 38 H 5.213106 4.584047 6.351266 0.972456 2.489187 39 H 6.457838 4.491645 4.493392 2.328316 3.849145 40 H 6.948562 2.570483 2.608283 5.836132 5.084404 41 H 8.352198 5.191126 2.597541 4.752722 5.393328 42 H 5.821953 3.149632 5.825200 4.845618 2.128084 43 H 2.452566 6.815107 11.105008 6.151115 6.682489 44 H 8.044084 6.188550 6.756362 4.634256 3.130033 45 H 4.439711 8.714479 12.666759 7.041159 8.080145 46 H 4.897775 7.386172 10.110480 3.881200 5.889432 47 H 6.780734 10.858203 14.517650 8.492893 9.729347 48 H 7.108159 9.844294 12.365998 6.147193 8.023725 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979102 2.254852 0.000000 9 N 7.612381 10.695638 12.765244 0.000000 10 C 3.202961 2.981007 4.424003 10.333079 0.000000 11 C 2.491290 4.471487 5.864496 10.045715 1.558402 12 C 3.549771 2.430094 3.603318 10.350763 1.548989 13 C 4.651894 3.361871 4.203086 11.779288 1.536036 14 C 3.034386 5.406961 6.926067 10.127368 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546890 16 C 5.509289 4.204497 4.387981 12.884817 2.574380 17 C 5.475411 3.645478 4.511218 12.166797 2.548321 18 C 1.379249 6.026472 7.801379 6.864872 4.410782 19 C 6.842166 5.098884 4.858607 14.183298 3.864265 20 C 6.814935 4.635706 4.969190 13.523109 3.842575 21 C 6.047942 2.199929 1.323503 12.298057 3.533849 22 C 2.314100 6.502042 7.984019 7.766372 4.791464 23 C 7.380461 5.253569 5.111396 14.448945 4.328487 24 C 2.458085 6.737567 8.668005 5.389379 5.515265 25 C 6.440145 1.321899 1.355337 11.800353 4.085014 26 C 3.735952 7.973064 9.819390 4.831778 6.818199 27 C 2.840964 6.460183 8.564311 4.832479 5.545676 28 C 4.873691 8.819354 10.745455 3.509287 7.911221 29 C 4.223579 7.473551 9.607428 3.509909 6.839729 30 C 5.069438 8.597603 10.649720 2.595193 7.921456 31 C 6.470616 9.728358 11.796117 1.159968 9.242877 32 H 3.327891 4.961264 5.978552 10.939910 2.140846 33 H 2.962040 2.720161 4.199036 9.365034 2.164534 34 H 3.988911 3.304957 3.917118 10.994541 2.197697 35 H 2.807878 5.334181 7.110254 9.346130 2.829653 36 H 4.068374 5.512144 6.830555 11.090783 2.771191 37 H 3.275122 6.411629 7.883626 10.194377 3.500348 38 H 3.768757 1.993186 4.083152 9.650547 1.934901 39 H 5.246337 3.541904 4.828587 11.462958 2.713067 40 H 7.577764 5.921293 5.385476 15.026322 4.725859 41 H 7.554432 5.219726 5.571446 13.929282 4.711314 42 H 6.373583 3.227732 2.152703 12.893982 3.924779 43 H 3.356631 7.350127 8.731317 7.731068 5.807645 44 H 7.161662 2.101098 2.150310 11.999245 4.923991 45 H 4.090997 8.429990 10.129676 5.633764 7.125679 46 H 2.471785 5.645139 7.815818 5.650268 4.742728 47 H 5.836448 9.800442 11.667058 3.491822 8.899248 48 H 4.855992 7.557868 9.746092 3.492574 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167461 3.088192 1.393861 3.839504 4.492047 17 C 3.566389 3.638966 1.394844 3.627517 4.912188 18 C 3.672707 4.410195 5.889776 4.293177 2.217647 19 C 4.448055 4.387811 2.448925 4.862399 5.831683 20 C 4.744007 4.798511 2.438489 4.688912 6.168097 21 C 4.829587 2.528447 3.456230 6.032830 5.413416 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194211 6.529097 24 C 4.940781 5.521582 7.020508 5.352435 3.585841 25 C 5.612395 3.475025 4.082596 6.531212 6.171635 26 C 6.159977 6.701190 8.326038 6.588371 4.722532 27 C 5.225217 5.707774 7.007956 5.441392 4.126025 28 C 7.353709 7.814517 9.423600 7.673774 5.972425 29 C 6.586578 6.977954 8.276329 6.709236 5.510734 30 C 7.537882 7.935846 9.402854 7.727175 6.302620 31 C 8.918586 9.259375 10.704536 9.041167 7.719751 32 H 1.093397 2.820920 2.634700 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624187 34 H 2.746183 1.089004 2.863493 4.224626 3.071145 35 H 2.167379 4.190735 3.542107 1.090530 2.755184 36 H 2.171114 4.245626 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224363 2.424009 2.714042 3.780128 3.754699 39 H 3.753459 3.880689 2.130287 3.631858 4.938101 40 H 5.161223 5.067866 3.424289 5.643454 6.474514 41 H 5.624889 5.706664 3.422490 5.391185 7.023709 42 H 4.987571 2.864246 3.752467 6.271982 5.568177 43 H 4.950375 5.420829 7.181151 5.813846 3.495998 44 H 6.467619 4.458131 4.880602 7.254560 7.021236 45 H 6.338681 6.919275 8.607019 6.861762 4.846116 46 H 4.581842 5.060422 6.146640 4.726493 3.725672 47 H 8.289198 8.740414 10.414997 8.629803 6.866146 48 H 7.053625 7.377349 8.512013 7.063628 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796354 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510825 4.147675 6.837619 4.230610 4.780769 22 C 6.655101 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769313 1.475714 9.253534 9.142167 25 C 4.683046 4.173651 7.310922 5.294674 4.836398 26 C 9.123622 9.133864 2.510061 10.488926 10.501120 27 C 8.072779 7.528446 2.483908 9.379328 8.906627 28 C 10.312724 10.122469 3.780505 11.670742 11.502613 29 C 9.391452 8.693892 3.763538 10.679795 10.060440 30 C 10.434103 9.927450 4.269714 11.758902 11.304744 31 C 11.781778 11.146793 5.704916 13.091569 12.513634 32 H 2.751932 3.850040 4.310124 3.981666 4.820210 33 H 4.138132 4.472480 3.618171 5.461286 5.724493 34 H 2.923808 4.160707 4.696619 4.203031 5.158414 35 H 4.565804 3.833889 4.109525 5.587751 4.990373 36 H 3.377843 3.005258 5.356391 4.164644 3.854488 37 H 4.558883 4.630793 4.321858 5.527153 5.584711 38 H 3.997520 2.873330 4.912437 5.045679 4.187600 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411919 4.634018 7.088805 4.058825 5.147563 43 H 7.572320 8.317316 2.212293 8.917386 9.574534 44 H 5.567534 4.712724 8.037159 6.062607 5.266666 45 H 9.261738 9.535062 2.740362 10.627620 10.875137 46 H 7.295592 6.557476 2.672965 8.559996 7.927319 47 H 11.252222 11.157557 4.654904 12.617887 12.535413 48 H 9.716668 8.764528 4.630725 10.951178 10.098783 21 22 23 24 25 21 C 0.000000 22 C 6.886628 0.000000 23 C 4.793623 8.843798 0.000000 24 C 7.841127 2.537993 9.782998 0.000000 25 C 2.091132 7.715561 5.337639 8.014521 0.000000 26 C 8.966715 3.031833 11.090275 1.400496 9.217615 27 C 7.909664 3.763457 9.720912 1.400251 7.721203 28 C 9.996828 4.411925 12.188683 2.421671 10.036209 29 C 9.057143 4.946487 10.951182 2.421943 8.676052 30 C 10.038539 5.208143 12.127057 2.794186 9.791613 31 C 11.270355 6.619395 13.398720 4.229411 10.871947 32 H 4.832634 4.221262 4.845961 5.693921 5.970425 33 H 3.239207 3.840993 6.110762 4.615212 3.884414 34 H 2.644659 4.517352 5.147154 5.954855 4.136157 35 H 6.343091 4.880189 5.736292 4.917811 6.513320 36 H 6.020109 5.791848 4.338272 6.412946 6.495578 37 H 6.910562 4.657285 5.956003 5.393517 7.551900 38 H 3.705136 5.655950 5.087985 5.587570 3.185213 39 H 4.597550 7.261051 3.369265 7.389145 4.185267 40 H 4.720482 8.515665 2.161347 9.973191 6.024611 41 H 5.585751 9.420154 2.144185 9.811620 5.311006 42 H 1.080328 6.933978 4.875621 8.211497 3.150495 43 H 7.625570 1.079879 9.813998 2.942753 8.520077 44 H 3.135364 8.552928 5.900880 8.604916 1.080400 45 H 9.182660 2.744864 11.344054 2.162148 9.658333 46 H 7.219927 4.025238 8.806451 2.146489 6.912387 47 H 10.897029 5.075218 13.184307 3.404368 10.998768 48 H 9.324438 5.884774 11.092356 3.404938 8.705341 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804009 6.148834 8.073796 7.527299 8.390852 33 H 5.755560 4.825387 6.829804 6.063778 6.962670 34 H 7.021081 6.359797 8.228123 7.669740 8.514580 35 H 6.211725 4.761071 7.162921 5.941601 7.047787 36 H 7.669636 6.422059 8.738480 7.660650 8.735785 37 H 6.492805 5.654241 7.607133 6.900879 7.786340 38 H 6.947033 5.176115 7.788339 6.252179 7.487608 39 H 8.782172 6.970305 9.663037 8.043098 9.335707 40 H 11.150584 10.206542 12.381128 11.534258 12.557967 41 H 11.193355 9.448697 12.122113 10.523907 11.818877 42 H 9.268763 8.446107 10.381114 9.651246 10.555567 43 H 2.929753 4.299352 4.258230 5.300105 5.283167 44 H 9.811725 8.161084 10.523020 8.996792 10.151556 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276944 3.312128 0.000000 34 H 9.878819 2.593860 1.778320 0.000000 35 H 8.297136 3.058463 4.282398 4.730455 0.000000 36 H 10.023436 2.492839 4.743554 4.531045 1.775913 37 H 9.105254 2.474572 4.897821 4.856645 1.774434 38 H 8.654475 4.034882 2.571814 3.478964 3.480643 39 H 10.486094 4.305562 4.508530 4.617702 3.518804 40 H 13.917339 4.512083 6.141393 4.678336 6.463626 41 H 12.964225 5.796007 6.571737 6.158342 5.545975 42 H 11.835652 4.756168 3.632456 2.540781 6.741897 43 H 6.623136 5.156667 4.671492 5.291636 5.938290 44 H 11.136680 6.907495 4.774629 5.187816 7.120308 45 H 4.583693 6.828599 6.010752 7.074246 6.644170 46 H 4.597578 5.588904 4.280180 5.824759 3.959140 47 H 2.675653 8.947841 7.744591 9.086284 8.163113 48 H 2.675796 8.059324 6.514374 8.172787 6.186791 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815213 0.000000 39 H 3.149870 4.689407 2.394781 0.000000 40 H 4.973077 6.181354 6.023019 4.948314 0.000000 41 H 4.518753 6.285513 4.734762 2.494156 4.297952 42 H 6.246242 7.042841 4.522383 5.255255 4.317010 43 H 6.830495 5.623956 6.644434 8.318926 9.355300 44 H 7.183235 8.308088 3.709126 4.560082 6.823419 45 H 7.949820 6.655654 7.499272 9.293985 11.201527 46 H 5.630115 5.099316 4.217410 5.943326 9.439503 47 H 9.706594 8.493275 8.834683 10.723929 13.291029 48 H 7.930820 7.348412 6.307381 8.008307 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043210 0.000000 43 H 10.463363 7.604944 0.000000 44 H 5.541764 4.166382 9.360427 0.000000 45 H 11.636930 9.362775 2.295598 10.334152 0.000000 46 H 8.425456 7.825610 4.765773 7.322247 4.294798 47 H 13.175187 11.234723 4.715170 11.495801 2.455000 48 H 10.459439 10.012153 6.316036 8.902855 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833684 0.0627302 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 3103.0273138782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851937935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 2.28D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000549 -0.000003355 -0.000002172 2 9 0.000000387 -0.000002206 -0.000000297 3 9 -0.000000278 0.000001940 0.000000427 4 8 -0.000000288 0.000001575 0.000000648 5 7 0.000000421 -0.000000989 0.000003323 6 7 -0.000000065 -0.000000403 -0.000001597 7 7 0.000000064 0.000000685 0.000003918 8 7 0.000000424 -0.000000802 0.000005445 9 7 -0.000000367 0.000001849 -0.000000472 10 6 0.000000000 0.000000216 0.000000154 11 6 0.000000016 -0.000000367 -0.000001770 12 6 0.000000265 -0.000001452 0.000001440 13 6 -0.000000044 0.000000602 0.000000277 14 6 -0.000000266 0.000001168 -0.000002992 15 6 0.000000291 -0.000001137 -0.000001877 16 6 -0.000000027 -0.000000597 -0.000000163 17 6 -0.000000430 0.000002383 0.000000508 18 6 0.000000129 -0.000001493 -0.000001763 19 6 0.000000033 -0.000000164 -0.000000046 20 6 -0.000000510 0.000002777 0.000000650 21 6 0.000000077 -0.000001436 0.000003963 22 6 0.000000501 -0.000003197 -0.000002024 23 6 -0.000000247 0.000001511 0.000000399 24 6 0.000000154 -0.000000768 -0.000001467 25 6 -0.000000233 0.000000600 0.000005447 26 6 0.000000242 -0.000001686 -0.000001895 27 6 -0.000000177 0.000000843 -0.000000819 28 6 0.000000153 -0.000001018 -0.000001755 29 6 -0.000000230 0.000001573 -0.000000503 30 6 -0.000000131 0.000000595 -0.000000958 31 6 -0.000000218 0.000001354 -0.000000733 32 1 0.000000198 -0.000001361 -0.000002092 33 1 0.000000286 -0.000001448 0.000001520 34 1 0.000000465 -0.000002442 0.000001082 35 1 -0.000000419 0.000002114 -0.000002654 36 1 -0.000000335 0.000001678 -0.000002965 37 1 -0.000000184 0.000000682 -0.000004321 38 1 -0.000000225 0.000001735 0.000001906 39 1 -0.000000557 0.000003291 0.000000738 40 1 0.000000206 -0.000001151 -0.000000220 41 1 -0.000000668 0.000004101 0.000000883 42 1 0.000000574 -0.000002800 0.000003635 43 1 0.000000677 -0.000004236 -0.000002247 44 1 -0.000000142 0.000001544 0.000006389 45 1 0.000000452 -0.000002970 -0.000002510 46 1 -0.000000304 0.000001599 -0.000000436 47 1 0.000000272 -0.000001767 -0.000002030 48 1 -0.000000490 0.000002829 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 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= -3.27D-11 DEPred=-2.61D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.18106867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 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-3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.677413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702627 2.596027 2 9 0 -3.549739 -0.996938 1.767324 3 9 0 -6.992067 -0.956239 -1.398036 4 8 0 -0.814855 0.235606 -1.266422 5 7 0 -2.117998 2.018920 0.700418 6 7 0 1.555447 -1.053179 0.250007 7 7 0 -1.848167 2.725560 -0.421919 8 7 0 -3.657565 3.572033 0.623987 9 7 0 8.632065 0.992251 -1.669898 10 6 0 -1.513918 -0.222735 -0.135136 11 6 0 -0.878888 -1.581458 0.288212 12 6 0 -1.366040 0.817227 1.003274 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818769 -2.562049 -0.887489 15 6 0 0.489169 -1.409252 0.897564 16 6 0 -3.943088 -0.804527 0.487829 17 6 0 -3.470892 -0.248754 -1.767165 18 6 0 2.658563 -0.984792 1.075105 19 6 0 -5.286272 -0.986592 0.208977 20 6 0 -4.810130 -0.420897 -2.100107 21 6 0 -3.202421 2.529626 1.300664 22 6 0 2.416982 -1.301270 2.383378 23 6 0 -5.695603 -0.786904 -1.100035 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798464 3.644446 -0.421785 26 6 0 5.151761 -0.726309 1.207620 27 6 0 3.989670 -0.017026 -0.785374 28 6 0 6.357024 -0.323102 0.655855 29 6 0 5.189574 0.387680 -1.348636 30 6 0 6.378885 0.237062 -0.626875 31 6 0 7.624967 0.654444 -1.203887 32 1 0 -1.530681 -1.998297 1.060824 33 1 0 -0.311723 1.081038 1.105874 34 1 0 -1.733454 0.429163 1.952137 35 1 0 -0.159699 -2.178708 -1.667189 36 1 0 -1.814753 -2.714478 -1.309962 37 1 0 -0.436470 -3.527458 -0.547865 38 1 0 -1.011847 1.182605 -1.366716 39 1 0 -2.757871 0.030855 -2.532846 40 1 0 -5.983274 -1.271830 0.986472 41 1 0 -5.164109 -0.275464 -3.113359 42 1 0 -3.611556 2.120402 2.212942 43 1 0 3.101842 -1.308140 3.218278 44 1 0 -2.866360 4.390510 -1.200272 45 1 0 5.152426 -1.174127 2.195100 46 1 0 3.063251 0.096663 -1.335584 47 1 0 7.280163 -0.445735 1.210618 48 1 0 5.209124 0.820665 -2.342288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600379 4.266424 6.292517 0.000000 5 N 5.073542 3.504793 6.083718 2.957507 0.000000 6 N 2.560130 5.326194 8.705483 3.094973 4.809871 7 N 5.960932 4.641673 6.400637 2.825028 1.353436 8 N 7.158801 4.711087 5.976013 4.773509 2.188211 9 N 9.348244 12.812796 15.747509 9.485758 11.056053 10 C 3.851190 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662983 2.939985 6.368960 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855145 14 C 3.920980 4.117743 6.399132 2.823204 5.019435 15 C 1.745161 4.152020 7.838616 3.014776 4.311444 16 C 5.233943 1.352351 3.588283 3.734316 3.368680 17 C 6.250862 3.613670 3.610466 2.745884 3.614089 18 C 2.534430 6.246786 9.962525 4.363113 5.654929 19 C 6.542097 2.333259 2.343746 4.864580 4.394608 20 C 7.399414 4.108215 2.353794 4.133793 4.587290 21 C 5.942303 3.574221 5.813403 4.189621 1.340555 22 C 1.715644 6.006156 10.146346 5.111536 5.867032 23 C 7.497148 3.587561 1.341007 4.989480 4.890147 24 C 3.981741 7.621475 11.115299 5.148687 6.605122 25 C 7.097833 5.186430 6.301244 4.033398 2.089188 26 C 4.705953 8.723681 12.422354 6.530442 7.787357 27 C 4.968842 8.019924 11.038842 4.835151 6.607288 28 C 6.079921 9.991665 13.521005 7.446016 8.792784 29 C 6.287149 9.380937 12.255649 6.006917 7.762743 30 C 6.759634 10.287494 13.446227 7.222113 8.782582 31 C 8.190716 11.680292 14.706791 8.450440 10.020656 32 H 2.775465 2.361876 6.079359 3.304361 4.075888 33 H 3.335179 3.903877 7.419371 2.568207 2.075246 34 H 3.345023 2.316638 6.387175 3.352672 2.059613 35 H 4.387735 4.968384 6.946088 2.533527 5.201979 36 H 4.787809 3.928080 5.468432 3.115235 5.151568 37 H 3.827758 4.632070 7.092941 3.849695 5.928580 38 H 5.213099 4.584050 6.351272 0.972456 2.489184 39 H 6.457840 4.491645 4.493391 2.328318 3.849135 40 H 6.948558 2.570483 2.608283 5.836133 5.084410 41 H 8.352200 5.191126 2.597541 4.752724 5.393319 42 H 5.821954 3.149636 5.825181 4.845613 2.128084 43 H 2.452566 6.815105 11.105007 6.151114 6.682491 44 H 8.044081 6.188557 6.756352 4.634250 3.130033 45 H 4.439709 8.714475 12.666760 7.041159 8.080142 46 H 4.897776 7.386179 10.110486 3.881211 5.889458 47 H 6.780733 10.858201 14.517653 8.492895 9.729350 48 H 7.108160 9.844302 12.366004 6.147203 8.023752 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612381 10.695657 12.765273 0.000000 10 C 3.202964 2.981007 4.423997 10.333086 0.000000 11 C 2.491290 4.471486 5.864492 10.045716 1.558402 12 C 3.549777 2.430094 3.603318 10.350777 1.548989 13 C 4.651896 3.361872 4.203075 11.779294 1.536036 14 C 3.034384 5.406960 6.926058 10.127363 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509289 4.204503 4.387977 12.884823 2.574380 17 C 5.475414 3.645472 4.511194 12.166804 2.548321 18 C 1.379250 6.026476 7.801387 6.864872 4.410784 19 C 6.842166 5.098889 4.858600 14.183304 3.864265 20 C 6.814938 4.635702 4.969164 13.523116 3.842576 21 C 6.047948 2.199929 1.323503 12.298082 3.533844 22 C 2.314101 6.502041 7.984025 7.766372 4.791464 23 C 7.380463 5.253570 5.111378 14.448951 4.328487 24 C 2.458086 6.737574 8.668018 5.389379 5.515269 25 C 6.440149 1.321899 1.355336 11.800378 4.085010 26 C 3.735953 7.973066 9.819399 4.831777 6.818201 27 C 2.840963 6.460202 8.564335 4.832479 5.545684 28 C 4.873692 8.819359 10.745468 3.509287 7.911225 29 C 4.223579 7.473572 9.607456 3.509909 6.839737 30 C 5.069438 8.597616 10.649742 2.595193 7.921462 31 C 6.470616 9.728374 11.796143 1.159968 9.242884 32 H 3.327891 4.961264 5.978548 10.939910 2.140846 33 H 2.962046 2.720159 4.199039 9.365049 2.164533 34 H 3.988916 3.304957 3.917119 10.994553 2.197698 35 H 2.807878 5.334178 7.110244 9.346127 2.829651 36 H 4.068374 5.512146 6.830545 11.090780 2.771192 37 H 3.275116 6.411628 7.883620 10.194364 3.500348 38 H 3.768756 1.993183 4.083147 9.650555 1.934901 39 H 5.246343 3.541893 4.828560 11.462967 2.713068 40 H 7.577763 5.921301 5.385474 15.026327 4.725859 41 H 7.554436 5.219719 5.571416 13.929290 4.711315 42 H 6.373590 3.227732 2.152703 12.894007 3.924773 43 H 3.356631 7.350126 8.731324 7.731069 5.807645 44 H 7.161665 2.101098 2.150310 11.999271 4.923986 45 H 4.090999 8.429985 10.129677 5.633763 7.125678 46 H 2.471783 5.645166 7.815848 5.650269 4.742739 47 H 5.836449 9.800443 11.667068 3.491821 8.899250 48 H 4.855991 7.557896 9.746126 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839499 4.492046 17 C 3.566393 3.638963 1.394844 3.627522 4.912191 18 C 3.672707 4.410200 5.889778 4.293175 2.217647 19 C 4.448053 4.387812 2.448925 4.862395 5.831682 20 C 4.744010 4.798508 2.438489 4.688916 6.168099 21 C 4.829584 2.528447 3.456220 6.032824 5.413417 22 C 3.915481 4.550162 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521590 7.020511 5.352433 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171634 26 C 6.159977 6.701193 8.326040 6.588372 4.722532 27 C 5.225217 5.707790 7.007962 5.441384 4.126025 28 C 7.353710 7.814523 9.423603 7.673774 5.972425 29 C 6.586578 6.977970 8.276336 6.709228 5.510734 30 C 7.537883 7.935858 9.402859 7.727171 6.302620 31 C 8.918586 9.259388 10.704542 9.041163 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071147 35 H 2.167379 4.190735 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424006 2.714046 3.780128 3.754695 39 H 3.753465 3.880685 2.130288 3.631868 4.938106 40 H 5.161219 5.067868 3.424289 5.643448 6.474512 41 H 5.624893 5.706661 3.422490 5.391192 7.023712 42 H 4.987567 2.864246 3.752456 6.271976 5.568179 43 H 4.950374 5.420830 7.181151 5.813846 3.495998 44 H 6.467615 4.458131 4.880595 7.254553 7.021235 45 H 6.338682 6.919273 8.607019 6.861768 4.846117 46 H 4.581841 5.060443 6.146648 4.726481 3.725672 47 H 8.289199 8.740417 10.414999 8.629805 6.866146 48 H 7.053625 7.377369 8.512022 7.063617 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510821 4.147656 6.837628 4.230604 4.780749 22 C 6.655099 7.280237 1.367515 8.010441 8.550312 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899977 7.769317 1.475714 9.253535 9.142172 25 C 4.683046 4.173634 7.310928 5.294674 4.836381 26 C 9.123623 9.133868 2.510061 10.488926 10.501124 27 C 8.072784 7.528452 2.483908 9.379333 8.906633 28 C 10.312725 10.122474 3.780505 11.670744 11.502618 29 C 9.391458 8.693899 3.763538 10.679800 10.060446 30 C 10.434107 9.927456 4.269714 11.758906 11.304750 31 C 11.781783 11.146800 5.704916 13.091573 12.513641 32 H 2.751929 3.850044 4.310124 3.981664 4.820213 33 H 4.138133 4.472477 3.618177 5.461288 5.724490 34 H 2.923811 4.160706 4.696623 4.203033 5.158413 35 H 4.565798 3.833890 4.109527 5.587745 4.990373 36 H 3.377836 3.005266 5.356390 4.164638 3.854494 37 H 4.558879 4.630799 4.321853 5.527150 5.584718 38 H 3.997524 2.873334 4.912435 5.045685 4.187604 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411911 4.633999 7.088815 4.058813 5.147541 43 H 7.572319 8.317318 2.212293 8.917385 9.574535 44 H 5.567535 4.712707 8.037164 6.062606 5.266648 45 H 9.261736 9.535065 2.740363 10.627618 10.875140 46 H 7.295599 6.557484 2.672965 8.560003 7.927325 47 H 11.252222 11.157561 4.654904 12.617888 12.535417 48 H 9.716676 8.764536 4.630725 10.951186 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793608 8.843798 0.000000 24 C 7.841140 2.537993 9.783001 0.000000 25 C 2.091132 7.715563 5.337630 8.014531 0.000000 26 C 8.966723 3.031831 11.090277 1.400496 9.217620 27 C 7.909687 3.763458 9.720917 1.400251 7.721226 28 C 9.996841 4.411924 12.188686 2.421671 10.036219 29 C 9.057169 4.946488 10.951188 2.421943 8.676078 30 C 10.038560 5.208143 12.127062 2.794186 9.791632 31 C 11.270378 6.619395 13.398726 4.229411 10.871969 32 H 4.832631 4.221261 4.845962 5.693921 5.970422 33 H 3.239210 3.840994 6.110761 4.615221 3.884415 34 H 2.644660 4.517354 5.147154 5.954862 4.136158 35 H 6.343084 4.880192 5.736289 4.917812 6.513312 36 H 6.020101 5.791848 4.338272 6.412945 6.495573 37 H 6.910557 4.657283 5.956005 5.393509 7.551894 38 H 3.705131 5.655945 5.087990 5.587570 3.185209 39 H 4.597530 7.261055 3.369265 7.389151 4.185244 40 H 4.720480 8.515663 2.161347 9.973192 6.024614 41 H 5.585728 9.420156 2.144185 9.811625 5.310984 42 H 1.080328 6.933985 4.875602 8.211511 3.150495 43 H 7.625577 1.079879 9.813998 2.942753 8.520081 44 H 3.135364 8.552930 5.900871 8.604926 1.080400 45 H 9.182661 2.744862 11.344055 2.162148 9.658332 46 H 7.219955 4.025240 8.806457 2.146489 6.912415 47 H 10.897038 5.075217 13.184309 3.404368 10.998774 48 H 9.324470 5.884775 11.092364 3.404938 8.705374 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755564 4.825406 6.829811 6.063797 6.962683 34 H 7.021083 6.359811 8.228128 7.669755 8.514590 35 H 6.211730 4.761064 7.162924 5.941594 7.047785 36 H 7.669638 6.422053 8.738481 7.660645 8.735783 37 H 6.492803 5.654225 7.607128 6.900863 7.786329 38 H 6.947030 5.176123 7.788338 6.252188 7.487613 39 H 8.782178 6.970313 9.663044 8.043106 9.335714 40 H 11.150583 10.206546 12.381128 11.534263 12.557970 41 H 11.193360 9.448702 12.122119 10.523914 11.818884 42 H 9.268773 8.446131 10.381128 9.651272 10.555588 43 H 2.929751 4.299354 4.258230 5.300107 5.283167 44 H 9.811730 8.161106 10.523030 8.996818 10.151575 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276958 3.312128 0.000000 34 H 9.878830 2.593861 1.778320 0.000000 35 H 8.297133 3.058463 4.282398 4.730456 0.000000 36 H 10.023433 2.492837 4.743555 4.531046 1.775913 37 H 9.105243 2.474573 4.897821 4.856647 1.774434 38 H 8.654481 4.034882 2.571807 3.478962 3.480641 39 H 10.486102 4.305568 4.508527 4.617700 3.518811 40 H 13.917343 4.512079 6.141395 4.678339 6.463619 41 H 12.964231 5.796012 6.571734 6.158340 5.545978 42 H 11.835675 4.756164 3.632461 2.540783 6.741890 43 H 6.623137 5.156666 4.671493 5.291637 5.938293 44 H 11.136703 6.907492 4.774629 5.187816 7.120299 45 H 4.583693 6.828599 6.010749 7.074243 6.644180 46 H 4.597578 5.588904 4.280206 5.824779 3.959126 47 H 2.675653 8.947841 7.744594 9.086286 8.163119 48 H 2.675796 8.059323 6.514397 8.172806 6.186781 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149884 4.689418 2.394783 0.000000 40 H 4.973068 6.181349 6.023024 4.948314 0.000000 41 H 4.518763 6.285523 4.734766 2.494155 4.297952 42 H 6.246233 7.042836 4.522378 5.255235 4.317003 43 H 6.830495 5.623954 6.644428 8.318929 9.355298 44 H 7.183229 8.308081 3.709121 4.560057 6.823423 45 H 7.949825 6.655658 7.499265 9.293990 11.201524 46 H 5.630106 5.099294 4.217424 5.943335 9.439509 47 H 9.706596 8.493274 8.834680 10.723935 13.291028 48 H 7.930812 7.348392 6.307394 8.008316 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043185 0.000000 43 H 10.463365 7.604953 0.000000 44 H 5.541739 4.166382 9.360429 0.000000 45 H 11.636934 9.362778 2.295593 10.334150 0.000000 46 H 8.425463 7.825637 4.765776 7.322275 4.294798 47 H 13.175192 11.234734 4.715167 11.495807 2.454999 48 H 10.459446 10.012184 6.316039 8.902889 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0273040191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851839148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000478 -0.000003354 -0.000002272 2 9 0.000000341 -0.000002200 -0.000000352 3 9 -0.000000303 0.000001930 0.000000428 4 8 -0.000000289 0.000001549 0.000000603 5 7 0.000000051 -0.000000792 0.000003105 6 7 0.000000073 -0.000000385 -0.000001513 7 7 -0.000000193 0.000000365 0.000004063 8 7 0.000000232 -0.000000720 0.000005560 9 7 -0.000000437 0.000001917 -0.000000470 10 6 -0.000000029 0.000000146 0.000000173 11 6 0.000000020 -0.000000403 -0.000001665 12 6 0.000000205 -0.000001173 0.000001472 13 6 -0.000000167 0.000000674 0.000000025 14 6 -0.000000252 0.000001101 -0.000003039 15 6 0.000000115 -0.000001226 -0.000001799 16 6 0.000000156 -0.000000489 -0.000000050 17 6 -0.000000304 0.000002289 0.000000688 18 6 0.000000212 -0.000001478 -0.000001729 19 6 0.000000068 -0.000000148 0.000000105 20 6 -0.000000394 0.000002759 0.000000620 21 6 0.000000590 -0.000001761 0.000004105 22 6 0.000000524 -0.000003173 -0.000002093 23 6 -0.000000342 0.000001553 0.000000259 24 6 0.000000129 -0.000000763 -0.000001484 25 6 0.000000128 0.000000669 0.000005355 26 6 0.000000309 -0.000001749 -0.000001976 27 6 -0.000000159 0.000000946 -0.000000834 28 6 0.000000088 -0.000001125 -0.000001554 29 6 -0.000000436 0.000001569 -0.000000517 30 6 -0.000000222 0.000000622 -0.000000953 31 6 0.000000054 0.000001332 -0.000000814 32 1 0.000000223 -0.000001346 -0.000002119 33 1 0.000000301 -0.000001466 0.000001608 34 1 0.000000433 -0.000002482 0.000001004 35 1 -0.000000407 0.000002108 -0.000002646 36 1 -0.000000334 0.000001694 -0.000002964 37 1 -0.000000202 0.000000682 -0.000004324 38 1 -0.000000308 0.000001776 0.000001804 39 1 -0.000000529 0.000003248 0.000000760 40 1 0.000000164 -0.000001129 -0.000000192 41 1 -0.000000689 0.000004065 0.000000877 42 1 0.000000550 -0.000002723 0.000003618 43 1 0.000000694 -0.000004225 -0.000002251 44 1 -0.000000144 0.000001610 0.000006364 45 1 0.000000462 -0.000003025 -0.000002529 46 1 -0.000000263 0.000001628 -0.000000406 47 1 0.000000280 -0.000001798 -0.000002067 48 1 -0.000000475 0.000002902 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000076 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= 3.00D-11 DEPred=-5.68D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.62591951D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87804 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00002 -0.00002 -2.84257 D6 -0.75684 -0.00000 0.00000 -0.00002 -0.00002 -0.75686 D7 1.35651 0.00000 0.00000 -0.00002 -0.00002 1.35650 D8 3.03735 0.00000 0.00000 0.00002 0.00002 3.03737 D9 0.00992 0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 -1.02817 D11 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0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.063468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702650 2.596021 2 9 0 -3.549741 -0.996880 1.767340 3 9 0 -6.992076 -0.956237 -1.398012 4 8 0 -0.814860 0.235579 -1.266446 5 7 0 -2.117977 2.018919 0.700395 6 7 0 1.555440 -1.053189 0.250005 7 7 0 -1.848166 2.725543 -0.421957 8 7 0 -3.657514 3.572062 0.623998 9 7 0 8.632049 0.992312 -1.669866 10 6 0 -1.513918 -0.222747 -0.135150 11 6 0 -0.878894 -1.581472 0.288205 12 6 0 -1.366022 0.817224 1.003250 13 6 0 -2.998722 -0.432977 -0.467664 14 6 0 -0.818776 -2.562068 -0.887491 15 6 0 0.489163 -1.409267 0.897559 16 6 0 -3.943091 -0.804498 0.487841 17 6 0 -3.470896 -0.248794 -1.767171 18 6 0 2.658556 -0.984805 1.075103 19 6 0 -5.286278 -0.986558 0.208997 20 6 0 -4.810136 -0.420935 -2.100105 21 6 0 -3.202369 2.529652 1.300671 22 6 0 2.416976 -1.301291 2.383374 23 6 0 -5.695610 -0.786904 -1.100020 24 6 0 3.953511 -0.574082 0.498796 25 6 0 -2.798443 3.644449 -0.421800 26 6 0 5.151757 -0.726350 1.207607 27 6 0 3.989655 -0.016972 -0.785348 28 6 0 6.357018 -0.323129 0.655850 29 6 0 5.189557 0.387748 -1.348603 30 6 0 6.378873 0.237090 -0.626856 31 6 0 7.624954 0.654488 -1.203861 32 1 0 -1.530689 -1.998303 1.060819 33 1 0 -0.311702 1.081029 1.105838 34 1 0 -1.733429 0.429168 1.952120 35 1 0 -0.159701 -2.178734 -1.667190 36 1 0 -1.814759 -2.714493 -1.309968 37 1 0 -0.436485 -3.527478 -0.547862 38 1 0 -1.011862 1.182574 -1.366755 39 1 0 -2.757873 0.030786 -2.532861 40 1 0 -5.983280 -1.271768 0.986502 41 1 0 -5.164116 -0.275530 -3.113361 42 1 0 -3.611485 2.120444 2.212965 43 1 0 3.101837 -1.308162 3.218274 44 1 0 -2.866349 4.390508 -1.200292 45 1 0 5.152426 -1.174213 2.195067 46 1 0 3.063232 0.096746 -1.335545 47 1 0 7.280161 -0.445793 1.210599 48 1 0 5.209103 0.820775 -2.342236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754636 4.676620 0.000000 4 O 4.600391 4.266425 6.292514 0.000000 5 N 5.073549 3.504763 6.083725 2.957511 0.000000 6 N 2.560130 5.326195 8.705481 3.094975 4.809854 7 N 5.960949 4.641639 6.400625 2.825031 1.353436 8 N 7.158800 4.711059 5.976063 4.773528 2.188210 9 N 9.348242 12.812778 15.747509 9.485752 11.055999 10 C 3.851196 2.891942 5.669484 1.406618 2.467405 11 C 2.834613 3.108539 6.372225 2.392219 3.829887 12 C 3.662990 2.939972 6.368965 2.406991 1.449562 13 C 5.014518 2.369990 4.133549 2.419560 2.855147 14 C 3.920975 4.117780 6.399137 2.823199 5.019437 15 C 1.745161 4.152027 7.838611 3.014782 4.311440 16 C 5.233942 1.352351 3.588283 3.734315 3.368665 17 C 6.250856 3.613671 3.610466 2.745882 3.614110 18 C 2.534430 6.246783 9.962521 4.363119 5.654912 19 C 6.542093 2.333259 2.343746 4.864578 4.394598 20 C 7.399406 4.108216 2.353794 4.133791 4.587309 21 C 5.942297 3.574196 5.813449 4.189637 1.340555 22 C 1.715645 6.006153 10.146340 5.111548 5.867027 23 C 7.497141 3.587561 1.341007 4.989477 4.890152 24 C 3.981740 7.621467 11.115296 5.148689 6.605094 25 C 7.097844 5.186397 6.301259 4.033413 2.089188 26 C 4.705954 8.723678 12.422350 6.530449 7.787349 27 C 4.968840 8.019908 11.038840 4.835142 6.607227 28 C 6.079920 9.991658 13.521002 7.446020 8.792765 29 C 6.287147 9.380918 12.255649 6.006908 7.762678 30 C 6.759632 10.287480 13.446226 7.222110 8.782538 31 C 8.190714 11.680277 14.706791 8.450436 10.020607 32 H 2.775464 2.361904 6.079350 3.304361 4.075891 33 H 3.335195 3.903868 7.419375 2.568207 2.075247 34 H 3.345021 2.316624 6.387183 3.352672 2.059611 35 H 4.387729 4.968415 6.946100 2.533523 5.201979 36 H 4.787806 3.928126 5.468439 3.115223 5.151571 37 H 3.827750 4.632111 7.092941 3.849692 5.928581 38 H 5.213123 4.584038 6.351256 0.972456 2.489191 39 H 6.457833 4.491646 4.493392 2.328315 3.849167 40 H 6.948556 2.570483 2.608282 5.836131 5.084392 41 H 8.352190 5.191126 2.597541 4.752721 5.393347 42 H 5.821938 3.149620 5.825249 4.845629 2.128084 43 H 2.452567 6.815100 11.105000 6.151127 6.682487 44 H 8.044095 6.188523 6.756360 4.634265 3.130033 45 H 4.439710 8.714477 12.666754 7.041171 8.080154 46 H 4.897773 7.386158 10.110485 3.881192 5.889374 47 H 6.780734 10.858197 14.517650 8.492903 9.729343 48 H 7.108157 9.844279 12.366006 6.147187 8.023668 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979091 2.254852 0.000000 9 N 7.612382 10.695619 12.765198 0.000000 10 C 3.202957 2.981005 4.424012 10.333071 0.000000 11 C 2.491290 4.471487 5.864503 10.045717 1.558402 12 C 3.549755 2.430095 3.603318 10.350730 1.548989 13 C 4.651893 3.361862 4.203103 11.779286 1.536036 14 C 3.034389 5.406958 6.926080 10.127380 2.553754 15 C 1.297330 4.929593 6.487173 8.869376 2.546890 16 C 5.509289 4.204477 4.387980 12.884812 2.574381 17 C 5.475409 3.645481 4.511259 12.166802 2.548320 18 C 1.379249 6.026476 7.801363 6.864871 4.410780 19 C 6.842166 5.098864 4.858613 14.183295 3.864265 20 C 6.814934 4.635706 4.969236 13.523117 3.842575 21 C 6.047926 2.199929 1.323503 12.298006 3.533858 22 C 2.314101 6.502054 7.984009 7.766369 4.791466 23 C 7.380461 5.253559 5.111424 14.448949 4.328487 24 C 2.458086 6.737564 8.667981 5.389378 5.515261 25 C 6.440142 1.321899 1.355336 11.800324 4.085019 26 C 3.735949 7.973077 9.819379 4.831778 6.818198 27 C 2.840968 6.460154 8.564264 4.832479 5.545666 28 C 4.873689 8.819360 10.745435 3.509288 7.911219 29 C 4.223582 7.473520 9.607376 3.509908 6.839718 30 C 5.069439 8.597590 10.649682 2.595194 7.921450 31 C 6.470617 9.728342 11.796075 1.159968 9.242871 32 H 3.327891 4.961264 5.978559 10.939912 2.140846 33 H 2.962019 2.720167 4.199032 9.364993 2.164533 34 H 3.988890 3.304957 3.917115 10.994501 2.197697 35 H 2.807881 5.334177 7.110267 9.346143 2.829653 36 H 4.068377 5.512138 6.830574 11.090795 2.771191 37 H 3.275127 6.411627 7.883638 10.194395 3.500348 38 H 3.768765 1.993188 4.083164 9.650549 1.934900 39 H 5.246334 3.541921 4.828639 11.462968 2.713066 40 H 7.577765 5.921268 5.385470 15.026317 4.725860 41 H 7.554431 5.219734 5.571505 13.929296 4.711314 42 H 6.373561 3.227732 2.152702 12.893920 3.924790 43 H 3.356631 7.350141 8.731304 7.731063 5.807647 44 H 7.161663 2.101098 2.150310 11.999224 4.923994 45 H 4.090992 8.430017 10.129680 5.633765 7.125681 46 H 2.471792 5.645090 7.815757 5.650268 4.742712 47 H 5.836446 9.800457 11.667047 3.491823 8.899248 48 H 4.855997 7.557820 9.746026 3.492573 7.152564 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910753 3.075946 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167467 3.088189 1.393862 3.839523 4.492048 17 C 3.566381 3.638973 1.394844 3.627507 4.912184 18 C 3.672706 4.410181 5.889774 4.293178 2.217647 19 C 4.448059 4.387810 2.448925 4.862416 5.831682 20 C 4.744000 4.798518 2.438489 4.688905 6.168092 21 C 4.829593 2.528447 3.456249 6.032842 5.413409 22 C 3.915481 4.550156 6.181599 4.770557 2.436343 23 C 5.075358 5.073687 2.792551 5.194216 6.529094 24 C 4.940782 5.521561 7.020506 5.352440 3.585841 25 C 5.612399 3.475026 4.082600 6.531218 6.171638 26 C 6.159974 6.701181 8.326038 6.588366 4.722529 27 C 5.225221 5.707734 7.007952 5.441411 4.126027 28 C 7.353707 7.814502 9.423599 7.673772 5.972424 29 C 6.586582 6.977913 8.276325 6.709255 5.510736 30 C 7.537883 7.935817 9.402852 7.727184 6.302620 31 C 8.918588 9.259345 10.704535 9.041178 7.719751 32 H 1.093397 2.820926 2.634696 2.149549 2.110313 33 H 2.842382 1.091654 3.462398 4.183616 2.624184 34 H 2.746182 1.089004 2.863497 4.224627 3.071133 35 H 2.167379 4.190730 3.542114 1.090530 2.755184 36 H 2.171114 4.245629 2.704913 1.092567 3.447441 37 H 2.163717 4.705998 4.018386 1.092479 2.726331 38 H 3.224364 2.424012 2.714034 3.780122 3.754709 39 H 3.753446 3.880698 2.130287 3.631836 4.938095 40 H 5.161230 5.067864 3.424289 5.643476 6.474515 41 H 5.624879 5.706673 3.422489 5.391172 7.023703 42 H 4.987578 2.864245 3.752494 6.271999 5.568166 43 H 4.950375 5.420826 7.181149 5.813845 3.495998 44 H 6.467623 4.458132 4.880602 7.254565 7.021242 45 H 6.338674 6.919277 8.607019 6.861746 4.846111 46 H 4.581848 5.060369 6.146634 4.726524 3.725676 47 H 8.289195 8.740405 10.414997 8.629797 6.866144 48 H 7.053631 7.377300 8.512009 7.063656 6.143874 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796353 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135186 2.424581 0.000000 21 C 3.510829 4.147713 6.837597 4.230622 4.780811 22 C 6.655096 7.280234 1.367515 8.010436 8.550307 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899971 7.769314 1.475714 9.253530 9.142169 25 C 4.683033 4.173674 7.310920 5.294663 4.836421 26 C 9.123619 9.133866 2.510061 10.488923 10.501121 27 C 8.072773 7.528448 2.483908 9.379325 8.906632 28 C 10.312720 10.122473 3.780504 11.670740 11.502617 29 C 9.391445 8.693896 3.763538 10.679792 10.060447 30 C 10.434098 9.927454 4.269713 11.758899 11.304750 31 C 11.781773 11.146799 5.704916 13.091566 12.513643 32 H 2.751937 3.850027 4.310123 3.981667 4.820197 33 H 4.138130 4.472484 3.618155 5.461286 5.724498 34 H 2.923808 4.160715 4.696596 4.203034 5.158423 35 H 4.565821 3.833885 4.109527 5.587768 4.990373 36 H 3.377868 3.005244 5.356392 4.164667 3.854478 37 H 4.558902 4.630781 4.321860 5.527169 5.584701 38 H 3.997510 2.873325 4.912451 5.045668 4.187592 39 H 3.350683 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839188 2.163316 8.901714 3.399786 1.083112 42 H 3.411936 4.634063 7.088774 4.058853 5.147616 43 H 7.572315 8.317315 2.212292 8.917378 9.574530 44 H 5.567518 4.712744 8.037163 6.062590 5.266684 45 H 9.261735 9.535062 2.740361 10.627616 10.875135 46 H 7.295584 6.557478 2.672965 8.559992 7.927324 47 H 11.252220 11.157560 4.654903 12.617885 12.535416 48 H 9.716661 8.764534 4.630725 10.951176 10.098793 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793653 8.843793 0.000000 24 C 7.841097 2.537993 9.782998 0.000000 25 C 2.091132 7.715565 5.337644 8.014512 0.000000 26 C 8.966696 3.031833 11.090274 1.400496 9.217621 27 C 7.909613 3.763454 9.720913 1.400251 7.721169 28 C 9.996802 4.411924 12.188684 2.421671 10.036209 29 C 9.057088 4.946484 10.951185 2.421943 8.676014 30 C 10.038496 5.208141 12.127060 2.794186 9.791592 31 C 11.270309 6.619393 13.398724 4.229411 10.871923 32 H 4.832642 4.221261 4.845954 5.693921 5.970428 33 H 3.239202 3.840993 6.110765 4.615185 3.884416 34 H 2.644656 4.517337 5.147161 5.954826 4.136156 35 H 6.343101 4.880188 5.736302 4.917816 6.513326 36 H 6.020129 5.791847 4.338280 6.412951 6.495585 37 H 6.910573 4.657283 5.956007 5.393524 7.551905 38 H 3.705146 5.655969 5.087975 5.587580 3.185222 39 H 4.597595 7.261051 3.369265 7.389148 4.185306 40 H 4.720483 8.515658 2.161347 9.973187 6.024590 41 H 5.585801 9.420151 2.144185 9.811623 5.311040 42 H 1.080328 6.933949 4.875666 8.211456 3.150494 43 H 7.625552 1.079879 9.813992 2.942750 8.520082 44 H 3.135364 8.552939 5.900879 8.604914 1.080400 45 H 9.182655 2.744867 11.344050 2.162148 9.658354 46 H 7.219863 4.025235 8.806453 2.146490 6.912334 47 H 10.897011 5.075219 13.184307 3.404368 10.998776 48 H 9.324371 5.884771 11.092362 3.404938 8.705286 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148837 8.073794 7.527301 8.390853 33 H 5.755550 4.825335 6.829786 6.063726 6.962633 34 H 7.021062 6.359753 8.228099 7.669695 8.514544 35 H 6.211719 4.761093 7.162919 5.941623 7.047797 36 H 7.669631 6.422076 8.738479 7.660668 8.735794 37 H 6.492798 5.654269 7.607132 6.900907 7.786354 38 H 6.947052 5.176110 7.788355 6.252174 7.487613 39 H 8.782176 6.970310 9.663042 8.043105 9.335714 40 H 11.150579 10.206537 12.381123 11.534253 12.557962 41 H 11.193357 9.448705 12.122119 10.523919 11.818887 42 H 9.268732 8.446049 10.381075 9.651184 10.555513 43 H 2.929754 4.299346 4.258229 5.300099 5.283162 44 H 9.811740 8.161057 10.523029 8.996761 10.151543 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276905 3.312136 0.000000 34 H 9.878781 2.593866 1.778320 0.000000 35 H 8.297148 3.058463 4.282387 4.730452 0.000000 36 H 10.023447 2.492840 4.743552 4.531052 1.775913 37 H 9.105271 2.474573 4.897818 4.856647 1.774434 38 H 8.654479 4.034883 2.571819 3.478967 3.480636 39 H 10.486103 4.305545 4.508536 4.617710 3.518787 40 H 13.917334 4.512089 6.141392 4.678337 6.463648 41 H 12.964237 5.795991 6.571744 6.158353 5.545969 42 H 11.835594 4.756179 3.632448 2.540777 6.741910 43 H 6.623131 5.156666 4.671494 5.291622 5.938289 44 H 11.136664 6.907497 4.774632 5.187815 7.120314 45 H 4.583694 6.828592 6.010759 7.074238 6.644153 46 H 4.597578 5.588909 4.280110 5.824706 3.959178 47 H 2.675653 8.947838 7.744582 9.086266 8.163106 48 H 2.675797 8.059329 6.514310 8.172735 6.186824 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979322 4.815208 0.000000 39 H 3.149839 4.689382 2.394781 0.000000 40 H 4.973107 6.181379 6.023007 4.948314 0.000000 41 H 4.518734 6.285495 4.734756 2.494156 4.297952 42 H 6.246271 7.042855 4.522393 5.255302 4.317028 43 H 6.830494 5.623954 6.644454 8.318926 9.355292 44 H 7.183238 8.308093 3.709134 4.560119 6.823394 45 H 7.949805 6.655631 7.499297 9.293985 11.201522 46 H 5.630144 5.099359 4.217391 5.943331 9.439498 47 H 9.706587 8.493267 8.834703 10.723934 13.291025 48 H 7.930847 7.348451 6.307366 8.008316 11.862911 41 42 43 44 45 41 H 0.000000 42 H 6.043270 0.000000 43 H 10.463360 7.604911 0.000000 44 H 5.541794 4.166382 9.360438 0.000000 45 H 11.636927 9.362757 2.295607 10.334182 0.000000 46 H 8.425466 7.825543 4.765766 7.322200 4.294798 47 H 13.175191 11.234690 4.715170 11.495820 2.455001 48 H 10.459455 10.012081 6.316028 8.902805 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833681 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273905676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852705085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1607 720. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003519 -0.000002205 2 9 0.000000422 -0.000002176 -0.000000461 3 9 -0.000000479 0.000001957 0.000000369 4 8 -0.000000207 0.000001853 0.000000477 5 7 0.000000403 -0.000000755 0.000003329 6 7 -0.000000023 -0.000000333 -0.000001666 7 7 0.000000148 0.000000710 0.000004079 8 7 0.000000221 -0.000000458 0.000005549 9 7 -0.000000159 0.000001827 -0.000000523 10 6 -0.000000198 0.000000230 0.000000276 11 6 0.000000036 -0.000000274 -0.000001755 12 6 0.000000163 -0.000001449 0.000001359 13 6 -0.000000075 0.000000559 0.000000619 14 6 -0.000000264 0.000001206 -0.000002841 15 6 0.000000221 -0.000001193 -0.000001850 16 6 0.000000204 -0.000000618 -0.000000183 17 6 -0.000000479 0.000002289 0.000000350 18 6 0.000000372 -0.000001538 -0.000001689 19 6 -0.000000192 -0.000000185 -0.000000204 20 6 -0.000000512 0.000002828 0.000000597 21 6 0.000000193 -0.000001847 0.000003939 22 6 0.000000381 -0.000003042 -0.000002101 23 6 -0.000000004 0.000001447 0.000000600 24 6 -0.000000001 -0.000000801 -0.000001575 25 6 -0.000000077 0.000000308 0.000005192 26 6 0.000000144 -0.000001666 -0.000001930 27 6 -0.000000179 0.000000700 -0.000000513 28 6 0.000000281 -0.000000918 -0.000001967 29 6 -0.000000031 0.000001640 -0.000000567 30 6 -0.000000047 0.000000481 -0.000000837 31 6 -0.000000601 0.000001414 -0.000000667 32 1 0.000000151 -0.000001416 -0.000002118 33 1 0.000000246 -0.000001427 0.000001464 34 1 0.000000514 -0.000002502 0.000001112 35 1 -0.000000426 0.000002100 -0.000002641 36 1 -0.000000380 0.000001690 -0.000002977 37 1 -0.000000189 0.000000668 -0.000004294 38 1 -0.000000105 0.000001697 0.000001912 39 1 -0.000000596 0.000003337 0.000000786 40 1 0.000000244 -0.000001145 -0.000000215 41 1 -0.000000664 0.000004116 0.000000919 42 1 0.000000549 -0.000002824 0.000003663 43 1 0.000000624 -0.000004246 -0.000002218 44 1 -0.000000163 0.000001578 0.000006368 45 1 0.000000467 -0.000002941 -0.000002526 46 1 -0.000000327 0.000001614 -0.000000457 47 1 0.000000217 -0.000001762 -0.000002063 48 1 -0.000000481 0.000002787 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000083 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= 1.14D-11 DEPred=-5.06D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.18158270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14825999D-03 Quartic linear search produced a step of -0.62726. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.761728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702644 2.596024 2 9 0 -3.549738 -0.996916 1.767332 3 9 0 -6.992073 -0.956233 -1.398021 4 8 0 -0.814857 0.235591 -1.266432 5 7 0 -2.117984 2.018920 0.700406 6 7 0 1.555443 -1.053185 0.250007 7 7 0 -1.848156 2.725553 -0.421936 8 7 0 -3.657541 3.572043 0.623980 9 7 0 8.632055 0.992287 -1.669881 10 6 0 -1.513918 -0.222742 -0.135142 11 6 0 -0.878892 -1.581466 0.288210 12 6 0 -1.366030 0.817225 1.003263 13 6 0 -2.998721 -0.432974 -0.467662 14 6 0 -0.818774 -2.562060 -0.887488 15 6 0 0.489166 -1.409261 0.897562 16 6 0 -3.943089 -0.804516 0.487836 17 6 0 -3.470895 -0.248768 -1.767165 18 6 0 2.658560 -0.984801 1.075104 19 6 0 -5.286275 -0.986578 0.208989 20 6 0 -4.810134 -0.420909 -2.100103 21 6 0 -3.202400 2.529635 1.300657 22 6 0 2.416980 -1.301285 2.383375 23 6 0 -5.695607 -0.786901 -1.100025 24 6 0 3.953515 -0.574082 0.498795 25 6 0 -2.798447 3.644446 -0.421798 26 6 0 5.151759 -0.726327 1.207614 27 6 0 3.989661 -0.017001 -0.785361 28 6 0 6.357020 -0.323111 0.655853 29 6 0 5.189564 0.387713 -1.348620 30 6 0 6.378878 0.237079 -0.626866 31 6 0 7.624959 0.654471 -1.203874 32 1 0 -1.530685 -1.998301 1.060823 33 1 0 -0.311711 1.081031 1.105857 34 1 0 -1.733441 0.429166 1.952130 35 1 0 -0.159704 -2.178721 -1.667190 36 1 0 -1.814759 -2.714489 -1.309960 37 1 0 -0.436476 -3.527468 -0.547863 38 1 0 -1.011848 1.182590 -1.366731 39 1 0 -2.757874 0.030830 -2.532850 40 1 0 -5.983276 -1.271804 0.986488 41 1 0 -5.164116 -0.275485 -3.113356 42 1 0 -3.611531 2.120417 2.212940 43 1 0 3.101841 -1.308158 3.218275 44 1 0 -2.866343 4.390508 -1.200288 45 1 0 5.152426 -1.174165 2.195084 46 1 0 3.063241 0.096700 -1.335566 47 1 0 7.280161 -0.445758 1.210610 48 1 0 5.209111 0.820719 -2.342263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600386 4.266424 6.292516 0.000000 5 N 5.073549 3.504785 6.083722 2.957508 0.000000 6 N 2.560131 5.326192 8.705482 3.094973 4.809860 7 N 5.960941 4.641665 6.400638 2.825029 1.353436 8 N 7.158806 4.711078 5.976025 4.773512 2.188211 9 N 9.348243 12.812785 15.747508 9.485753 11.056020 10 C 3.851194 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108524 6.372227 2.392219 3.829887 12 C 3.662989 2.939981 6.368962 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855147 14 C 3.920976 4.117756 6.399136 2.823201 5.019435 15 C 1.745161 4.152021 7.838614 3.014778 4.311442 16 C 5.233943 1.352351 3.588283 3.734315 3.368677 17 C 6.250861 3.613670 3.610466 2.745883 3.614096 18 C 2.534430 6.246783 9.962524 4.363116 5.654919 19 C 6.542095 2.333259 2.343746 4.864580 4.394607 20 C 7.399412 4.108216 2.353794 4.133792 4.587296 21 C 5.942307 3.574212 5.813412 4.189623 1.340555 22 C 1.715644 6.006154 10.146344 5.111542 5.867031 23 C 7.497146 3.587561 1.341007 4.989479 4.890150 24 C 3.981741 7.621469 11.115298 5.148687 6.605105 25 C 7.097841 5.186422 6.301250 4.033401 2.089188 26 C 4.705954 8.723678 12.422352 6.530444 7.787349 27 C 4.968841 8.019914 11.038840 4.835146 6.607255 28 C 6.079920 9.991660 13.521003 7.446017 8.792770 29 C 6.287148 9.380926 12.255648 6.006911 7.762706 30 C 6.759633 10.287485 13.446226 7.222110 8.782555 31 C 8.190715 11.680283 14.706790 8.450436 10.020626 32 H 2.775464 2.361885 6.079356 3.304361 4.075891 33 H 3.335189 3.903874 7.419372 2.568206 2.075246 34 H 3.345026 2.316634 6.387178 3.352672 2.059612 35 H 4.387733 4.968394 6.946091 2.533522 5.201976 36 H 4.787806 3.928096 5.468437 3.115232 5.151571 37 H 3.827751 4.632086 7.092945 3.849692 5.928580 38 H 5.213108 4.584047 6.351270 0.972456 2.489185 39 H 6.457840 4.491645 4.493391 2.328316 3.849144 40 H 6.948557 2.570483 2.608283 5.836132 5.084406 41 H 8.352197 5.191126 2.597541 4.752723 5.393328 42 H 5.821955 3.149627 5.825194 4.845615 2.128084 43 H 2.452566 6.815102 11.105005 6.151121 6.682491 44 H 8.044090 6.188549 6.756359 4.634253 3.130034 45 H 4.439710 8.714474 12.666758 7.041164 8.080144 46 H 4.897775 7.386167 10.110485 3.881200 5.889414 47 H 6.780734 10.858197 14.517652 8.492897 9.729341 48 H 7.108158 9.844289 12.366004 6.147193 8.023705 6 7 8 9 10 6 N 0.000000 7 N 5.129800 0.000000 8 N 6.979096 2.254852 0.000000 9 N 7.612382 10.695625 12.765230 0.000000 10 C 3.202960 2.981008 4.424000 10.333077 0.000000 11 C 2.491290 4.471487 5.864494 10.045717 1.558402 12 C 3.549765 2.430094 3.603318 10.350751 1.548989 13 C 4.651894 3.361872 4.203080 11.779289 1.536036 14 C 3.034388 5.406960 6.926063 10.127373 2.553754 15 C 1.297330 4.929588 6.487173 8.869376 2.546891 16 C 5.509288 4.204499 4.387976 12.884816 2.574380 17 C 5.475413 3.645478 4.511209 12.166802 2.548321 18 C 1.379249 6.026470 7.801376 6.864872 4.410782 19 C 6.842165 5.098886 4.858602 14.183298 3.864265 20 C 6.814937 4.635707 4.969181 13.523116 3.842575 21 C 6.047936 2.199929 1.323503 12.298042 3.533846 22 C 2.314101 6.502045 7.984022 7.766371 4.791466 23 C 7.380462 5.253572 5.111388 14.448949 4.328487 24 C 2.458086 6.737561 8.667999 5.389379 5.515265 25 C 6.440141 1.321899 1.355336 11.800340 4.085012 26 C 3.735951 7.973062 9.819387 4.831778 6.818199 27 C 2.840965 6.460170 8.564297 4.832479 5.545674 28 C 4.873691 8.819348 10.745449 3.509287 7.911221 29 C 4.223580 7.473536 9.607412 3.509909 6.839726 30 C 5.069438 8.597592 10.649709 2.595193 7.921455 31 C 6.470616 9.728346 11.796104 1.159968 9.242876 32 H 3.327891 4.961266 5.978551 10.939911 2.140847 33 H 2.962030 2.720159 4.199038 9.365018 2.164533 34 H 3.988903 3.304957 3.917118 10.994525 2.197698 35 H 2.807883 5.334175 7.110246 9.346140 2.829650 36 H 4.068377 5.512147 6.830553 11.090791 2.771193 37 H 3.275120 6.411628 7.883624 10.194379 3.500348 38 H 3.768754 1.993185 4.083149 9.650543 1.934901 39 H 5.246340 3.541904 4.828578 11.462967 2.713067 40 H 7.577762 5.921295 5.385472 15.026320 4.725859 41 H 7.554435 5.219728 5.571437 13.929292 4.711314 42 H 6.373576 3.227732 2.152703 12.893966 3.924775 43 H 3.356631 7.350131 8.731321 7.731066 5.807647 44 H 7.161658 2.101098 2.150310 11.999233 4.923989 45 H 4.090996 8.429991 10.129678 5.633764 7.125679 46 H 2.471786 5.645122 7.815800 5.650269 4.742725 47 H 5.836448 9.800438 11.667056 3.491821 8.899248 48 H 4.855993 7.557848 9.746071 3.492574 7.152574 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839507 4.492046 17 C 3.566390 3.638966 1.394844 3.627519 4.912189 18 C 3.672707 4.410191 5.889776 4.293177 2.217647 19 C 4.448055 4.387812 2.448925 4.862403 5.831682 20 C 4.744007 4.798511 2.438489 4.688914 6.168097 21 C 4.829585 2.528447 3.456225 6.032827 5.413413 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075360 5.073684 2.792551 5.194214 6.529097 24 C 4.940782 5.521575 7.020508 5.352437 3.585841 25 C 5.612393 3.475025 4.082593 6.531208 6.171634 26 C 6.159976 6.701185 8.326039 6.588371 4.722531 27 C 5.225219 5.707761 7.007956 5.441397 4.126025 28 C 7.353709 7.814510 9.423601 7.673775 5.972425 29 C 6.586580 6.977940 8.276329 6.709243 5.510734 30 C 7.537883 7.935835 9.402854 7.727179 6.302620 31 C 8.918587 9.259364 10.704537 9.041172 7.719751 32 H 1.093397 2.820923 2.634699 2.149549 2.110313 33 H 2.842381 1.091653 3.462397 4.183617 2.624185 34 H 2.746184 1.089004 2.863496 4.224628 3.071142 35 H 2.167379 4.190731 3.542106 1.090530 2.755187 36 H 2.171114 4.245629 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726328 38 H 3.224362 2.424007 2.714044 3.780125 3.754698 39 H 3.753459 3.880689 2.130288 3.631859 4.938103 40 H 5.161223 5.067867 3.424289 5.643458 6.474512 41 H 5.624889 5.706664 3.422489 5.391187 7.023710 42 H 4.987569 2.864246 3.752462 6.271980 5.568174 43 H 4.950375 5.420830 7.181151 5.813844 3.495998 44 H 6.467617 4.458131 4.880599 7.254556 7.021235 45 H 6.338679 6.919273 8.607019 6.861759 4.846115 46 H 4.581844 5.060406 6.146640 4.726502 3.725673 47 H 8.289198 8.740409 10.414997 8.629803 6.866145 48 H 7.053627 7.377333 8.512014 7.063637 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796356 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147668 6.837615 4.230606 4.780762 22 C 6.655098 7.280237 1.367515 8.010439 8.550311 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769316 1.475714 9.253532 9.142171 25 C 4.683044 4.173645 7.310921 5.294673 4.836393 26 C 9.123620 9.133867 2.510061 10.488924 10.501123 27 C 8.072777 7.528450 2.483908 9.379328 8.906632 28 C 10.312722 10.122474 3.780504 11.670741 11.502617 29 C 9.391450 8.693897 3.763538 10.679795 10.060446 30 C 10.434101 9.927455 4.269714 11.758902 11.304750 31 C 11.781776 11.146798 5.704916 13.091569 12.513641 32 H 2.751932 3.850039 4.310123 3.981665 4.820208 33 H 4.138133 4.472479 3.618165 5.461287 5.724492 34 H 2.923811 4.160709 4.696611 4.203034 5.158416 35 H 4.565804 3.833888 4.109530 5.587752 4.990372 36 H 3.377848 3.005263 5.356392 4.164650 3.854492 37 H 4.558889 4.630796 4.321854 5.527160 5.584716 38 H 3.997522 2.873334 4.912436 5.045682 4.187604 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411913 4.634011 7.088800 4.058818 5.147555 43 H 7.572317 8.317318 2.212293 8.917382 9.574534 44 H 5.567532 4.712719 8.037158 6.062605 5.266661 45 H 9.261735 9.535065 2.740362 10.627617 10.875139 46 H 7.295590 6.557481 2.672965 8.559997 7.927324 47 H 11.252220 11.157561 4.654904 12.617886 12.535417 48 H 9.716667 8.764534 4.630725 10.951179 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793617 8.843796 0.000000 24 C 7.841120 2.537993 9.782999 0.000000 25 C 2.091132 7.715564 5.337636 8.014516 0.000000 26 C 8.966711 3.031832 11.090275 1.400496 9.217614 27 C 7.909650 3.763456 9.720915 1.400251 7.721191 28 C 9.996822 4.411924 12.188685 2.421671 10.036206 29 C 9.057127 4.946486 10.951186 2.421943 8.676037 30 C 10.038527 5.208142 12.127060 2.794186 9.791603 31 C 11.270342 6.619394 13.398724 4.229411 10.871935 32 H 4.832634 4.221260 4.845960 5.693921 5.970425 33 H 3.239209 3.840995 6.110762 4.615202 3.884415 34 H 2.644660 4.517348 5.147157 5.954844 4.136157 35 H 6.343085 4.880192 5.736293 4.917818 6.513312 36 H 6.020109 5.791847 4.338278 6.412950 6.495577 37 H 6.910561 4.657280 5.956009 5.393515 7.551897 38 H 3.705133 5.655952 5.087988 5.587568 3.185211 39 H 4.597544 7.261055 3.369265 7.389150 4.185261 40 H 4.720478 8.515660 2.161347 9.973188 6.024609 41 H 5.585744 9.420155 2.144185 9.811625 5.311001 42 H 1.080328 6.933977 4.875614 8.211489 3.150495 43 H 7.625573 1.079879 9.813996 2.942752 8.520083 44 H 3.135364 8.552933 5.900877 8.604912 1.080400 45 H 9.182660 2.744864 11.344053 2.162148 9.658337 46 H 7.219909 4.025238 8.806454 2.146489 6.912369 47 H 10.897025 5.075218 13.184308 3.404368 10.998766 48 H 9.324418 5.884773 11.092361 3.404938 8.705320 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755554 4.825369 6.829795 6.063760 6.962655 34 H 7.021072 6.359782 8.228112 7.669724 8.514566 35 H 6.211730 4.761081 7.162927 5.941611 7.047795 36 H 7.669637 6.422066 8.738483 7.660659 8.735791 37 H 6.492800 5.654244 7.607130 6.900883 7.786340 38 H 6.947032 5.176109 7.788337 6.252173 7.487604 39 H 8.782178 6.970312 9.663044 8.043106 9.335714 40 H 11.150580 10.206540 12.381125 11.534257 12.557965 41 H 11.193360 9.448704 12.122119 10.523916 11.818885 42 H 9.268758 8.446093 10.381106 9.651230 10.555554 43 H 2.929752 4.299350 4.258229 5.300104 5.283165 44 H 9.811725 8.161073 10.523018 8.996778 10.151547 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276928 3.312131 0.000000 34 H 9.878804 2.593865 1.778320 0.000000 35 H 8.297145 3.058463 4.282392 4.730454 0.000000 36 H 10.023443 2.492837 4.743554 4.531050 1.775913 37 H 9.105256 2.474574 4.897818 4.856648 1.774434 38 H 8.654470 4.034882 2.571808 3.478963 3.480636 39 H 10.486102 4.305561 4.508529 4.617703 3.518802 40 H 13.917337 4.512082 6.141394 4.678339 6.463628 41 H 12.964234 5.796005 6.571736 6.158344 5.545974 42 H 11.835637 4.756168 3.632460 2.540782 6.741891 43 H 6.623134 5.156665 4.671496 5.291632 5.938293 44 H 11.136669 6.907495 4.774630 5.187816 7.120299 45 H 4.583693 6.828596 6.010751 7.074240 6.644172 46 H 4.597578 5.588906 4.280158 5.824743 3.959153 47 H 2.675653 8.947840 7.744584 9.086274 8.163118 48 H 2.675797 8.059326 6.514352 8.172769 6.186804 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815209 0.000000 39 H 3.149873 4.689408 2.394785 0.000000 40 H 4.973083 6.181362 6.023021 4.948314 0.000000 41 H 4.518757 6.285517 4.734766 2.494155 4.297952 42 H 6.246242 7.042841 4.522380 5.255248 4.317004 43 H 6.830493 5.623950 6.644436 8.318930 9.355295 44 H 7.183233 8.308084 3.709124 4.560075 6.823418 45 H 7.949818 6.655646 7.499273 9.293989 11.201522 46 H 5.630126 5.099322 4.217401 5.943333 9.439502 47 H 9.706595 8.493271 8.834682 10.723935 13.291025 48 H 7.930832 7.348419 6.307372 8.008315 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463364 7.604945 0.000000 44 H 5.541757 4.166382 9.360434 0.000000 45 H 11.636932 9.362774 2.295599 10.334158 0.000000 46 H 8.425464 7.825592 4.765772 7.322230 4.294798 47 H 13.175192 11.234717 4.715169 11.495802 2.455000 48 H 10.459449 10.012133 6.316034 8.902835 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0275927383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854726386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 -0.000003 -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 4.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3341 2933. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003377 -0.000002265 2 9 0.000000388 -0.000002237 -0.000000423 3 9 -0.000000312 0.000001924 0.000000420 4 8 -0.000000248 0.000001666 0.000000561 5 7 0.000000092 -0.000000946 0.000003127 6 7 0.000000072 -0.000000427 -0.000001561 7 7 0.000000014 0.000000532 0.000003796 8 7 0.000000280 -0.000000805 0.000005495 9 7 -0.000000243 0.000001890 -0.000000532 10 6 0.000000009 0.000000161 0.000000141 11 6 0.000000041 -0.000000379 -0.000001702 12 6 0.000000340 -0.000001300 0.000001489 13 6 -0.000000063 0.000000713 0.000000220 14 6 -0.000000235 0.000001105 -0.000002992 15 6 0.000000146 -0.000001249 -0.000001778 16 6 0.000000039 -0.000000506 0.000000062 17 6 -0.000000403 0.000002263 0.000000488 18 6 0.000000228 -0.000001475 -0.000001730 19 6 0.000000021 -0.000000180 -0.000000008 20 6 -0.000000479 0.000002779 0.000000645 21 6 0.000000326 -0.000001424 0.000004169 22 6 0.000000487 -0.000003088 -0.000002074 23 6 -0.000000237 0.000001535 0.000000318 24 6 0.000000092 -0.000000771 -0.000001471 25 6 -0.000000030 0.000000565 0.000005534 26 6 0.000000267 -0.000001721 -0.000001957 27 6 -0.000000155 0.000000915 -0.000000772 28 6 0.000000148 -0.000000984 -0.000001730 29 6 -0.000000185 0.000001525 -0.000000511 30 6 -0.000000055 0.000000633 -0.000001042 31 6 -0.000000469 0.000001260 -0.000000614 32 1 0.000000169 -0.000001349 -0.000002122 33 1 0.000000286 -0.000001426 0.000001606 34 1 0.000000412 -0.000002510 0.000001038 35 1 -0.000000414 0.000002108 -0.000002629 36 1 -0.000000366 0.000001702 -0.000002977 37 1 -0.000000215 0.000000682 -0.000004307 38 1 -0.000000299 0.000001750 0.000001825 39 1 -0.000000526 0.000003304 0.000000771 40 1 0.000000196 -0.000001150 -0.000000211 41 1 -0.000000678 0.000004090 0.000000903 42 1 0.000000563 -0.000002780 0.000003628 43 1 0.000000676 -0.000004236 -0.000002232 44 1 -0.000000129 0.000001548 0.000006366 45 1 0.000000454 -0.000002957 -0.000002508 46 1 -0.000000280 0.000001582 -0.000000437 47 1 0.000000242 -0.000001759 -0.000002047 48 1 -0.000000485 0.000002803 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 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= -3.27D-11 DEPred=-2.76D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.02917351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 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0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-8.716586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702629 2.596022 2 9 0 -3.549737 -0.996917 1.767329 3 9 0 -6.992070 -0.956249 -1.398025 4 8 0 -0.814860 0.235604 -1.266434 5 7 0 -2.117997 2.018922 0.700411 6 7 0 1.555447 -1.053178 0.250004 7 7 0 -1.848185 2.725552 -0.421937 8 7 0 -3.657555 3.572044 0.624004 9 7 0 8.632070 0.992253 -1.669883 10 6 0 -1.513919 -0.222734 -0.135144 11 6 0 -0.878889 -1.581458 0.288205 12 6 0 -1.366034 0.817230 1.003263 13 6 0 -2.998721 -0.432971 -0.467665 14 6 0 -0.818769 -2.562049 -0.887495 15 6 0 0.489168 -1.409251 0.897559 16 6 0 -3.943088 -0.804517 0.487832 17 6 0 -3.470896 -0.248768 -1.767169 18 6 0 2.658562 -0.984792 1.075104 19 6 0 -5.286273 -0.986585 0.208985 20 6 0 -4.810134 -0.420914 -2.100107 21 6 0 -3.202402 2.529638 1.300678 22 6 0 2.416979 -1.301271 2.383376 23 6 0 -5.695605 -0.786910 -1.100029 24 6 0 3.953520 -0.574080 0.498795 25 6 0 -2.798476 3.644444 -0.421787 26 6 0 5.151761 -0.726323 1.207618 27 6 0 3.989671 -0.017010 -0.785366 28 6 0 6.357025 -0.323116 0.655857 29 6 0 5.189577 0.387696 -1.348625 30 6 0 6.378888 0.237063 -0.626866 31 6 0 7.624972 0.654445 -1.203875 32 1 0 -1.530682 -1.998295 1.060817 33 1 0 -0.311717 1.081042 1.105855 34 1 0 -1.733441 0.429167 1.952130 35 1 0 -0.159697 -2.178709 -1.667194 36 1 0 -1.814752 -2.714478 -1.309969 37 1 0 -0.436472 -3.527458 -0.547870 38 1 0 -1.011859 1.182600 -1.366734 39 1 0 -2.757876 0.030832 -2.532853 40 1 0 -5.983273 -1.271815 0.986484 41 1 0 -5.164115 -0.275492 -3.113360 42 1 0 -3.611519 2.120423 2.212968 43 1 0 3.101838 -1.308142 3.218277 44 1 0 -2.866385 4.390504 -1.200278 45 1 0 5.152425 -1.174153 2.195093 46 1 0 3.063252 0.096690 -1.335573 47 1 0 7.280164 -0.445761 1.210617 48 1 0 5.209128 0.820693 -2.342271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447538 0.000000 3 F 8.754636 4.676621 0.000000 4 O 4.600385 4.266424 6.292516 0.000000 5 N 5.073543 3.504779 6.083722 2.957510 0.000000 6 N 2.560130 5.326193 8.705483 3.094979 4.809869 7 N 5.960940 4.641652 6.400622 2.825027 1.353436 8 N 7.158796 4.711074 5.976038 4.773521 2.188211 9 N 9.348243 12.812792 15.747518 9.485767 11.056052 10 C 3.851191 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108524 6.372225 2.392220 3.829887 12 C 3.662983 2.939980 6.368963 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920978 4.117756 6.399132 2.823203 5.019436 15 C 1.745161 4.152020 7.838612 3.014781 4.311444 16 C 5.233938 1.352351 3.588283 3.734316 3.368673 17 C 6.250857 3.613670 3.610466 2.745884 3.614098 18 C 2.534430 6.246783 9.962524 4.363121 5.654927 19 C 6.542090 2.333259 2.343746 4.864580 4.394604 20 C 7.399408 4.108216 2.353794 4.133793 4.587298 21 C 5.942294 3.574212 5.813432 4.189632 1.340555 22 C 1.715644 6.006150 10.146341 5.111544 5.867031 23 C 7.497141 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621471 11.115301 5.148696 6.605121 25 C 7.097836 5.186410 6.301242 4.033405 2.089188 26 C 4.705953 8.723678 12.422354 6.530452 7.787362 27 C 4.968842 8.019921 11.038848 4.835158 6.607280 28 C 6.079920 9.991662 13.521008 7.446026 8.792788 29 C 6.287149 9.380934 12.255658 6.006925 7.762736 30 C 6.759633 10.287490 13.446234 7.222123 8.782581 31 C 8.190715 11.680289 14.706799 8.450449 10.020655 32 H 2.775463 2.361884 6.079352 3.304361 4.075888 33 H 3.335187 3.903874 7.419373 2.568204 2.075247 34 H 3.345015 2.316635 6.387182 3.352672 2.059612 35 H 4.387734 4.968395 6.946091 2.533526 5.201980 36 H 4.787808 3.928097 5.468432 3.115231 5.151568 37 H 3.827756 4.632084 7.092937 3.849694 5.928580 38 H 5.213110 4.584044 6.351266 0.972456 2.489189 39 H 6.457837 4.491645 4.493391 2.328317 3.849148 40 H 6.948551 2.570484 2.608283 5.836133 5.084402 41 H 8.352194 5.191126 2.597541 4.752723 5.393331 42 H 5.821937 3.149637 5.825230 4.845625 2.128084 43 H 2.452566 6.815098 11.105001 6.151122 6.682490 44 H 8.044087 6.188535 6.756341 4.634256 3.130033 45 H 4.439709 8.714471 12.666757 7.041169 8.080150 46 H 4.897776 7.386176 10.110494 3.881215 5.889444 47 H 6.780733 10.858198 14.517655 8.492906 9.729357 48 H 7.108159 9.844299 12.366016 6.147209 8.023741 6 7 8 9 10 6 N 0.000000 7 N 5.129816 0.000000 8 N 6.979107 2.254852 0.000000 9 N 7.612382 10.695674 12.765270 0.000000 10 C 3.202964 2.981002 4.424005 10.333088 0.000000 11 C 2.491290 4.471484 5.864497 10.045717 1.558402 12 C 3.549771 2.430094 3.603318 10.350770 1.548989 13 C 4.651897 3.361859 4.203088 11.779300 1.536036 14 C 3.034386 5.406956 6.926069 10.127367 2.553754 15 C 1.297330 4.929593 6.487175 8.869377 2.546891 16 C 5.509290 4.204484 4.387979 12.884825 2.574380 17 C 5.475416 3.645465 4.511225 12.166815 2.548321 18 C 1.379249 6.026488 7.801383 6.864872 4.410786 19 C 6.842166 5.098869 4.858607 14.183308 3.864265 20 C 6.814939 4.635693 4.969199 13.523128 3.842576 21 C 6.047943 2.199929 1.323503 12.298070 3.533853 22 C 2.314101 6.502054 7.984018 7.766371 4.791466 23 C 7.380463 5.253555 5.111401 14.448960 4.328487 24 C 2.458086 6.737589 8.668015 5.389378 5.515271 25 C 6.440155 1.321899 1.355336 11.800392 4.085012 26 C 3.735952 7.973088 9.819399 4.831777 6.818204 27 C 2.840965 6.460208 8.564327 4.832479 5.545684 28 C 4.873691 8.819382 10.745469 3.509287 7.911228 29 C 4.223581 7.473581 9.607449 3.509909 6.839738 30 C 5.069439 8.597633 10.649739 2.595193 7.921465 31 C 6.470616 9.728392 11.796140 1.159968 9.242886 32 H 3.327891 4.961260 5.978551 10.939911 2.140846 33 H 2.962039 2.720164 4.199035 9.365038 2.164533 34 H 3.988904 3.304957 3.917117 10.994538 2.197698 35 H 2.807880 5.334176 7.110257 9.346132 2.829652 36 H 4.068375 5.512136 6.830558 11.090784 2.771191 37 H 3.275119 6.411625 7.883628 10.194369 3.500348 38 H 3.768767 1.993184 4.083159 9.650571 1.934901 39 H 5.246344 3.541895 4.828597 11.462980 2.713067 40 H 7.577763 5.921279 5.385474 15.026328 4.725859 41 H 7.554437 5.219714 5.571459 13.929305 4.711314 42 H 6.373578 3.227732 2.152703 12.893983 3.924786 43 H 3.356631 7.350141 8.731315 7.731067 5.807646 44 H 7.161675 2.101098 2.150310 11.999297 4.923986 45 H 4.090997 8.430011 10.129681 5.633763 7.125682 46 H 2.471787 5.645163 7.815835 5.650268 4.742737 47 H 5.836448 9.800470 11.667072 3.491821 8.899254 48 H 4.855993 7.557899 9.746116 3.492574 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839507 4.492045 17 C 3.566388 3.638967 1.394844 3.627516 4.912189 18 C 3.672707 4.410195 5.889778 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862401 5.831680 20 C 4.744005 4.798513 2.438489 4.688910 6.168096 21 C 4.829589 2.528447 3.456237 6.032834 5.413414 22 C 3.915481 4.550159 6.181600 4.770558 2.436343 23 C 5.075358 5.073686 2.792551 5.194210 6.529095 24 C 4.940782 5.521584 7.020513 5.352435 3.585841 25 C 5.612393 3.475025 4.082588 6.531209 6.171638 26 C 6.159977 6.701192 8.326042 6.588370 4.722531 27 C 5.225220 5.707778 7.007965 5.441392 4.126026 28 C 7.353710 7.814520 9.423606 7.673773 5.972425 29 C 6.586581 6.977959 8.276340 6.709237 5.510735 30 C 7.537884 7.935851 9.402863 7.727174 6.302620 31 C 8.918588 9.259381 10.704547 9.041166 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624189 34 H 2.746182 1.089004 2.863498 4.224626 3.071139 35 H 2.167379 4.190733 3.542108 1.090530 2.755186 36 H 2.171114 4.245627 2.704909 1.092567 3.447441 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424009 2.714040 3.780126 3.754704 39 H 3.753457 3.880691 2.130288 3.631856 4.938103 40 H 5.161222 5.067868 3.424289 5.643456 6.474511 41 H 5.624887 5.706666 3.422490 5.391183 7.023709 42 H 4.987575 2.864245 3.752484 6.271991 5.568172 43 H 4.950374 5.420828 7.181149 5.813846 3.495998 44 H 6.467616 4.458131 4.880589 7.254555 7.021241 45 H 6.338680 6.919275 8.607020 6.861761 4.846115 46 H 4.581846 5.060426 6.146651 4.726495 3.725674 47 H 8.289198 8.740417 10.415002 8.629802 6.866145 48 H 7.053629 7.377355 8.512027 7.063629 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796359 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756148 1.390698 8.135191 2.424581 0.000000 21 C 3.510830 4.147688 6.837617 4.230619 4.780784 22 C 6.655096 7.280237 1.367515 8.010436 8.550310 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899977 7.769322 1.475714 9.253535 9.142176 25 C 4.683033 4.173644 7.310936 5.294661 4.836390 26 C 9.123622 9.133872 2.510061 10.488925 10.501127 27 C 8.072785 7.528460 2.483908 9.379336 8.906641 28 C 10.312726 10.122481 3.780504 11.670744 11.502624 29 C 9.391459 8.693909 3.763538 10.679804 10.060457 30 C 10.434109 9.927465 4.269714 11.758908 11.304759 31 C 11.781784 11.146810 5.704916 13.091577 12.513652 32 H 2.751930 3.850035 4.310123 3.981662 4.820204 33 H 4.138133 4.472479 3.618173 5.461288 5.724493 34 H 2.923813 4.160712 4.696610 4.203037 5.158420 35 H 4.565806 3.833889 4.109528 5.587753 4.990373 36 H 3.377847 3.005256 5.356391 4.164647 3.854486 37 H 4.558886 4.630791 4.321854 5.527154 5.584709 38 H 3.997518 2.873329 4.912449 5.045678 4.187599 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411935 4.634040 7.088795 4.058848 5.147590 43 H 7.572314 8.317317 2.212293 8.917378 9.574533 44 H 5.567517 4.712711 8.037177 6.062587 5.266650 45 H 9.261734 9.535067 2.740362 10.627615 10.875141 46 H 7.295600 6.557492 2.672965 8.560006 7.927335 47 H 11.252222 11.157567 4.654904 12.617888 12.535423 48 H 9.716679 8.764548 4.630725 10.951191 10.098804 21 22 23 24 25 21 C 0.000000 22 C 6.886621 0.000000 23 C 4.793636 8.843794 0.000000 24 C 7.841129 2.537993 9.783003 0.000000 25 C 2.091132 7.715570 5.337628 8.014541 0.000000 26 C 8.966715 3.031832 11.090278 1.400496 9.217637 27 C 7.909672 3.763457 9.720923 1.400251 7.721229 28 C 9.996832 4.411924 12.188689 2.421671 10.036237 29 C 9.057154 4.946487 10.951196 2.421943 8.676084 30 C 10.038548 5.208143 12.127068 2.794186 9.791645 31 C 11.270366 6.619394 13.398733 4.229411 10.871983 32 H 4.832635 4.221260 4.845956 5.693920 5.970421 33 H 3.239205 3.840997 6.110763 4.615214 3.884417 34 H 2.644658 4.517342 5.147161 5.954847 4.136156 35 H 6.343095 4.880192 5.736293 4.917814 6.513318 36 H 6.020117 5.791848 4.338273 6.412947 6.495573 37 H 6.910566 4.657283 5.956003 5.393512 7.551897 38 H 3.705142 5.655959 5.087984 5.587586 3.185216 39 H 4.597564 7.261056 3.369265 7.389157 4.185265 40 H 4.720488 8.515657 2.161347 9.973190 6.024596 41 H 5.585768 9.420155 2.144185 9.811630 5.310999 42 H 1.080328 6.933961 4.875648 8.211489 3.150494 43 H 7.625562 1.079879 9.813993 2.942752 8.520087 44 H 3.135364 8.552942 5.900861 8.604944 1.080400 45 H 9.182656 2.744863 11.344053 2.162148 9.658352 46 H 7.219936 4.025239 8.806464 2.146489 6.912411 47 H 10.897032 5.075218 13.184311 3.404368 10.998796 48 H 9.324452 5.884774 11.092374 3.404938 8.705375 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804007 6.148836 8.073794 7.527300 8.390852 33 H 5.755564 4.825388 6.829808 6.063780 6.962673 34 H 7.021072 6.359793 8.228116 7.669737 8.514576 35 H 6.211728 4.761074 7.162923 5.941604 7.047789 36 H 7.669636 6.422061 8.738480 7.660653 8.735786 37 H 6.492799 5.654236 7.607126 6.900874 7.786333 38 H 6.947049 5.176134 7.788358 6.252200 7.487629 39 H 8.782185 6.970322 9.663052 8.043118 9.335725 40 H 11.150580 10.206547 12.381127 11.534265 12.557971 41 H 11.193364 9.448713 12.122126 10.523927 11.818895 42 H 9.268752 8.446107 10.381106 9.651247 10.555564 43 H 2.929752 4.299351 4.258229 5.300105 5.283166 44 H 9.811756 8.161118 10.523058 8.996833 10.151598 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276947 3.312133 0.000000 34 H 9.878816 2.593863 1.778320 0.000000 35 H 8.297138 3.058463 4.282393 4.730454 0.000000 36 H 10.023437 2.492838 4.743553 4.531049 1.775913 37 H 9.105247 2.474572 4.897820 4.856646 1.774434 38 H 8.654497 4.034882 2.571810 3.478965 3.480640 39 H 10.486114 4.305558 4.508529 4.617706 3.518803 40 H 13.917344 4.512079 6.141395 4.678342 6.463629 41 H 12.964245 5.796001 6.571737 6.158348 5.545974 42 H 11.835651 4.756172 3.632452 2.540780 6.741904 43 H 6.623135 5.156665 4.671497 5.291625 5.938293 44 H 11.136728 6.907489 4.774633 5.187815 7.120304 45 H 4.583693 6.828595 6.010756 7.074236 6.644173 46 H 4.597578 5.588907 4.280179 5.824757 3.959143 47 H 2.675653 8.947839 7.744596 9.086276 8.163115 48 H 2.675796 8.059326 6.514375 8.172786 6.186794 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815211 0.000000 39 H 3.149866 4.689404 2.394781 0.000000 40 H 4.973081 6.181357 6.023017 4.948314 0.000000 41 H 4.518750 6.285510 4.734761 2.494155 4.297952 42 H 6.246257 7.042848 4.522390 5.255275 4.317031 43 H 6.830494 5.623954 6.644443 8.318930 9.355290 44 H 7.183226 8.308083 3.709127 4.560073 6.823399 45 H 7.949819 6.655648 7.499286 9.293994 11.201519 46 H 5.630120 5.099313 4.217429 5.943345 9.439511 47 H 9.706593 8.493268 8.834702 10.723943 13.291026 48 H 7.930824 7.348407 6.307403 8.008330 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043238 0.000000 43 H 10.463363 7.604924 0.000000 44 H 5.541748 4.166382 9.360443 0.000000 45 H 11.636935 9.362759 2.295597 10.334179 0.000000 46 H 8.425474 7.825613 4.765773 7.322277 4.294798 47 H 13.175199 11.234713 4.715168 11.495840 2.455000 48 H 10.459463 10.012159 6.316036 8.902899 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0269596318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848395564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 4.11D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3390 3118. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000540 -0.000003408 -0.000002164 2 9 0.000000349 -0.000002210 -0.000000334 3 9 -0.000000339 0.000001969 0.000000414 4 8 -0.000000246 0.000001505 0.000000636 5 7 0.000000236 -0.000000902 0.000003214 6 7 -0.000000010 -0.000000402 -0.000001573 7 7 -0.000000046 0.000000674 0.000004289 8 7 0.000000140 -0.000000784 0.000005407 9 7 -0.000000454 0.000001915 -0.000000455 10 6 -0.000000078 0.000000211 0.000000150 11 6 0.000000014 -0.000000372 -0.000001716 12 6 0.000000273 -0.000001218 0.000001434 13 6 -0.000000136 0.000000584 0.000000251 14 6 -0.000000239 0.000001150 -0.000002990 15 6 0.000000233 -0.000001136 -0.000001907 16 6 0.000000160 -0.000000532 -0.000000195 17 6 -0.000000389 0.000002319 0.000000568 18 6 0.000000218 -0.000001445 -0.000001724 19 6 0.000000001 -0.000000150 0.000000003 20 6 -0.000000409 0.000002790 0.000000610 21 6 0.000000382 -0.000001792 0.000003952 22 6 0.000000504 -0.000003226 -0.000002110 23 6 -0.000000266 0.000001509 0.000000429 24 6 0.000000094 -0.000000770 -0.000001507 25 6 0.000000126 0.000000696 0.000005285 26 6 0.000000227 -0.000001781 -0.000001968 27 6 -0.000000178 0.000000881 -0.000000740 28 6 0.000000115 -0.000001082 -0.000001609 29 6 -0.000000403 0.000001597 -0.000000549 30 6 -0.000000200 0.000000597 -0.000000909 31 6 0.000000075 0.000001377 -0.000000851 32 1 0.000000192 -0.000001366 -0.000002092 33 1 0.000000294 -0.000001473 0.000001597 34 1 0.000000437 -0.000002496 0.000001018 35 1 -0.000000407 0.000002105 -0.000002657 36 1 -0.000000330 0.000001691 -0.000002961 37 1 -0.000000192 0.000000677 -0.000004318 38 1 -0.000000296 0.000001743 0.000001868 39 1 -0.000000530 0.000003283 0.000000762 40 1 0.000000190 -0.000001131 -0.000000199 41 1 -0.000000689 0.000004099 0.000000886 42 1 0.000000505 -0.000002808 0.000003591 43 1 0.000000684 -0.000004231 -0.000002245 44 1 -0.000000140 0.000001632 0.000006387 45 1 0.000000462 -0.000003008 -0.000002522 46 1 -0.000000281 0.000001607 -0.000000432 47 1 0.000000286 -0.000001772 -0.000002045 48 1 -0.000000479 0.000002887 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000089 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= -4.09D-12 DEPred=-8.72D-12 R= 4.70D-01 Trust test= 4.70D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.60099459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84256 -0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75685 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35650 -0.00000 0.00000 0.00001 0.00001 1.35652 D8 3.03736 0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00993 D10 -1.02817 -0.00000 0.00000 -0.00003 -0.00003 -1.02820 D11 1.05800 -0.00000 0.00000 -0.00002 -0.00002 1.05798 D12 3.12130 -0.00000 0.00000 -0.00002 -0.00002 3.12128 D13 1.97292 -0.00000 0.00000 -0.00004 -0.00004 1.97288 D14 -2.22409 -0.00000 0.00000 -0.00004 -0.00004 -2.22413 D15 -0.16080 -0.00000 0.00000 -0.00004 -0.00004 -0.16083 D16 -0.01610 0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 0.00000 0.00000 0.00001 0.00001 -3.02890 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 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0.00000 3.13449 D84 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D90 0.21672 0.00000 0.00000 0.00001 0.00001 0.21672 D91 0.22980 0.00000 0.00000 0.00001 0.00001 0.22981 D92 -2.91015 0.00000 0.00000 0.00001 0.00001 -2.91014 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13059 0.00000 0.00000 0.00001 0.00001 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.482424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702657 2.596028 2 9 0 -3.549745 -0.996913 1.767334 3 9 0 -6.992073 -0.956210 -1.398026 4 8 0 -0.814852 0.235578 -1.266427 5 7 0 -2.117972 2.018916 0.700406 6 7 0 1.555440 -1.053196 0.250010 7 7 0 -1.848122 2.725555 -0.421927 8 7 0 -3.657525 3.572040 0.623959 9 7 0 8.632034 0.992325 -1.669887 10 6 0 -1.513916 -0.222751 -0.135137 11 6 0 -0.878895 -1.581477 0.288218 12 6 0 -1.366027 0.817216 1.003268 13 6 0 -2.998719 -0.432977 -0.467659 14 6 0 -0.818782 -2.562073 -0.887478 15 6 0 0.489165 -1.409274 0.897567 16 6 0 -3.943091 -0.804511 0.487837 17 6 0 -3.470889 -0.248771 -1.767164 18 6 0 2.658558 -0.984810 1.075105 19 6 0 -5.286278 -0.986564 0.208987 20 6 0 -4.810129 -0.420903 -2.100104 21 6 0 -3.202399 2.529628 1.300639 22 6 0 2.416982 -1.301296 2.383376 23 6 0 -5.695606 -0.786887 -1.100027 24 6 0 3.953510 -0.574084 0.498793 25 6 0 -2.798411 3.644450 -0.421802 26 6 0 5.151756 -0.726326 1.207608 27 6 0 3.989649 -0.016998 -0.785360 28 6 0 6.357014 -0.323100 0.655847 29 6 0 5.189549 0.387727 -1.348621 30 6 0 6.378865 0.237096 -0.626870 31 6 0 7.624942 0.654500 -1.203879 32 1 0 -1.530689 -1.998308 1.060833 33 1 0 -0.311707 1.081016 1.105869 34 1 0 -1.733447 0.429160 1.952132 35 1 0 -0.159711 -2.178738 -1.667181 36 1 0 -1.814767 -2.714501 -1.309949 37 1 0 -0.436485 -3.527482 -0.547851 38 1 0 -1.011835 1.182577 -1.366725 39 1 0 -2.757865 0.030822 -2.532848 40 1 0 -5.983283 -1.271784 0.986486 41 1 0 -5.164107 -0.275478 -3.113358 42 1 0 -3.611548 2.120405 2.212911 43 1 0 3.101844 -1.308166 3.218275 44 1 0 -2.866291 4.390518 -1.200287 45 1 0 5.152428 -1.174169 2.195077 46 1 0 3.063227 0.096701 -1.335562 47 1 0 7.280157 -0.445743 1.210600 48 1 0 5.209091 0.820737 -2.342262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447556 0.000000 3 F 8.754651 4.676620 0.000000 4 O 4.600384 4.266425 6.292514 0.000000 5 N 5.073552 3.504787 6.083720 2.957507 0.000000 6 N 2.560131 5.326195 8.705480 3.094963 4.809852 7 N 5.960936 4.641676 6.400656 2.825033 1.353436 8 N 7.158813 4.711078 5.976009 4.773503 2.188211 9 N 9.348243 12.812779 15.747489 9.485732 11.055985 10 C 3.851196 2.891941 5.669484 1.406618 2.467404 11 C 2.834613 3.108528 6.372231 2.392218 3.829887 12 C 3.662992 2.939981 6.368959 2.406992 1.449562 13 C 5.014524 2.369989 4.133549 2.419560 2.855148 14 C 3.920975 4.117757 6.399139 2.823202 5.019435 15 C 1.745161 4.152027 7.838617 3.014775 4.311441 16 C 5.233952 1.352351 3.588283 3.734315 3.368677 17 C 6.250863 3.613671 3.610466 2.745882 3.614096 18 C 2.534430 6.246788 9.962523 4.363106 5.654910 19 C 6.542106 2.333259 2.343746 4.864579 4.394606 20 C 7.399417 4.108216 2.353794 4.133790 4.587295 21 C 5.942317 3.574206 5.813389 4.189615 1.340555 22 C 1.715645 6.006163 10.146348 5.111535 5.867026 23 C 7.497154 3.587561 1.341007 4.989477 4.890149 24 C 3.981741 7.621471 11.115292 5.148672 6.605088 25 C 7.097840 5.186431 6.301261 4.033399 2.089188 26 C 4.705955 8.723682 12.422349 6.530430 7.787333 27 C 4.968840 8.019910 11.038827 4.835127 6.607230 28 C 6.079921 9.991662 13.520996 7.446000 8.792747 29 C 6.287147 9.380920 12.255631 6.006890 7.762676 30 C 6.759633 10.287482 13.446212 7.222091 8.782527 31 C 8.190716 11.680278 14.706773 8.450416 10.020594 32 H 2.775465 2.361890 6.079364 3.304362 4.075892 33 H 3.335184 3.903872 7.419371 2.568211 2.075247 34 H 3.345037 2.316630 6.387171 3.352672 2.059612 35 H 4.387731 4.968394 6.946091 2.533522 5.201975 36 H 4.787805 3.928095 5.468440 3.115235 5.151572 37 H 3.827749 4.632089 7.092951 3.849692 5.928580 38 H 5.213104 4.584048 6.351270 0.972456 2.489183 39 H 6.457839 4.491645 4.493392 2.328314 3.849144 40 H 6.948569 2.570483 2.608283 5.836132 5.084405 41 H 8.352201 5.191126 2.597541 4.752720 5.393327 42 H 5.821973 3.149608 5.825150 4.845604 2.128084 43 H 2.452566 6.815112 11.105010 6.151113 6.682486 44 H 8.044086 6.188562 6.756380 4.634253 3.130034 45 H 4.439712 8.714483 12.666760 7.041152 8.080133 46 H 4.897773 7.386160 10.110468 3.881180 5.889388 47 H 6.780735 10.858201 14.517646 8.492881 9.729320 48 H 7.108157 9.844279 12.365982 6.147171 8.023671 6 7 8 9 10 6 N 0.000000 7 N 5.129785 0.000000 8 N 6.979087 2.254852 0.000000 9 N 7.612382 10.695567 12.765185 0.000000 10 C 3.202955 2.981015 4.423995 10.333062 0.000000 11 C 2.491290 4.471491 5.864491 10.045716 1.558402 12 C 3.549761 2.430094 3.603318 10.350732 1.548989 13 C 4.651890 3.361888 4.203073 11.779272 1.536036 14 C 3.034389 5.406967 6.926057 10.127381 2.553754 15 C 1.297330 4.929583 6.487172 8.869376 2.546889 16 C 5.509287 4.204514 4.387970 12.884804 2.574380 17 C 5.475406 3.645497 4.511198 12.166780 2.548320 18 C 1.379249 6.026448 7.801367 6.864872 4.410777 19 C 6.842165 5.098902 4.858592 14.183286 3.864266 20 C 6.814931 4.635727 4.969166 13.523093 3.842575 21 C 6.047931 2.199929 1.323503 12.298013 3.533838 22 C 2.314101 6.502028 7.984021 7.766371 4.791463 23 C 7.380460 5.253590 5.111375 14.448931 4.328487 24 C 2.458085 6.737528 8.667980 5.389379 5.515256 25 C 6.440126 1.321899 1.355336 11.800278 4.085015 26 C 3.735951 7.973027 9.819370 4.831778 6.818191 27 C 2.840964 6.460128 8.564266 4.832479 5.545661 28 C 4.873691 8.819305 10.745424 3.509287 7.911211 29 C 4.223580 7.473487 9.607374 3.509909 6.839712 30 C 5.069438 8.597542 10.649674 2.595194 7.921442 31 C 6.470616 9.728291 11.796063 1.159968 9.242862 32 H 3.327891 4.961273 5.978551 10.939912 2.140847 33 H 2.962025 2.720154 4.199040 9.364998 2.164534 34 H 3.988906 3.304957 3.917119 10.994516 2.197697 35 H 2.807883 5.334180 7.110238 9.346146 2.829649 36 H 4.068377 5.512160 6.830546 11.090797 2.771193 37 H 3.275124 6.411634 7.883619 10.194394 3.500348 38 H 3.768742 1.993188 4.083140 9.650509 1.934901 39 H 5.246330 3.541921 4.828566 11.462940 2.713066 40 H 7.577764 5.921309 5.385463 15.026310 4.725859 41 H 7.554429 5.219747 5.571421 13.929266 4.711314 42 H 6.373577 3.227732 2.152703 12.893951 3.924763 43 H 3.356631 7.350112 8.731321 7.731066 5.807644 44 H 7.161640 2.101098 2.150310 11.999155 4.923994 45 H 4.090996 8.429962 10.129669 5.633764 7.125674 46 H 2.471785 5.645081 7.815767 5.650269 4.742711 47 H 5.836448 9.800395 11.667031 3.491822 8.899238 48 H 4.855992 7.557795 9.746026 3.492574 7.152558 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167464 3.088192 1.393861 3.839509 4.492050 17 C 3.566390 3.638965 1.394844 3.627519 4.912188 18 C 3.672706 4.410186 5.889772 4.293179 2.217647 19 C 4.448059 4.387810 2.448925 4.862406 5.831686 20 C 4.744009 4.798509 2.438489 4.688915 6.168097 21 C 4.829581 2.528447 3.456211 6.032819 5.413414 22 C 3.915481 4.550159 6.181601 4.770557 2.436343 23 C 5.075363 5.073682 2.792551 5.194216 6.529099 24 C 4.940781 5.521565 7.020500 5.352440 3.585840 25 C 5.612395 3.475025 4.082602 6.531211 6.171630 26 C 6.159976 6.701177 8.326032 6.588374 4.722531 27 C 5.225217 5.707746 7.007943 5.441401 4.126024 28 C 7.353709 7.814498 9.423591 7.673780 5.972425 29 C 6.586578 6.977923 8.276314 6.709248 5.510733 30 C 7.537882 7.935819 9.402841 7.727184 6.302619 31 C 8.918586 9.259346 10.704522 9.041179 7.719751 32 H 1.093397 2.820922 2.634703 2.149549 2.110314 33 H 2.842380 1.091654 3.462398 4.183618 2.624182 34 H 2.746185 1.089004 2.863492 4.224627 3.071148 35 H 2.167379 4.190732 3.542103 1.090530 2.755186 36 H 2.171114 4.245629 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726328 38 H 3.224361 2.424006 2.714045 3.780126 3.754692 39 H 3.753458 3.880688 2.130287 3.631858 4.938099 40 H 5.161227 5.067865 3.424289 5.643462 6.474518 41 H 5.624891 5.706663 3.422489 5.391188 7.023709 42 H 4.987561 2.864246 3.752436 6.271966 5.568178 43 H 4.950375 5.420828 7.181151 5.813845 3.495998 44 H 6.467620 4.458131 4.880613 7.254562 7.021229 45 H 6.338680 6.919269 8.607016 6.861762 4.846116 46 H 4.581841 5.060390 6.146625 4.726505 3.725671 47 H 8.289198 8.740397 10.414989 8.629808 6.866146 48 H 7.053625 7.377313 8.511996 7.063642 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796350 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135184 2.424581 0.000000 21 C 3.510806 4.147650 6.837613 4.230587 4.780741 22 C 6.655103 7.280235 1.367515 8.010445 8.550311 23 C 2.364938 2.384115 8.634954 1.385979 1.384980 24 C 7.899970 7.769305 1.475714 9.253529 9.142160 25 C 4.683054 4.173655 7.310901 5.294683 4.836404 26 C 9.123619 9.133857 2.510061 10.488924 10.501114 27 C 8.072768 7.528432 2.483907 9.379319 8.906615 28 C 10.312718 10.122459 3.780504 11.670737 11.502604 29 C 9.391439 8.693877 3.763537 10.679783 10.060425 30 C 10.434093 9.927436 4.269713 11.758893 11.304732 31 C 11.781766 11.146778 5.704916 13.091557 12.513620 32 H 2.751938 3.850042 4.310124 3.981672 4.820213 33 H 4.138131 4.472481 3.618157 5.461286 5.724493 34 H 2.923805 4.160705 4.696615 4.203028 5.158411 35 H 4.565804 3.833884 4.109530 5.587752 4.990370 36 H 3.377848 3.005264 5.356393 4.164651 3.854495 37 H 4.558893 4.630797 4.321858 5.527165 5.584718 38 H 3.997522 2.873335 4.912422 5.045682 4.187604 39 H 3.350683 1.082981 6.586840 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901711 3.399786 1.083112 42 H 3.411882 4.633981 7.088807 4.058780 5.147518 43 H 7.572323 8.317316 2.212293 8.917389 9.574534 44 H 5.567548 4.712737 8.037133 6.062624 5.266682 45 H 9.261738 9.535058 2.740362 10.627622 10.875134 46 H 7.295578 6.557461 2.672964 8.559984 7.927305 47 H 11.252218 11.157548 4.654904 12.617884 12.535405 48 H 9.716652 8.764510 4.630724 10.951163 10.098766 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793595 8.843800 0.000000 24 C 7.841110 2.537993 9.782993 0.000000 25 C 2.091133 7.715552 5.337647 8.014484 0.000000 26 C 8.966704 3.031833 11.090271 1.400496 9.217581 27 C 7.909630 3.763456 9.720901 1.400251 7.721148 28 C 9.996809 4.411925 12.188677 2.421671 10.036164 29 C 9.057102 4.946486 10.951169 2.421943 8.675986 30 C 10.038506 5.208142 12.127047 2.794186 9.791552 31 C 11.270315 6.619394 13.398708 4.229412 10.871878 32 H 4.832631 4.221262 4.845967 5.693921 5.970431 33 H 3.239214 3.840987 6.110761 4.615189 3.884413 34 H 2.644661 4.517356 5.147150 5.954844 4.136158 35 H 6.343076 4.880191 5.736292 4.917819 6.513311 36 H 6.020098 5.791847 4.338280 6.412951 6.495584 37 H 6.910555 4.657281 5.956015 5.393522 7.551899 38 H 3.705124 5.655941 5.087988 5.587546 3.185208 39 H 4.597528 7.261049 3.369265 7.389134 4.185268 40 H 4.720460 8.515669 2.161347 9.973188 6.024620 41 H 5.585722 9.420153 2.144185 9.811612 5.311010 42 H 1.080328 6.933993 4.875573 8.211490 3.150495 43 H 7.625580 1.079879 9.814000 2.942752 8.520068 44 H 3.135364 8.552915 5.900898 8.604873 1.080400 45 H 9.182661 2.744866 11.344054 2.162148 9.658311 46 H 7.219885 4.025237 8.806438 2.146489 6.912327 47 H 10.897014 5.075219 13.184301 3.404368 10.998724 48 H 9.324386 5.884773 11.092340 3.404938 8.705263 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148834 8.073797 7.527298 8.390853 33 H 5.755542 4.825355 6.829781 6.063743 6.962638 34 H 7.021074 6.359776 8.228111 7.669716 8.514560 35 H 6.211731 4.761084 7.162929 5.941616 7.047799 36 H 7.669640 6.422069 8.738487 7.660662 8.735795 37 H 6.492808 5.654253 7.607140 6.900895 7.786353 38 H 6.947011 5.176081 7.788312 6.252142 7.487574 39 H 8.782163 6.970290 9.663024 8.043081 9.335691 40 H 11.150583 10.206532 12.381124 11.534247 12.557959 41 H 11.193348 9.448685 12.122104 10.523893 11.818864 42 H 9.268765 8.446083 10.381107 9.651216 10.555546 43 H 2.929753 4.299350 4.258230 5.300103 5.283165 44 H 9.811683 8.161022 10.522964 8.996715 10.151484 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276910 3.312127 0.000000 34 H 9.878796 2.593863 1.778320 0.000000 35 H 8.297151 3.058463 4.282395 4.730455 0.000000 36 H 10.023448 2.492838 4.743555 4.531047 1.775913 37 H 9.105270 2.474574 4.897817 4.856649 1.774434 38 H 8.654438 4.034883 2.571812 3.478962 3.480636 39 H 10.486077 4.305562 4.508531 4.617700 3.518797 40 H 13.917329 4.512090 6.141392 4.678332 6.463629 41 H 12.964210 5.796010 6.571737 6.158339 5.545972 42 H 11.835625 4.756160 3.632468 2.540783 6.741878 43 H 6.623134 5.156667 4.671486 5.291640 5.938292 44 H 11.136598 6.907503 4.774626 5.187817 7.120301 45 H 4.583694 6.828600 6.010741 7.074246 6.644172 46 H 4.597578 5.588903 4.280144 5.824735 3.959157 47 H 2.675653 8.947843 7.744570 9.086274 8.163120 48 H 2.675797 8.059324 6.514335 8.172758 6.186810 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815209 0.000000 39 H 3.149875 4.689407 2.394786 0.000000 40 H 4.973085 6.181369 6.023021 4.948314 0.000000 41 H 4.518760 6.285520 4.734766 2.494156 4.297952 42 H 6.246221 7.042830 4.522369 5.255222 4.316966 43 H 6.830494 5.623952 6.644425 8.318923 9.355305 44 H 7.183246 8.308089 3.709122 4.560090 6.823436 45 H 7.949820 6.655651 7.499256 9.293977 11.201530 46 H 5.630127 5.099331 4.217372 5.943310 9.439491 47 H 9.706599 8.493282 8.834657 10.723917 13.291027 48 H 7.930835 7.348431 6.307338 8.008287 11.862901 41 42 43 44 45 41 H 0.000000 42 H 6.043165 0.000000 43 H 10.463363 7.604964 0.000000 44 H 5.541779 4.166383 9.360412 0.000000 45 H 11.636925 9.362789 2.295601 10.334123 0.000000 46 H 8.425443 7.825577 4.765771 7.322181 4.294798 47 H 13.175178 11.234722 4.715170 11.495747 2.455000 48 H 10.459422 10.012112 6.316033 8.902765 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833681 0.0627305 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0284035350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9862834044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.77D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1460 489. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 -0.000003400 -0.000002369 2 9 0.000000412 -0.000002194 -0.000000492 3 9 -0.000000292 0.000001878 0.000000423 4 8 -0.000000228 0.000001876 0.000000562 5 7 0.000000200 -0.000000892 0.000003021 6 7 0.000000095 -0.000000335 -0.000001608 7 7 0.000000109 0.000000389 0.000003467 8 7 0.000000394 -0.000000658 0.000005689 9 7 -0.000000081 0.000001829 -0.000000593 10 6 0.000000066 0.000000115 0.000000169 11 6 0.000000085 -0.000000438 -0.000001791 12 6 0.000000237 -0.000001416 0.000001565 13 6 -0.000000058 0.000000744 0.000000244 14 6 -0.000000286 0.000001072 -0.000002983 15 6 0.000000037 -0.000001199 -0.000001553 16 6 -0.000000050 -0.000000705 0.000000184 17 6 -0.000000444 0.000002400 0.000000482 18 6 0.000000195 -0.000001572 -0.000001733 19 6 0.000000083 -0.000000199 -0.000000017 20 6 -0.000000569 0.000002782 0.000000666 21 6 0.000000316 -0.000001178 0.000004299 22 6 0.000000488 -0.000002997 -0.000002017 23 6 -0.000000201 0.000001547 0.000000229 24 6 0.000000112 -0.000000761 -0.000001438 25 6 -0.000000256 0.000000264 0.000005594 26 6 0.000000318 -0.000001598 -0.000001873 27 6 -0.000000146 0.000000882 -0.000000867 28 6 0.000000220 -0.000000963 -0.000001878 29 6 -0.000000031 0.000001548 -0.000000448 30 6 0.000000037 0.000000633 -0.000001114 31 6 -0.000000880 0.000001198 -0.000000419 32 1 0.000000173 -0.000001318 -0.000002165 33 1 0.000000196 -0.000001347 0.000001502 34 1 0.000000469 -0.000002511 0.000001112 35 1 -0.000000415 0.000002125 -0.000002626 36 1 -0.000000376 0.000001697 -0.000002989 37 1 -0.000000224 0.000000692 -0.000004301 38 1 -0.000000177 0.000001743 0.000001839 39 1 -0.000000607 0.000003290 0.000000745 40 1 0.000000203 -0.000001191 -0.000000229 41 1 -0.000000662 0.000004087 0.000000900 42 1 0.000000619 -0.000002732 0.000003674 43 1 0.000000678 -0.000004278 -0.000002239 44 1 -0.000000167 0.000001468 0.000006327 45 1 0.000000447 -0.000002953 -0.000002518 46 1 -0.000000293 0.000001611 -0.000000423 47 1 0.000000214 -0.000001791 -0.000002059 48 1 -0.000000504 0.000002757 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000760 RMS 0.000000174 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= 2.27D-11 DEPred=-3.48D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.58329972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826026D-03 Quartic linear search produced a step of -0.58541. 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 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.26778 -0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.355814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702642 2.596023 2 9 0 -3.549735 -0.996922 1.767331 3 9 0 -6.992073 -0.956237 -1.398018 4 8 0 -0.814858 0.235595 -1.266433 5 7 0 -2.117987 2.018921 0.700406 6 7 0 1.555444 -1.053181 0.250006 7 7 0 -1.848161 2.725554 -0.421937 8 7 0 -3.657548 3.572040 0.623979 9 7 0 8.632061 0.992275 -1.669881 10 6 0 -1.513918 -0.222739 -0.135143 11 6 0 -0.878890 -1.581463 0.288208 12 6 0 -1.366031 0.817227 1.003263 13 6 0 -2.998721 -0.432973 -0.467662 14 6 0 -0.818773 -2.562057 -0.887490 15 6 0 0.489167 -1.409258 0.897561 16 6 0 -3.943087 -0.804519 0.487836 17 6 0 -3.470897 -0.248764 -1.767164 18 6 0 2.658561 -0.984798 1.075104 19 6 0 -5.286273 -0.986583 0.208990 20 6 0 -4.810137 -0.420906 -2.100101 21 6 0 -3.202403 2.529634 1.300657 22 6 0 2.416980 -1.301282 2.383375 23 6 0 -5.695607 -0.786903 -1.100022 24 6 0 3.953517 -0.574081 0.498795 25 6 0 -2.798454 3.644444 -0.421800 26 6 0 5.151760 -0.726327 1.207615 27 6 0 3.989664 -0.017001 -0.785361 28 6 0 6.357022 -0.323114 0.655854 29 6 0 5.189568 0.387710 -1.348620 30 6 0 6.378881 0.237074 -0.626865 31 6 0 7.624963 0.654463 -1.203873 32 1 0 -1.530684 -1.998299 1.060821 33 1 0 -0.311713 1.081035 1.105856 34 1 0 -1.733441 0.429168 1.952130 35 1 0 -0.159703 -2.178717 -1.667191 36 1 0 -1.814757 -2.714486 -1.309962 37 1 0 -0.436474 -3.527465 -0.547865 38 1 0 -1.011850 1.182594 -1.366731 39 1 0 -2.757878 0.030837 -2.532849 40 1 0 -5.983273 -1.271813 0.986489 41 1 0 -5.164119 -0.275480 -3.113352 42 1 0 -3.611533 2.120416 2.212941 43 1 0 3.101840 -1.308155 3.218275 44 1 0 -2.866353 4.390505 -1.200290 45 1 0 5.152426 -1.174165 2.195086 46 1 0 3.063244 0.096701 -1.335566 47 1 0 7.280163 -0.445761 1.210611 48 1 0 5.209117 0.820714 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073550 3.504789 6.083721 2.957508 0.000000 6 N 2.560131 5.326189 8.705483 3.094975 4.809862 7 N 5.960942 4.641668 6.400637 2.825028 1.353436 8 N 7.158807 4.711082 5.976020 4.773510 2.188211 9 N 9.348243 12.812786 15.747513 9.485759 11.056030 10 C 3.851194 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108521 6.372226 2.392219 3.829887 12 C 3.662990 2.939983 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117751 6.399135 2.823202 5.019435 15 C 1.745161 4.152018 7.838614 3.014780 4.311442 16 C 5.233940 1.352351 3.588283 3.734316 3.368678 17 C 6.250861 3.613670 3.610466 2.745884 3.614093 18 C 2.534430 6.246780 9.962524 4.363118 5.654921 19 C 6.542092 2.333259 2.343746 4.864580 4.394608 20 C 7.399412 4.108216 2.353794 4.133793 4.587294 21 C 5.942307 3.574217 5.813410 4.189622 1.340555 22 C 1.715644 6.006150 10.146343 5.111543 5.867032 23 C 7.497144 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621467 11.115299 5.148690 6.605109 25 C 7.097842 5.186424 6.301246 4.033399 2.089188 26 C 4.705953 8.723675 12.422353 6.530447 7.787353 27 C 4.968841 8.019914 11.038844 4.835150 6.607260 28 C 6.079920 9.991658 13.521005 7.446020 8.792775 29 C 6.287149 9.380926 12.255653 6.006916 7.762714 30 C 6.759633 10.287485 13.446229 7.222115 8.782562 31 C 8.190715 11.680283 14.706794 8.450441 10.020634 32 H 2.775463 2.361880 6.079354 3.304361 4.075890 33 H 3.335191 3.903876 7.419372 2.568206 2.075246 34 H 3.345026 2.316637 6.387178 3.352672 2.059613 35 H 4.387733 4.968390 6.946092 2.533523 5.201977 36 H 4.787805 3.928092 5.468436 3.115232 5.151570 37 H 3.827751 4.632080 7.092943 3.849693 5.928580 38 H 5.213109 4.584048 6.351271 0.972456 2.489184 39 H 6.457841 4.491645 4.493391 2.328317 3.849140 40 H 6.948553 2.570483 2.608283 5.836133 5.084408 41 H 8.352198 5.191126 2.597541 4.752723 5.393325 42 H 5.821955 3.149633 5.825192 4.845615 2.128084 43 H 2.452566 6.815098 11.105003 6.151122 6.682492 44 H 8.044091 6.188551 6.756353 4.634251 3.130033 45 H 4.439709 8.714470 12.666758 7.041166 8.080147 46 H 4.897775 7.386168 10.110489 3.881205 5.889420 47 H 6.780733 10.858195 14.517653 8.492901 9.729347 48 H 7.108159 9.844290 12.366009 6.147199 8.023714 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612382 10.695638 12.765244 0.000000 10 C 3.202961 2.981007 4.423998 10.333081 0.000000 11 C 2.491290 4.471486 5.864492 10.045717 1.558402 12 C 3.549766 2.430094 3.603318 10.350757 1.548989 13 C 4.651895 3.361870 4.203077 11.779293 1.536036 14 C 3.034388 5.406959 6.926061 10.127372 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509287 4.204500 4.387976 12.884819 2.574380 17 C 5.475415 3.645474 4.511202 12.166809 2.548321 18 C 1.379249 6.026474 7.801379 6.864872 4.410783 19 C 6.842164 5.098886 4.858601 14.183302 3.864265 20 C 6.814939 4.635703 4.969173 13.523122 3.842576 21 C 6.047937 2.199929 1.323503 12.298053 3.533845 22 C 2.314101 6.502047 7.984023 7.766371 4.791466 23 C 7.380463 5.253570 5.111384 14.448954 4.328487 24 C 2.458086 6.737567 8.668004 5.389378 5.515266 25 C 6.440143 1.321899 1.355336 11.800355 4.085011 26 C 3.735951 7.973068 9.819393 4.831777 6.818200 27 C 2.840965 6.460177 8.564304 4.832479 5.545677 28 C 4.873691 8.819356 10.745457 3.509287 7.911223 29 C 4.223580 7.473546 9.607422 3.509909 6.839730 30 C 5.069438 8.597601 10.649719 2.595193 7.921458 31 C 6.470616 9.728357 11.796116 1.159968 9.242879 32 H 3.327891 4.961265 5.978549 10.939911 2.140846 33 H 2.962032 2.720160 4.199038 9.365024 2.164533 34 H 3.988903 3.304957 3.917118 10.994530 2.197698 35 H 2.807883 5.334175 7.110245 9.346139 2.829651 36 H 4.068377 5.512145 6.830550 11.090790 2.771193 37 H 3.275121 6.411627 7.883622 10.194376 3.500348 38 H 3.768756 1.993183 4.083148 9.650550 1.934901 39 H 5.246344 3.541897 4.828570 11.462974 2.713067 40 H 7.577761 5.921297 5.385473 15.026322 4.725859 41 H 7.554438 5.219722 5.571428 13.929300 4.711315 42 H 6.373577 3.227732 2.152703 12.893975 3.924775 43 H 3.356631 7.350134 8.731323 7.731066 5.807647 44 H 7.161660 2.101098 2.150310 11.999250 4.923987 45 H 4.090996 8.429996 10.129683 5.633763 7.125680 46 H 2.471787 5.645129 7.815807 5.650269 4.742728 47 H 5.836448 9.800446 11.667064 3.491821 8.899250 48 H 4.855993 7.557859 9.746082 3.492575 7.152578 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839505 4.492044 17 C 3.566391 3.638965 1.394844 3.627521 4.912191 18 C 3.672707 4.410192 5.889777 4.293177 2.217647 19 C 4.448053 4.387812 2.448925 4.862401 5.831680 20 C 4.744008 4.798510 2.438489 4.688916 6.168098 21 C 4.829584 2.528447 3.456223 6.032826 5.413414 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194213 6.529096 24 C 4.940782 5.521577 7.020510 5.352437 3.585841 25 C 5.612392 3.475025 4.082590 6.531206 6.171635 26 C 6.159976 6.701187 8.326040 6.588371 4.722531 27 C 5.225220 5.707765 7.007959 5.441398 4.126026 28 C 7.353709 7.814513 9.423603 7.673775 5.972425 29 C 6.586581 6.977945 8.276333 6.709242 5.510735 30 C 7.537883 7.935840 9.402857 7.727178 6.302620 31 C 8.918587 9.259369 10.704541 9.041171 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746184 1.089004 2.863496 4.224628 3.071142 35 H 2.167379 4.190732 3.542106 1.090530 2.755187 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726328 38 H 3.224362 2.424006 2.714045 3.780126 3.754699 39 H 3.753461 3.880687 2.130288 3.631863 4.938106 40 H 5.161221 5.067869 3.424289 5.643455 6.474510 41 H 5.624891 5.706663 3.422490 5.391190 7.023712 42 H 4.987568 2.864246 3.752461 6.271980 5.568174 43 H 4.950374 5.420831 7.181150 5.813845 3.495998 44 H 6.467615 4.458131 4.880595 7.254553 7.021236 45 H 6.338679 6.919275 8.607020 6.861759 4.846114 46 H 4.581845 5.060410 6.146644 4.726502 3.725674 47 H 8.289197 8.740412 10.414999 8.629803 6.866145 48 H 7.053628 7.377338 8.512019 7.063636 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796359 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510822 4.147664 6.837617 4.230607 4.780758 22 C 6.655096 7.280238 1.367515 8.010437 8.550312 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899973 7.769320 1.475714 9.253532 9.142174 25 C 4.683043 4.173638 7.310924 5.294672 4.836386 26 C 9.123620 9.133870 2.510061 10.488923 10.501126 27 C 8.072779 7.528455 2.483908 9.379330 8.906637 28 C 10.312722 10.122477 3.780504 11.670741 11.502621 29 C 9.391452 8.693903 3.763538 10.679798 10.060451 30 C 10.434103 9.927460 4.269714 11.758903 11.304755 31 C 11.781778 11.146804 5.704916 13.091571 12.513647 32 H 2.751928 3.850039 4.310123 3.981662 4.820208 33 H 4.138133 4.472478 3.618167 5.461288 5.724492 34 H 2.923812 4.160708 4.696611 4.203035 5.158415 35 H 4.565803 3.833891 4.109531 5.587751 4.990375 36 H 3.377845 3.005265 5.356392 4.164647 3.854494 37 H 4.558886 4.630798 4.321854 5.527156 5.584717 38 H 3.997523 2.873334 4.912439 5.045683 4.187604 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411915 4.634008 7.088801 4.058820 5.147552 43 H 7.572315 8.317319 2.212293 8.917379 9.574535 44 H 5.567531 4.712710 8.037162 6.062603 5.266652 45 H 9.261733 9.535067 2.740362 10.627615 10.875140 46 H 7.295593 6.557486 2.672965 8.560000 7.927330 47 H 11.252220 11.157564 4.654903 12.617886 12.535421 48 H 9.716670 8.764540 4.630725 10.951183 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793615 8.843795 0.000000 24 C 7.841124 2.537993 9.783001 0.000000 25 C 2.091132 7.715567 5.337632 8.014522 0.000000 26 C 8.966715 3.031832 11.090276 1.400496 9.217621 27 C 7.909656 3.763456 9.720918 1.400251 7.721199 28 C 9.996828 4.411924 12.188687 2.421671 10.036215 29 C 9.057135 4.946487 10.951190 2.421943 8.676048 30 C 10.038535 5.208142 12.127064 2.794186 9.791614 31 C 11.270351 6.619394 13.398728 4.229411 10.871948 32 H 4.832633 4.221260 4.845958 5.693921 5.970423 33 H 3.239210 3.840996 6.110762 4.615204 3.884415 34 H 2.644660 4.517347 5.147156 5.954845 4.136157 35 H 6.343084 4.880193 5.736293 4.917818 6.513311 36 H 6.020107 5.791847 4.338277 6.412950 6.495574 37 H 6.910560 4.657280 5.956008 5.393514 7.551895 38 H 3.705132 5.655953 5.087989 5.587572 3.185209 39 H 4.597538 7.261058 3.369265 7.389155 4.185252 40 H 4.720480 8.515657 2.161347 9.973187 6.024610 41 H 5.585738 9.420157 2.144185 9.811629 5.310991 42 H 1.080328 6.933977 4.875612 8.211491 3.150494 43 H 7.625574 1.079879 9.813994 2.942752 8.520086 44 H 3.135364 8.552936 5.900871 8.604919 1.080400 45 H 9.182663 2.744864 11.344053 2.162148 9.658342 46 H 7.219915 4.025238 8.806459 2.146489 6.912377 47 H 10.897031 5.075218 13.184309 3.404368 10.998776 48 H 9.324427 5.884773 11.092367 3.404938 8.705333 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804007 6.148836 8.073795 7.527300 8.390852 33 H 5.755557 4.825374 6.829799 6.063765 6.962660 34 H 7.021073 6.359785 8.228114 7.669728 8.514569 35 H 6.211730 4.761081 7.162927 5.941611 7.047795 36 H 7.669637 6.422067 8.738483 7.660659 8.735791 37 H 6.492799 5.654243 7.607128 6.900881 7.786338 38 H 6.947036 5.176114 7.788342 6.252180 7.487610 39 H 8.782183 6.970318 9.663049 8.043113 9.335720 40 H 11.150578 10.206541 12.381124 11.534259 12.557966 41 H 11.193363 9.448709 12.122124 10.523923 11.818891 42 H 9.268761 8.446098 10.381110 9.651237 10.555560 43 H 2.929752 4.299350 4.258229 5.300104 5.283165 44 H 9.811734 8.161082 10.523029 8.996791 10.151560 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312132 0.000000 34 H 9.878808 2.593864 1.778320 0.000000 35 H 8.297144 3.058463 4.282392 4.730454 0.000000 36 H 10.023442 2.492837 4.743554 4.531050 1.775913 37 H 9.105253 2.474574 4.897819 4.856648 1.774434 38 H 8.654477 4.034882 2.571807 3.478962 3.480638 39 H 10.486109 4.305562 4.508527 4.617702 3.518807 40 H 13.917339 4.512078 6.141395 4.678340 6.463626 41 H 12.964241 5.796006 6.571735 6.158343 5.545978 42 H 11.835645 4.756167 3.632460 2.540782 6.741892 43 H 6.623134 5.156665 4.671497 5.291631 5.938294 44 H 11.136685 6.907492 4.774630 5.187816 7.120297 45 H 4.583693 6.828596 6.010753 7.074240 6.644173 46 H 4.597578 5.588906 4.280162 5.824746 3.959153 47 H 2.675653 8.947840 7.744588 9.086276 8.163118 48 H 2.675797 8.059326 6.514357 8.172774 6.186804 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815210 0.000000 39 H 3.149878 4.689413 2.394784 0.000000 40 H 4.973079 6.181357 6.023023 4.948314 0.000000 41 H 4.518760 6.285520 4.734766 2.494155 4.297952 42 H 6.246241 7.042840 4.522379 5.255244 4.317007 43 H 6.830493 5.623950 6.644438 8.318932 9.355291 44 H 7.183229 8.308081 3.709122 4.560064 6.823418 45 H 7.949817 6.655645 7.499276 9.293993 11.201519 46 H 5.630127 5.099322 4.217407 5.943340 9.439504 47 H 9.706594 8.493269 8.834687 10.723941 13.291024 48 H 7.930832 7.348417 6.307380 8.008323 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463365 7.604945 0.000000 44 H 5.541746 4.166382 9.360437 0.000000 45 H 11.636935 9.362775 2.295598 10.334164 0.000000 46 H 8.425470 7.825597 4.765772 7.322239 4.294798 47 H 13.175197 11.234722 4.715168 11.495813 2.455000 48 H 10.459457 10.012141 6.316035 8.902849 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0275119642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853918615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3539 3005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1276 576. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000501 -0.000003304 -0.000002223 2 9 0.000000356 -0.000002215 -0.000000396 3 9 -0.000000336 0.000001945 0.000000412 4 8 -0.000000268 0.000001552 0.000000604 5 7 0.000000128 -0.000000899 0.000003099 6 7 0.000000057 -0.000000452 -0.000001554 7 7 -0.000000059 0.000000536 0.000004144 8 7 0.000000120 -0.000000768 0.000005421 9 7 -0.000000390 0.000001899 -0.000000491 10 6 -0.000000021 0.000000161 0.000000169 11 6 0.000000012 -0.000000379 -0.000001696 12 6 0.000000262 -0.000001190 0.000001490 13 6 -0.000000134 0.000000668 0.000000141 14 6 -0.000000242 0.000001129 -0.000003009 15 6 0.000000160 -0.000001211 -0.000001826 16 6 0.000000132 -0.000000524 -0.000000075 17 6 -0.000000325 0.000002292 0.000000635 18 6 0.000000208 -0.000001434 -0.000001740 19 6 0.000000061 -0.000000167 0.000000046 20 6 -0.000000453 0.000002783 0.000000611 21 6 0.000000504 -0.000001700 0.000004076 22 6 0.000000509 -0.000003190 -0.000002086 23 6 -0.000000270 0.000001524 0.000000345 24 6 0.000000108 -0.000000788 -0.000001493 25 6 0.000000106 0.000000673 0.000005416 26 6 0.000000252 -0.000001660 -0.000001930 27 6 -0.000000157 0.000000817 -0.000000807 28 6 0.000000112 -0.000001057 -0.000001591 29 6 -0.000000337 0.000001526 -0.000000559 30 6 -0.000000182 0.000000614 -0.000000974 31 6 -0.000000072 0.000001338 -0.000000769 32 1 0.000000204 -0.000001370 -0.000002113 33 1 0.000000271 -0.000001442 0.000001623 34 1 0.000000426 -0.000002518 0.000001002 35 1 -0.000000407 0.000002104 -0.000002641 36 1 -0.000000345 0.000001702 -0.000002971 37 1 -0.000000209 0.000000678 -0.000004313 38 1 -0.000000296 0.000001760 0.000001808 39 1 -0.000000522 0.000003294 0.000000760 40 1 0.000000182 -0.000001146 -0.000000205 41 1 -0.000000690 0.000004097 0.000000885 42 1 0.000000507 -0.000002796 0.000003610 43 1 0.000000675 -0.000004226 -0.000002240 44 1 -0.000000128 0.000001610 0.000006379 45 1 0.000000458 -0.000002935 -0.000002503 46 1 -0.000000265 0.000001579 -0.000000436 47 1 0.000000269 -0.000001727 -0.000002033 48 1 -0.000000470 0.000002817 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001752 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 0.000000080 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= -3.91D-11 DEPred=-7.36D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.26030979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56122 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.562904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762557 -1.702624 2.596031 2 9 0 -3.549746 -0.996945 1.767321 3 9 0 -6.992064 -0.956231 -1.398049 4 8 0 -0.814852 0.235607 -1.266414 5 7 0 -2.117997 2.018919 0.700427 6 7 0 1.555446 -1.053184 0.250009 7 7 0 -1.848151 2.725566 -0.421902 8 7 0 -3.657567 3.572028 0.623984 9 7 0 8.632059 0.992255 -1.669909 10 6 0 -1.513918 -0.222736 -0.135131 11 6 0 -0.878889 -1.581461 0.288217 12 6 0 -1.366043 0.817223 1.003282 13 6 0 -2.998718 -0.432972 -0.467662 14 6 0 -0.818772 -2.562051 -0.887484 15 6 0 0.489169 -1.409255 0.897567 16 6 0 -3.943090 -0.804530 0.487825 17 6 0 -3.470886 -0.248750 -1.767165 18 6 0 2.658564 -0.984794 1.075105 19 6 0 -5.286274 -0.986593 0.208969 20 6 0 -4.810123 -0.420890 -2.100112 21 6 0 -3.202431 2.529616 1.300659 22 6 0 2.416983 -1.301267 2.383379 23 6 0 -5.695600 -0.786899 -1.100044 24 6 0 3.953519 -0.574082 0.498791 25 6 0 -2.798450 3.644451 -0.421775 26 6 0 5.151760 -0.726293 1.207622 27 6 0 3.989669 -0.017042 -0.785383 28 6 0 6.357022 -0.323086 0.655855 29 6 0 5.189571 0.387664 -1.348648 30 6 0 6.378882 0.237062 -0.626882 31 6 0 7.624963 0.654446 -1.203897 32 1 0 -1.530681 -1.998299 1.060830 33 1 0 -0.311726 1.081032 1.105889 34 1 0 -1.733462 0.429156 1.952143 35 1 0 -0.159704 -2.178709 -1.667186 36 1 0 -1.814757 -2.714482 -1.309955 37 1 0 -0.436471 -3.527459 -0.547861 38 1 0 -1.011839 1.182607 -1.366704 39 1 0 -2.757863 0.030862 -2.532843 40 1 0 -5.983278 -1.271832 0.986461 41 1 0 -5.164100 -0.275453 -3.113365 42 1 0 -3.611578 2.120385 2.212929 43 1 0 3.101844 -1.308135 3.218279 44 1 0 -2.866335 4.390522 -1.200257 45 1 0 5.152426 -1.174098 2.195107 46 1 0 3.063250 0.096635 -1.335597 47 1 0 7.280160 -0.445706 1.210621 48 1 0 5.209120 0.820638 -2.342305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754651 4.676621 0.000000 4 O 4.600374 4.266424 6.292515 0.000000 5 N 5.073537 3.504797 6.083719 2.957507 0.000000 6 N 2.560130 5.326198 8.705482 3.094969 4.809873 7 N 5.960921 4.641682 6.400651 2.825032 1.353436 8 N 7.158799 4.711089 5.976003 4.773503 2.188211 9 N 9.348245 12.812800 15.747499 9.485750 11.056050 10 C 3.851188 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108518 6.372229 2.392219 3.829887 12 C 3.662978 2.939986 6.368959 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920981 4.117738 6.399130 2.823206 5.019435 15 C 1.745161 4.152025 7.838618 3.014772 4.311444 16 C 5.233948 1.352351 3.588283 3.734315 3.368683 17 C 6.250862 3.613670 3.610466 2.745882 3.614089 18 C 2.534430 6.246793 9.962526 4.363108 5.654927 19 C 6.542103 2.333259 2.343747 4.864580 4.394611 20 C 7.399416 4.108215 2.353794 4.133791 4.587290 21 C 5.942303 3.574218 5.813388 4.189615 1.340555 22 C 1.715644 6.006163 10.146350 5.111529 5.867027 23 C 7.497153 3.587561 1.341007 4.989478 4.890148 24 C 3.981741 7.621481 11.115297 5.148681 6.605121 25 C 7.097825 5.186438 6.301252 4.033397 2.089188 26 C 4.705954 8.723687 12.422353 6.530434 7.787349 27 C 4.968842 8.019930 11.038835 4.835147 6.607295 28 C 6.079921 9.991671 13.521001 7.446008 8.792776 29 C 6.287150 9.380942 12.255641 6.006912 7.762748 30 C 6.759634 10.287499 13.446220 7.222106 8.782580 31 C 8.190717 11.680297 14.706782 8.450433 10.020654 32 H 2.775465 2.361877 6.079366 3.304362 4.075888 33 H 3.335168 3.903877 7.419370 2.568209 2.075246 34 H 3.345024 2.316638 6.387173 3.352673 2.059613 35 H 4.387738 4.968379 6.946080 2.533527 5.201979 36 H 4.787810 3.928072 5.468429 3.115241 5.151569 37 H 3.827761 4.632068 7.092942 3.849696 5.928580 38 H 5.213090 4.584052 6.351275 0.972456 2.489184 39 H 6.457838 4.491645 4.493391 2.328315 3.849134 40 H 6.948567 2.570483 2.608283 5.836132 5.084412 41 H 8.352202 5.191126 2.597541 4.752721 5.393319 42 H 5.821960 3.149625 5.825153 4.845605 2.128084 43 H 2.452565 6.815113 11.105012 6.151107 6.682484 44 H 8.044071 6.188568 6.756369 4.634250 3.130034 45 H 4.439711 8.714481 12.666762 7.041151 8.080128 46 H 4.897776 7.386185 10.110478 3.881208 5.889473 47 H 6.780734 10.858206 14.517650 8.492886 9.729339 48 H 7.108160 9.844307 12.365993 6.147199 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695639 12.765268 0.000000 10 C 3.202963 2.981013 4.423993 10.333083 0.000000 11 C 2.491290 4.471489 5.864489 10.045716 1.558402 12 C 3.549781 2.430093 3.603318 10.350779 1.548989 13 C 4.651895 3.361883 4.203069 11.779289 1.536036 14 C 3.034384 5.406966 6.926053 10.127363 2.553754 15 C 1.297330 4.929585 6.487175 8.869376 2.546890 16 C 5.509291 4.204515 4.387974 12.884822 2.574380 17 C 5.475411 3.645485 4.511185 12.166792 2.548321 18 C 1.379250 6.026465 7.801387 6.864872 4.410783 19 C 6.842167 5.098903 4.858595 14.183300 3.864265 20 C 6.814935 4.635715 4.969153 13.523103 3.842575 21 C 6.047952 2.199929 1.323503 12.298086 3.533838 22 C 2.314100 6.502027 7.984024 7.766373 4.791462 23 C 7.380462 5.253584 5.111369 14.448943 4.328487 24 C 2.458085 6.737561 8.668018 5.389379 5.515267 25 C 6.440145 1.321899 1.355337 11.800361 4.085012 26 C 3.735954 7.973044 9.819391 4.831778 6.818198 27 C 2.840961 6.460198 8.564342 4.832479 5.545684 28 C 4.873692 8.819337 10.745460 3.509287 7.911221 29 C 4.223578 7.473566 9.607461 3.509909 6.839736 30 C 5.069438 8.597601 10.649740 2.595193 7.921460 31 C 6.470616 9.728357 11.796139 1.159968 9.242881 32 H 3.327891 4.961268 5.978546 10.939910 2.140847 33 H 2.962050 2.720154 4.199041 9.365054 2.164534 34 H 3.988924 3.304957 3.917120 10.994561 2.197698 35 H 2.807879 5.334182 7.110237 9.346129 2.829650 36 H 4.068374 5.512157 6.830539 11.090781 2.771193 37 H 3.275114 6.411633 7.883616 10.194363 3.500348 38 H 3.768749 1.993187 4.083142 9.650541 1.934902 39 H 5.246337 3.541903 4.828548 11.462951 2.713067 40 H 7.577766 5.921313 5.385471 15.026326 4.725859 41 H 7.554432 5.219732 5.571402 13.929273 4.711314 42 H 6.373597 3.227732 2.152703 12.894020 3.924765 43 H 3.356631 7.350109 8.731322 7.731071 5.807642 44 H 7.161658 2.101098 2.150310 11.999245 4.923990 45 H 4.091001 8.429958 10.129665 5.633763 7.125675 46 H 2.471780 5.645173 7.815862 5.650268 4.742741 47 H 5.836450 9.800416 11.667056 3.491822 8.899246 48 H 4.855989 7.557895 9.746135 3.492575 7.152587 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900033 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839495 4.492049 17 C 3.566394 3.638962 1.394844 3.627521 4.912190 18 C 3.672707 4.410202 5.889777 4.293176 2.217647 19 C 4.448054 4.387812 2.448925 4.862391 5.831685 20 C 4.744011 4.798507 2.438489 4.688915 6.168099 21 C 4.829580 2.528447 3.456210 6.032817 5.413418 22 C 3.915481 4.550160 6.181601 4.770559 2.436343 23 C 5.075362 5.073682 2.792551 5.194208 6.529100 24 C 4.940782 5.521593 7.020509 5.352433 3.585841 25 C 5.612392 3.475024 4.082595 6.531208 6.171631 26 C 6.159979 6.701190 8.326038 6.588378 4.722533 27 C 5.225215 5.707799 7.007959 5.441378 4.126023 28 C 7.353711 7.814521 9.423600 7.673778 5.972426 29 C 6.586577 6.977978 8.276332 6.709224 5.510733 30 C 7.537882 7.935861 9.402855 7.727171 6.302620 31 C 8.918586 9.259391 10.704537 9.041163 7.719751 32 H 1.093397 2.820918 2.634704 2.149548 2.110314 33 H 2.842381 1.091653 3.462397 4.183621 2.624187 34 H 2.746184 1.089004 2.863493 4.224626 3.071152 35 H 2.167379 4.190735 3.542098 1.090530 2.755187 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424006 2.714049 3.780131 3.754689 39 H 3.753465 3.880684 2.130288 3.631869 4.938103 40 H 5.161221 5.067868 3.424289 5.643444 6.474516 41 H 5.624895 5.706659 3.422489 5.391192 7.023712 42 H 4.987561 2.864246 3.752438 6.271964 5.568183 43 H 4.950374 5.420827 7.181150 5.813848 3.495997 44 H 6.467617 4.458130 4.880605 7.254558 7.021230 45 H 6.338686 6.919266 8.607018 6.861778 4.846119 46 H 4.581838 5.060459 6.146646 4.726469 3.725669 47 H 8.289201 8.740412 10.414995 8.629812 6.866148 48 H 7.053622 7.377380 8.512017 7.063609 6.143869 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796353 0.000000 19 C 1.383854 2.783011 7.991911 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510812 4.147642 6.837632 4.230593 4.780733 22 C 6.655104 7.280235 1.367515 8.010446 8.550311 23 C 2.364938 2.384115 8.634957 1.385979 1.384980 24 C 7.899979 7.769311 1.475714 9.253536 9.142166 25 C 4.683054 4.173638 7.310920 5.294683 4.836387 26 C 9.123624 9.133862 2.510062 10.488928 10.501118 27 C 8.072785 7.528444 2.483908 9.379332 8.906623 28 C 10.312726 10.122466 3.780505 11.670744 11.502610 29 C 9.391457 8.693889 3.763538 10.679798 10.060435 30 C 10.434107 9.927446 4.269714 11.758905 11.304740 31 C 11.781781 11.146789 5.704917 13.091571 12.513629 32 H 2.751933 3.850048 4.310124 3.981669 4.820219 33 H 4.138133 4.472477 3.618177 5.461287 5.724490 34 H 2.923810 4.160704 4.696631 4.203032 5.158410 35 H 4.565791 3.833884 4.109529 5.587738 4.990366 36 H 3.377829 3.005269 5.356391 4.164632 3.854495 37 H 4.558878 4.630801 4.321852 5.527150 5.584719 38 H 3.997527 2.873337 4.912424 5.045688 4.187607 39 H 3.350683 1.082981 6.586844 3.865955 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411892 4.633977 7.088826 4.058789 5.147515 43 H 7.572323 8.317315 2.212293 8.917390 9.574534 44 H 5.567547 4.712718 8.037151 6.062621 5.266662 45 H 9.261739 9.535061 2.740363 10.627622 10.875138 46 H 7.295599 6.557475 2.672965 8.560001 7.927315 47 H 11.252223 11.157553 4.654904 12.617889 12.535410 48 H 9.716674 8.764525 4.630725 10.951182 10.098777 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793594 8.843801 0.000000 24 C 7.841145 2.537994 9.782998 0.000000 25 C 2.091132 7.715553 5.337639 8.014521 0.000000 26 C 8.966722 3.031831 11.090275 1.400496 9.217601 27 C 7.909699 3.763459 9.720911 1.400251 7.721223 28 C 9.996840 4.411925 12.188683 2.421671 10.036199 29 C 9.057179 4.946489 10.951180 2.421944 8.676073 30 C 10.038564 5.208144 12.127056 2.794187 9.791618 31 C 11.270382 6.619396 13.398718 4.229412 10.871953 32 H 4.832627 4.221261 4.845968 5.693921 5.970425 33 H 3.239214 3.840988 6.110761 4.615224 3.884413 34 H 2.644661 4.517358 5.147152 5.954870 4.136158 35 H 6.343076 4.880195 5.736281 4.917814 6.513311 36 H 6.020092 5.791849 4.338269 6.412946 6.495578 37 H 6.910552 4.657285 5.956007 5.393508 7.551896 38 H 3.705126 5.655933 5.087993 5.587558 3.185207 39 H 4.597516 7.261049 3.369265 7.389141 4.185246 40 H 4.720470 8.515670 2.161347 9.973195 6.024624 41 H 5.585711 9.420154 2.144185 9.811616 5.310989 42 H 1.080328 6.933997 4.875575 8.211524 3.150495 43 H 7.625580 1.079879 9.814001 2.942754 8.520068 44 H 3.135364 8.552915 5.900887 8.604910 1.080400 45 H 9.182656 2.744861 11.344056 2.162149 9.658307 46 H 7.219973 4.025241 8.806450 2.146489 6.912423 47 H 10.897035 5.075217 13.184306 3.404368 10.998749 48 H 9.324483 5.884777 11.092354 3.404938 8.705374 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804011 6.148832 8.073797 7.527297 8.390852 33 H 5.755558 4.825419 6.829808 6.063809 6.962687 34 H 7.021087 6.359824 8.228132 7.669768 8.514599 35 H 6.211737 4.761058 7.162930 5.941590 7.047787 36 H 7.669644 6.422049 8.738486 7.660641 8.735784 37 H 6.492809 5.654216 7.607133 6.900855 7.786328 38 H 6.947014 5.176115 7.788322 6.252180 7.487599 39 H 8.782168 6.970300 9.663032 8.043092 9.335701 40 H 11.150587 10.206546 12.381131 11.534263 12.557971 41 H 11.193352 9.448690 12.122109 10.523899 11.818870 42 H 9.268782 8.446148 10.381137 9.651289 10.555601 43 H 2.929751 4.299356 4.258230 5.300110 5.283169 44 H 9.811704 8.161099 10.523002 8.996806 10.151553 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276963 3.312123 0.000000 34 H 9.878839 2.593858 1.778320 0.000000 35 H 8.297135 3.058463 4.282402 4.730457 0.000000 36 H 10.023434 2.492837 4.743556 4.531043 1.775913 37 H 9.105242 2.474574 4.897820 4.856647 1.774434 38 H 8.654467 4.034883 2.571807 3.478962 3.480642 39 H 10.486087 4.305571 4.508526 4.617698 3.518805 40 H 13.917343 4.512084 6.141395 4.678337 6.463612 41 H 12.964216 5.796018 6.571733 6.158337 5.545970 42 H 11.835688 4.756156 3.632467 2.540784 6.741879 43 H 6.623139 5.156666 4.671485 5.291641 5.938296 44 H 11.136678 6.907497 4.774626 5.187817 7.120300 45 H 4.583693 6.828603 6.010738 7.074243 6.644192 46 H 4.597578 5.588901 4.280228 5.824796 3.959113 47 H 2.675653 8.947844 7.744587 9.086287 8.163128 48 H 2.675796 8.059321 6.514414 8.172820 6.186772 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979346 4.815213 0.000000 39 H 3.149891 4.689420 2.394785 0.000000 40 H 4.973061 6.181349 6.023027 4.948314 0.000000 41 H 4.518766 6.285525 4.734768 2.494155 4.297952 42 H 6.246216 7.042827 4.522372 5.255215 4.316980 43 H 6.830496 5.623956 6.644415 8.318922 9.355307 44 H 7.183239 8.308085 3.709121 4.560064 6.823438 45 H 7.949835 6.655671 7.499248 9.293982 11.201530 46 H 5.630096 5.099277 4.217423 5.943322 9.439509 47 H 9.706604 8.493283 8.834662 10.723923 13.291031 48 H 7.930805 7.348379 6.307389 8.008300 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043159 0.000000 43 H 10.463363 7.604966 0.000000 44 H 5.541752 4.166383 9.360411 0.000000 45 H 11.636930 9.362783 2.295590 10.334119 0.000000 46 H 8.425449 7.825659 4.765779 7.322279 4.294798 47 H 13.175182 11.234741 4.715167 11.495773 2.454999 48 H 10.459428 10.012204 6.316041 8.902883 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627302 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 3103.0274868107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853666912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3611. 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 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1513 417. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000511 -0.000003444 -0.000002263 2 9 0.000000373 -0.000002196 -0.000000365 3 9 -0.000000168 0.000001935 0.000000477 4 8 -0.000000150 0.000001615 0.000000696 5 7 0.000000204 -0.000001176 0.000002926 6 7 0.000000141 -0.000000335 -0.000001583 7 7 0.000000047 0.000000605 0.000003560 8 7 0.000000542 -0.000000912 0.000005546 9 7 -0.000000247 0.000001965 -0.000000539 10 6 0.000000120 0.000000204 0.000000033 11 6 0.000000072 -0.000000491 -0.000001790 12 6 0.000000370 -0.000001380 0.000001551 13 6 -0.000000031 0.000000769 0.000000115 14 6 -0.000000255 0.000001083 -0.000003058 15 6 0.000000114 -0.000001110 -0.000001641 16 6 -0.000000166 -0.000000637 0.000000240 17 6 -0.000000480 0.000002373 0.000000421 18 6 0.000000081 -0.000001537 -0.000001768 19 6 0.000000129 -0.000000128 0.000000042 20 6 -0.000000516 0.000002737 0.000000708 21 6 0.000000102 -0.000000995 0.000004313 22 6 0.000000552 -0.000003114 -0.000002071 23 6 -0.000000354 0.000001571 0.000000154 24 6 0.000000144 -0.000000747 -0.000001405 25 6 -0.000000227 0.000000481 0.000005641 26 6 0.000000325 -0.000001826 -0.000001968 27 6 -0.000000156 0.000001064 -0.000000905 28 6 0.000000135 -0.000001021 -0.000001790 29 6 -0.000000208 0.000001593 -0.000000371 30 6 0.000000026 0.000000734 -0.000001129 31 6 -0.000000607 0.000001095 -0.000000504 32 1 0.000000166 -0.000001331 -0.000002110 33 1 0.000000307 -0.000001392 0.000001588 34 1 0.000000393 -0.000002525 0.000001078 35 1 -0.000000398 0.000002127 -0.000002642 36 1 -0.000000339 0.000001695 -0.000002966 37 1 -0.000000215 0.000000703 -0.000004312 38 1 -0.000000347 0.000001736 0.000001895 39 1 -0.000000560 0.000003227 0.000000730 40 1 0.000000178 -0.000001136 -0.000000217 41 1 -0.000000661 0.000004065 0.000000897 42 1 0.000000584 -0.000002769 0.000003629 43 1 0.000000710 -0.000004259 -0.000002259 44 1 -0.000000145 0.000001485 0.000006366 45 1 0.000000449 -0.000003084 -0.000002538 46 1 -0.000000289 0.000001638 -0.000000402 47 1 0.000000261 -0.000001853 -0.000002067 48 1 -0.000000521 0.000002902 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000153 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= 3.64D-11 DEPred=-2.56D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.50610850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24803 0.75197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 -0.00000 2.50106 R14 2.56122 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 -0.00000 0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 0.00000 -0.00000 0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 -0.00000 0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 -0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A47 2.20563 -0.00000 -0.00000 0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09676 A54 1.92763 -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 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.045391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702633 2.596027 2 9 0 -3.549742 -0.996925 1.767328 3 9 0 -6.992069 -0.956233 -1.398033 4 8 0 -0.814855 0.235599 -1.266425 5 7 0 -2.117991 2.018919 0.700415 6 7 0 1.555445 -1.053184 0.250007 7 7 0 -1.848160 2.725557 -0.421923 8 7 0 -3.657552 3.572037 0.623987 9 7 0 8.632058 0.992271 -1.669892 10 6 0 -1.513918 -0.222739 -0.135138 11 6 0 -0.878890 -1.581463 0.288212 12 6 0 -1.366036 0.817224 1.003270 13 6 0 -2.998719 -0.432973 -0.467662 14 6 0 -0.818773 -2.562055 -0.887488 15 6 0 0.489168 -1.409258 0.897563 16 6 0 -3.943089 -0.804520 0.487831 17 6 0 -3.470891 -0.248763 -1.767167 18 6 0 2.658562 -0.984797 1.075104 19 6 0 -5.286274 -0.986582 0.208980 20 6 0 -4.810129 -0.420903 -2.100108 21 6 0 -3.202411 2.529628 1.300663 22 6 0 2.416981 -1.301276 2.383377 23 6 0 -5.695604 -0.786900 -1.100033 24 6 0 3.953517 -0.574082 0.498793 25 6 0 -2.798453 3.644447 -0.421786 26 6 0 5.151759 -0.726314 1.207617 27 6 0 3.989665 -0.017019 -0.785370 28 6 0 6.357021 -0.323102 0.655854 29 6 0 5.189569 0.387692 -1.348632 30 6 0 6.378881 0.237070 -0.626872 31 6 0 7.624962 0.654458 -1.203883 32 1 0 -1.530684 -1.998299 1.060825 33 1 0 -0.311718 1.081033 1.105870 34 1 0 -1.733450 0.429162 1.952135 35 1 0 -0.159702 -2.178716 -1.667188 36 1 0 -1.814757 -2.714484 -1.309960 37 1 0 -0.436475 -3.527464 -0.547863 38 1 0 -1.011847 1.182597 -1.366722 39 1 0 -2.757869 0.030839 -2.532849 40 1 0 -5.983277 -1.271813 0.986477 41 1 0 -5.164108 -0.275476 -3.113361 42 1 0 -3.611546 2.120406 2.212942 43 1 0 3.101841 -1.308146 3.218277 44 1 0 -2.866348 4.390513 -1.200273 45 1 0 5.152426 -1.174138 2.195094 46 1 0 3.063246 0.096673 -1.335579 47 1 0 7.280161 -0.445738 1.210615 48 1 0 5.209117 0.820684 -2.342281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600381 4.266424 6.292515 0.000000 5 N 5.073543 3.504786 6.083719 2.957508 0.000000 6 N 2.560130 5.326195 8.705483 3.094972 4.809867 7 N 5.960933 4.641667 6.400638 2.825030 1.353436 8 N 7.158801 4.711080 5.976018 4.773511 2.188211 9 N 9.348244 12.812792 15.747505 9.485753 11.056036 10 C 3.851191 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108523 6.372228 2.392219 3.829887 12 C 3.662984 2.939982 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855146 14 C 3.920979 4.117750 6.399133 2.823204 5.019435 15 C 1.745161 4.152023 7.838615 3.014776 4.311443 16 C 5.233945 1.352351 3.588283 3.734315 3.368676 17 C 6.250860 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246787 9.962524 4.363113 5.654924 19 C 6.542098 2.333259 2.343746 4.864580 4.394606 20 C 7.399413 4.108216 2.353794 4.133792 4.587294 21 C 5.942302 3.574213 5.813406 4.189622 1.340555 22 C 1.715644 6.006158 10.146346 5.111537 5.867029 23 C 7.497148 3.587561 1.341007 4.989478 4.890148 24 C 3.981741 7.621475 11.115298 5.148685 6.605114 25 C 7.097833 5.186424 6.301248 4.033401 2.089188 26 C 4.705954 8.723682 12.422352 6.530441 7.787351 27 C 4.968842 8.019922 11.038839 4.835147 6.607274 28 C 6.079921 9.991665 13.521003 7.446014 8.792775 29 C 6.287149 9.380933 12.255646 6.006912 7.762727 30 C 6.759634 10.287491 13.446224 7.222110 8.782568 31 C 8.190716 11.680289 14.706787 8.450436 10.020641 32 H 2.775465 2.361883 6.079359 3.304361 4.075889 33 H 3.335180 3.903874 7.419371 2.568208 2.075246 34 H 3.345024 2.316634 6.387176 3.352672 2.059612 35 H 4.387734 4.968390 6.946088 2.533526 5.201978 36 H 4.787808 3.928089 5.468433 3.115235 5.151569 37 H 3.827756 4.632080 7.092943 3.849694 5.928580 38 H 5.213102 4.584048 6.351269 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328316 3.849142 40 H 6.948561 2.570483 2.608283 5.836132 5.084405 41 H 8.352198 5.191126 2.597541 4.752722 5.393325 42 H 5.821953 3.149626 5.825185 4.845614 2.128084 43 H 2.452566 6.815106 11.105007 6.151115 6.682488 44 H 8.044082 6.188551 6.756358 4.634254 3.130033 45 H 4.439710 8.714477 12.666760 7.041159 8.080139 46 H 4.897776 7.386176 10.110483 3.881205 5.889441 47 H 6.780734 10.858201 14.517651 8.492893 9.729343 48 H 7.108159 9.844297 12.366000 6.147197 8.023732 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695638 12.765250 0.000000 10 C 3.202962 2.981009 4.423999 10.333080 0.000000 11 C 2.491290 4.471487 5.864493 10.045716 1.558402 12 C 3.549772 2.430094 3.603318 10.350764 1.548989 13 C 4.651895 3.361873 4.203078 11.779290 1.536036 14 C 3.034386 5.406962 6.926061 10.127369 2.553754 15 C 1.297330 4.929588 6.487174 8.869376 2.546890 16 C 5.509290 4.204501 4.387975 12.884819 2.574380 17 C 5.475412 3.645479 4.511205 12.166799 2.548321 18 C 1.379249 6.026471 7.801381 6.864872 4.410783 19 C 6.842166 5.098887 4.858598 14.183300 3.864265 20 C 6.814936 4.635707 4.969175 13.523112 3.842575 21 C 6.047943 2.199929 1.323503 12.298062 3.533845 22 C 2.314100 6.502040 7.984021 7.766372 4.791464 23 C 7.380462 5.253572 5.111383 14.448947 4.328487 24 C 2.458086 6.737566 8.668008 5.389379 5.515266 25 C 6.440146 1.321899 1.355336 11.800356 4.085012 26 C 3.735952 7.973060 9.819390 4.831778 6.818199 27 C 2.840964 6.460187 8.564319 4.832479 5.545679 28 C 4.873691 8.819350 10.745456 3.509287 7.911222 29 C 4.223579 7.473555 9.607436 3.509909 6.839731 30 C 5.069438 8.597602 10.649725 2.595193 7.921458 31 C 6.470616 9.728358 11.796122 1.159968 9.242879 32 H 3.327891 4.961265 5.978549 10.939911 2.140846 33 H 2.962040 2.720159 4.199038 9.365034 2.164534 34 H 3.988912 3.304957 3.917118 10.994541 2.197698 35 H 2.807880 5.334179 7.110246 9.346134 2.829651 36 H 4.068375 5.512148 6.830549 11.090786 2.771192 37 H 3.275119 6.411629 7.883622 10.194373 3.500348 38 H 3.768756 1.993186 4.083149 9.650547 1.934901 39 H 5.246338 3.541903 4.828574 11.462961 2.713067 40 H 7.577764 5.921296 5.385469 15.026323 4.725859 41 H 7.554434 5.219727 5.571430 13.929285 4.711314 42 H 6.373584 3.227732 2.152703 12.893988 3.924774 43 H 3.356631 7.350124 8.731319 7.731068 5.807644 44 H 7.161662 2.101098 2.150310 11.999247 4.923989 45 H 4.090998 8.429982 10.129673 5.633763 7.125678 46 H 2.471784 5.645149 7.815829 5.650268 4.742732 47 H 5.836449 9.800435 11.667057 3.491822 8.899247 48 H 4.855992 7.557875 9.746103 3.492574 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839504 4.492047 17 C 3.566390 3.638965 1.394844 3.627518 4.912189 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448055 4.387811 2.448925 4.862399 5.831683 20 C 4.744008 4.798510 2.438489 4.688913 6.168097 21 C 4.829584 2.528447 3.456222 6.032825 5.413415 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194211 6.529098 24 C 4.940782 5.521583 7.020509 5.352435 3.585841 25 C 5.612393 3.475025 4.082593 6.531209 6.171634 26 C 6.159977 6.701188 8.326038 6.588374 4.722532 27 C 5.225218 5.707778 7.007958 5.441389 4.126025 28 C 7.353710 7.814515 9.423601 7.673776 5.972425 29 C 6.586579 6.977957 8.276331 6.709234 5.510734 30 C 7.537883 7.935847 9.402855 7.727175 6.302620 31 C 8.918587 9.259376 10.704538 9.041168 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183619 2.624187 34 H 2.746183 1.089004 2.863495 4.224627 3.071145 35 H 2.167379 4.190734 3.542104 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424007 2.714044 3.780128 3.754697 39 H 3.753460 3.880688 2.130288 3.631860 4.938102 40 H 5.161223 5.067867 3.424289 5.643454 6.474514 41 H 5.624891 5.706663 3.422490 5.391187 7.023710 42 H 4.987567 2.864246 3.752458 6.271977 5.568177 43 H 4.950374 5.420828 7.181150 5.813846 3.495998 44 H 6.467617 4.458131 4.880600 7.254557 7.021235 45 H 6.338682 6.919271 8.607019 6.861767 4.846117 46 H 4.581842 5.060429 6.146643 4.726488 3.725672 47 H 8.289199 8.740411 10.414997 8.629807 6.866146 48 H 7.053625 7.377354 8.512017 7.063625 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796355 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510818 4.147664 6.837621 4.230602 4.780757 22 C 6.655100 7.280236 1.367515 8.010442 8.550311 23 C 2.364938 2.384115 8.634956 1.385980 1.384979 24 C 7.899976 7.769314 1.475714 9.253534 9.142169 25 C 4.683044 4.173644 7.310923 5.294672 4.836391 26 C 9.123622 9.133865 2.510061 10.488926 10.501121 27 C 8.072781 7.528448 2.483908 9.379331 8.906629 28 C 10.312724 10.122471 3.780505 11.670743 11.502615 29 C 9.391454 8.693895 3.763538 10.679797 10.060442 30 C 10.434104 9.927452 4.269714 11.758903 11.304746 31 C 11.781779 11.146795 5.704916 13.091570 12.513637 32 H 2.751932 3.850041 4.310124 3.981667 4.820211 33 H 4.138132 4.472479 3.618171 5.461287 5.724492 34 H 2.923810 4.160707 4.696618 4.203032 5.158414 35 H 4.565801 3.833886 4.109528 5.587748 4.990370 36 H 3.377842 3.005262 5.356391 4.164644 3.854491 37 H 4.558885 4.630795 4.321855 5.527155 5.584715 38 H 3.997522 2.873333 4.912435 5.045681 4.187602 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411908 4.634006 7.088808 4.058812 5.147548 43 H 7.572319 8.317316 2.212293 8.917385 9.574534 44 H 5.567534 4.712718 8.037159 6.062606 5.266660 45 H 9.261736 9.535063 2.740362 10.627619 10.875138 46 H 7.295595 6.557479 2.672965 8.559999 7.927321 47 H 11.252222 11.157558 4.654904 12.617887 12.535415 48 H 9.716671 8.764531 4.630725 10.951181 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793612 8.843798 0.000000 24 C 7.841131 2.537993 9.782999 0.000000 25 C 2.091132 7.715560 5.337635 8.014522 0.000000 26 C 8.966715 3.031832 11.090275 1.400496 9.217613 27 C 7.909672 3.763457 9.720914 1.400251 7.721210 28 C 9.996830 4.411924 12.188684 2.421671 10.036208 29 C 9.057151 4.946488 10.951185 2.421943 8.676058 30 C 10.038544 5.208143 12.127059 2.794186 9.791615 31 C 11.270360 6.619395 13.398722 4.229411 10.871949 32 H 4.832631 4.221261 4.845963 5.693921 5.970424 33 H 3.239210 3.840992 6.110762 4.615212 3.884415 34 H 2.644660 4.517351 5.147155 5.954855 4.136157 35 H 6.343085 4.880192 5.736290 4.917815 6.513314 36 H 6.020104 5.791848 4.338274 6.412948 6.495577 37 H 6.910559 4.657284 5.956007 5.393513 7.551897 38 H 3.705132 5.655947 5.087987 5.587568 3.185211 39 H 4.597540 7.261052 3.369265 7.389146 4.185259 40 H 4.720475 8.515664 2.161347 9.973191 6.024610 41 H 5.585738 9.420154 2.144185 9.811622 5.310997 42 H 1.080328 6.933981 4.875606 8.211501 3.150495 43 H 7.625572 1.079879 9.813997 2.942753 8.520077 44 H 3.135364 8.552927 5.900876 8.604917 1.080400 45 H 9.182657 2.744863 11.344054 2.162148 9.658328 46 H 7.219938 4.025239 8.806454 2.146489 6.912397 47 H 10.897029 5.075218 13.184307 3.404368 10.998764 48 H 9.324448 5.884775 11.092359 3.404938 8.705350 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755557 4.825392 6.829802 6.063782 6.962670 34 H 7.021078 6.359800 8.228120 7.669743 8.514580 35 H 6.211731 4.761070 7.162926 5.941601 7.047790 36 H 7.669639 6.422058 8.738483 7.660650 8.735787 37 H 6.492805 5.654233 7.607132 6.900872 7.786336 38 H 6.947029 5.176116 7.788336 6.252181 7.487607 39 H 8.782174 6.970307 9.663039 8.043101 9.335709 40 H 11.150583 10.206543 12.381128 11.534260 12.557968 41 H 11.193357 9.448699 12.122115 10.523910 11.818880 42 H 9.268765 8.446116 10.381117 9.651255 10.555573 43 H 2.929752 4.299353 4.258229 5.300106 5.283167 44 H 9.811722 8.161090 10.523018 8.996798 10.151557 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276944 3.312128 0.000000 34 H 9.878819 2.593861 1.778320 0.000000 35 H 8.297139 3.058463 4.282397 4.730455 0.000000 36 H 10.023438 2.492838 4.743555 4.531047 1.775913 37 H 9.105251 2.474573 4.897820 4.856647 1.774434 38 H 8.654474 4.034882 2.571810 3.478963 3.480640 39 H 10.486096 4.305563 4.508529 4.617702 3.518802 40 H 13.917340 4.512084 6.141394 4.678337 6.463624 41 H 12.964227 5.796009 6.571736 6.158342 5.545973 42 H 11.835658 4.756164 3.632460 2.540782 6.741890 43 H 6.623136 5.156666 4.671491 5.291634 5.938294 44 H 11.136682 6.907495 4.774629 5.187816 7.120302 45 H 4.583693 6.828599 6.010746 7.074241 6.644179 46 H 4.597578 5.588904 4.280189 5.824766 3.959135 47 H 2.675653 8.947842 7.744587 9.086280 8.163120 48 H 2.675796 8.059324 6.514379 8.172792 6.186790 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149876 4.689410 2.394783 0.000000 40 H 4.973076 6.181357 6.023021 4.948314 0.000000 41 H 4.518758 6.285517 4.734764 2.494156 4.297952 42 H 6.246235 7.042837 4.522379 5.255243 4.316998 43 H 6.830495 5.623954 6.644430 8.318926 9.355299 44 H 7.183234 8.308085 3.709124 4.560074 6.823419 45 H 7.949824 6.655657 7.499267 9.293986 11.201526 46 H 5.630113 5.099305 4.217415 5.943329 9.439506 47 H 9.706598 8.493277 8.834679 10.723931 13.291028 48 H 7.930819 7.348403 6.307384 8.008310 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043195 0.000000 43 H 10.463363 7.604948 0.000000 44 H 5.541755 4.166382 9.360426 0.000000 45 H 11.636931 9.362774 2.295595 10.334147 0.000000 46 H 8.425459 7.825621 4.765775 7.322257 4.294798 47 H 13.175189 11.234724 4.715168 11.495797 2.455000 48 H 10.459442 10.012164 6.316037 8.902864 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627302 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 3103.0274858865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853657827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2797. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1143. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000558 -0.000003400 -0.000002235 2 9 0.000000368 -0.000002212 -0.000000364 3 9 -0.000000338 0.000001934 0.000000413 4 8 -0.000000235 0.000001667 0.000000643 5 7 0.000000176 -0.000000926 0.000003129 6 7 -0.000000053 -0.000000416 -0.000001588 7 7 0.000000025 0.000000514 0.000004141 8 7 0.000000202 -0.000000690 0.000005489 9 7 -0.000000339 0.000001870 -0.000000499 10 6 -0.000000084 0.000000179 0.000000177 11 6 0.000000021 -0.000000374 -0.000001744 12 6 0.000000244 -0.000001244 0.000001471 13 6 -0.000000163 0.000000636 0.000000229 14 6 -0.000000256 0.000001135 -0.000002987 15 6 0.000000222 -0.000001152 -0.000001823 16 6 0.000000131 -0.000000537 -0.000000193 17 6 -0.000000325 0.000002335 0.000000657 18 6 0.000000172 -0.000001506 -0.000001742 19 6 0.000000056 -0.000000178 0.000000031 20 6 -0.000000464 0.000002795 0.000000605 21 6 0.000000503 -0.000001671 0.000004053 22 6 0.000000492 -0.000003128 -0.000002015 23 6 -0.000000265 0.000001507 0.000000383 24 6 0.000000122 -0.000000747 -0.000001485 25 6 -0.000000060 0.000000607 0.000005333 26 6 0.000000302 -0.000001723 -0.000001924 27 6 -0.000000185 0.000000902 -0.000000809 28 6 0.000000150 -0.000001000 -0.000001728 29 6 -0.000000245 0.000001556 -0.000000511 30 6 -0.000000108 0.000000595 -0.000000957 31 6 -0.000000260 0.000001325 -0.000000703 32 1 0.000000207 -0.000001357 -0.000002133 33 1 0.000000251 -0.000001436 0.000001569 34 1 0.000000466 -0.000002484 0.000001017 35 1 -0.000000412 0.000002105 -0.000002642 36 1 -0.000000333 0.000001692 -0.000002968 37 1 -0.000000199 0.000000674 -0.000004317 38 1 -0.000000245 0.000001707 0.000001848 39 1 -0.000000582 0.000003285 0.000000749 40 1 0.000000186 -0.000001156 -0.000000214 41 1 -0.000000689 0.000004098 0.000000874 42 1 0.000000528 -0.000002778 0.000003606 43 1 0.000000686 -0.000004242 -0.000002243 44 1 -0.000000151 0.000001580 0.000006370 45 1 0.000000447 -0.000002979 -0.000002507 46 1 -0.000000290 0.000001585 -0.000000434 47 1 0.000000251 -0.000001767 -0.000002046 48 1 -0.000000488 0.000002822 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000025 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.36D-11 DEPred=-7.05D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.09701784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.128702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702627 2.596027 2 9 0 -3.549740 -0.996938 1.767324 3 9 0 -6.992067 -0.956239 -1.398037 4 8 0 -0.814855 0.235607 -1.266421 5 7 0 -2.117998 2.018920 0.700419 6 7 0 1.555447 -1.053179 0.250007 7 7 0 -1.848166 2.725560 -0.421918 8 7 0 -3.657565 3.572033 0.623988 9 7 0 8.632065 0.992251 -1.669898 10 6 0 -1.513919 -0.222734 -0.135136 11 6 0 -0.878888 -1.581458 0.288212 12 6 0 -1.366040 0.817227 1.003274 13 6 0 -2.998719 -0.432971 -0.467662 14 6 0 -0.818769 -2.562049 -0.887489 15 6 0 0.489169 -1.409252 0.897564 16 6 0 -3.943088 -0.804527 0.487829 17 6 0 -3.470891 -0.248755 -1.767166 18 6 0 2.658563 -0.984792 1.075105 19 6 0 -5.286272 -0.986592 0.208976 20 6 0 -4.810129 -0.420898 -2.100108 21 6 0 -3.202421 2.529626 1.300665 22 6 0 2.416982 -1.301270 2.383378 23 6 0 -5.695602 -0.786904 -1.100036 24 6 0 3.953520 -0.574081 0.498793 25 6 0 -2.798463 3.644447 -0.421783 26 6 0 5.151761 -0.726307 1.207620 27 6 0 3.989670 -0.017028 -0.785375 28 6 0 6.357024 -0.323100 0.655856 29 6 0 5.189575 0.387677 -1.348638 30 6 0 6.378885 0.237061 -0.626875 31 6 0 7.624968 0.654443 -1.203887 32 1 0 -1.530681 -1.998297 1.060824 33 1 0 -0.311724 1.081038 1.105875 34 1 0 -1.733455 0.429162 1.952138 35 1 0 -0.159700 -2.178707 -1.667189 36 1 0 -1.814753 -2.714479 -1.309962 37 1 0 -0.436470 -3.527457 -0.547865 38 1 0 -1.011847 1.182605 -1.366716 39 1 0 -2.757870 0.030854 -2.532846 40 1 0 -5.983274 -1.271830 0.986471 41 1 0 -5.164108 -0.275465 -3.113360 42 1 0 -3.611557 2.120401 2.212943 43 1 0 3.101842 -1.308140 3.218278 44 1 0 -2.866359 4.390512 -1.200270 45 1 0 5.152426 -1.174123 2.195101 46 1 0 3.063252 0.096659 -1.335586 47 1 0 7.280163 -0.445732 1.210619 48 1 0 5.209125 0.820661 -2.342290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447543 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600379 4.266424 6.292516 0.000000 5 N 5.073542 3.504792 6.083719 2.957508 0.000000 6 N 2.560130 5.326194 8.705483 3.094973 4.809872 7 N 5.960931 4.641672 6.400638 2.825028 1.353436 8 N 7.158801 4.711087 5.976014 4.773509 2.188211 9 N 9.348244 12.812796 15.747509 9.485758 11.056054 10 C 3.851190 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108518 6.372228 2.392219 3.829887 12 C 3.662983 2.939985 6.368960 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920979 4.117743 6.399132 2.823205 5.019435 15 C 1.745161 4.152021 7.838616 3.014776 4.311444 16 C 5.233944 1.352351 3.588283 3.734316 3.368679 17 C 6.250861 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246787 9.962525 4.363113 5.654929 19 C 6.542097 2.333259 2.343747 4.864580 4.394608 20 C 7.399414 4.108215 2.353794 4.133793 4.587290 21 C 5.942303 3.574220 5.813403 4.189621 1.340555 22 C 1.715644 6.006157 10.146347 5.111536 5.867032 23 C 7.497148 3.587561 1.341007 4.989480 4.890147 24 C 3.981741 7.621476 11.115300 5.148687 6.605123 25 C 7.097832 5.186430 6.301245 4.033398 2.089188 26 C 4.705953 8.723682 12.422354 6.530442 7.787357 27 C 4.968842 8.019926 11.038842 4.835152 6.607291 28 C 6.079921 9.991666 13.521005 7.446016 8.792784 29 C 6.287150 9.380938 12.255649 6.006918 7.762745 30 C 6.759634 10.287495 13.446227 7.222114 8.782583 31 C 8.190716 11.680293 14.706791 8.450441 10.020657 32 H 2.775465 2.361877 6.079360 3.304361 4.075889 33 H 3.335179 3.903876 7.419371 2.568207 2.075246 34 H 3.345024 2.316637 6.387175 3.352672 2.059613 35 H 4.387735 4.968384 6.946086 2.533527 5.201978 36 H 4.787809 3.928080 5.468431 3.115236 5.151568 37 H 3.827758 4.632071 7.092941 3.849695 5.928580 38 H 5.213099 4.584050 6.351272 0.972456 2.489184 39 H 6.457840 4.491645 4.493391 2.328317 3.849136 40 H 6.948559 2.570483 2.608283 5.836133 5.084409 41 H 8.352200 5.191126 2.597541 4.752723 5.393320 42 H 5.821954 3.149634 5.825181 4.845613 2.128084 43 H 2.452566 6.815106 11.105008 6.151114 6.682491 44 H 8.044080 6.188557 6.756354 4.634250 3.130033 45 H 4.439709 8.714475 12.666760 7.041159 8.080140 46 H 4.897777 7.386181 10.110486 3.881212 5.889462 47 H 6.780733 10.858202 14.517653 8.492895 9.729350 48 H 7.108160 9.844303 12.366004 6.147204 8.023755 6 7 8 9 10 6 N 0.000000 7 N 5.129809 0.000000 8 N 6.979108 2.254852 0.000000 9 N 7.612381 10.695657 12.765273 0.000000 10 C 3.202964 2.981008 4.423997 10.333086 0.000000 11 C 2.491290 4.471487 5.864492 10.045716 1.558402 12 C 3.549777 2.430093 3.603318 10.350778 1.548989 13 C 4.651896 3.361872 4.203075 11.779295 1.536036 14 C 3.034384 5.406961 6.926059 10.127363 2.553754 15 C 1.297330 4.929588 6.487175 8.869376 2.546891 16 C 5.509290 4.204503 4.387977 12.884824 2.574380 17 C 5.475414 3.645474 4.511196 12.166804 2.548321 18 C 1.379250 6.026475 7.801387 6.864872 4.410785 19 C 6.842166 5.098890 4.858600 14.183304 3.864265 20 C 6.814938 4.635703 4.969165 13.523116 3.842576 21 C 6.047948 2.199929 1.323503 12.298083 3.533844 22 C 2.314101 6.502041 7.984025 7.766372 4.791464 23 C 7.380463 5.253571 5.111379 14.448951 4.328487 24 C 2.458086 6.737574 8.668019 5.389379 5.515269 25 C 6.440149 1.321899 1.355337 11.800378 4.085011 26 C 3.735953 7.973065 9.819398 4.831777 6.818201 27 C 2.840963 6.460203 8.564337 4.832479 5.545685 28 C 4.873692 8.819358 10.745467 3.509287 7.911225 29 C 4.223579 7.473574 9.607458 3.509909 6.839738 30 C 5.069438 8.597617 10.649743 2.595193 7.921463 31 C 6.470616 9.728374 11.796143 1.159968 9.242885 32 H 3.327891 4.961264 5.978548 10.939910 2.140846 33 H 2.962046 2.720158 4.199039 9.365050 2.164533 34 H 3.988917 3.304957 3.917119 10.994554 2.197698 35 H 2.807879 5.334178 7.110244 9.346128 2.829651 36 H 4.068374 5.512147 6.830545 11.090780 2.771192 37 H 3.275116 6.411628 7.883620 10.194363 3.500348 38 H 3.768756 1.993184 4.083147 9.650555 1.934902 39 H 5.246342 3.541895 4.828561 11.462966 2.713068 40 H 7.577764 5.921301 5.385474 15.026327 4.725859 41 H 7.554436 5.219721 5.571417 13.929289 4.711315 42 H 6.373590 3.227732 2.152703 12.894009 3.924773 43 H 3.356631 7.350126 8.731324 7.731069 5.807645 44 H 7.161665 2.101098 2.150310 11.999270 4.923987 45 H 4.090999 8.429983 10.129676 5.633763 7.125678 46 H 2.471783 5.645169 7.815851 5.650268 4.742740 47 H 5.836449 9.800442 11.667067 3.491821 8.899250 48 H 4.855991 7.557899 9.746130 3.492574 7.152588 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839499 4.492046 17 C 3.566392 3.638963 1.394844 3.627521 4.912190 18 C 3.672707 4.410201 5.889778 4.293175 2.217647 19 C 4.448053 4.387812 2.448925 4.862395 5.831682 20 C 4.744010 4.798508 2.438489 4.688915 6.168099 21 C 4.829583 2.528447 3.456220 6.032824 5.413417 22 C 3.915481 4.550162 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194210 6.529098 24 C 4.940782 5.521591 7.020511 5.352433 3.585841 25 C 5.612392 3.475024 4.082590 6.531206 6.171634 26 C 6.159978 6.701193 8.326040 6.588373 4.722532 27 C 5.225217 5.707792 7.007963 5.441383 4.126025 28 C 7.353710 7.814523 9.423603 7.673774 5.972426 29 C 6.586578 6.977972 8.276336 6.709228 5.510734 30 C 7.537883 7.935859 9.402859 7.727171 6.302620 31 C 8.918586 9.259389 10.704542 9.041163 7.719751 32 H 1.093397 2.820921 2.634701 2.149548 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863495 4.224627 3.071148 35 H 2.167379 4.190734 3.542103 1.090530 2.755186 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424006 2.714046 3.780129 3.754695 39 H 3.753464 3.880686 2.130288 3.631867 4.938105 40 H 5.161220 5.067868 3.424289 5.643448 6.474513 41 H 5.624893 5.706661 3.422490 5.391191 7.023712 42 H 4.987567 2.864246 3.752456 6.271975 5.568179 43 H 4.950374 5.420830 7.181151 5.813846 3.495998 44 H 6.467615 4.458130 4.880596 7.254554 7.021234 45 H 6.338683 6.919272 8.607019 6.861769 4.846117 46 H 4.581841 5.060446 6.146649 4.726479 3.725671 47 H 8.289199 8.740417 10.414999 8.629806 6.866146 48 H 7.053625 7.377372 8.512022 7.063616 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796357 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510821 4.147657 6.837628 4.230603 4.780749 22 C 6.655100 7.280237 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899978 7.769317 1.475714 9.253536 9.142171 25 C 4.683046 4.173635 7.310928 5.294674 4.836383 26 C 9.123623 9.133868 2.510062 10.488927 10.501124 27 C 8.072785 7.528452 2.483908 9.379334 8.906633 28 C 10.312726 10.122474 3.780505 11.670744 11.502618 29 C 9.391458 8.693899 3.763538 10.679801 10.060446 30 C 10.434108 9.927456 4.269714 11.758907 11.304750 31 C 11.781783 11.146799 5.704916 13.091574 12.513641 32 H 2.751930 3.850044 4.310124 3.981665 4.820213 33 H 4.138133 4.472477 3.618177 5.461287 5.724491 34 H 2.923811 4.160706 4.696624 4.203033 5.158413 35 H 4.565797 3.833889 4.109527 5.587744 4.990372 36 H 3.377836 3.005266 5.356390 4.164638 3.854494 37 H 4.558880 4.630799 4.321852 5.527150 5.584717 38 H 3.997524 2.873334 4.912435 5.045685 4.187604 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411911 4.633999 7.088816 4.058813 5.147541 43 H 7.572320 8.317318 2.212293 8.917385 9.574535 44 H 5.567535 4.712709 8.037163 6.062607 5.266651 45 H 9.261736 9.535065 2.740363 10.627619 10.875140 46 H 7.295600 6.557484 2.672965 8.560004 7.927325 47 H 11.252223 11.157561 4.654904 12.617888 12.535417 48 H 9.716677 8.764536 4.630725 10.951187 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793608 8.843799 0.000000 24 C 7.841141 2.537993 9.783001 0.000000 25 C 2.091132 7.715563 5.337632 8.014531 0.000000 26 C 8.966723 3.031831 11.090277 1.400496 9.217619 27 C 7.909690 3.763458 9.720917 1.400251 7.721227 28 C 9.996841 4.411924 12.188686 2.421671 10.036218 29 C 9.057171 4.946488 10.951188 2.421943 8.676079 30 C 10.038561 5.208144 12.127062 2.794186 9.791632 31 C 11.270379 6.619395 13.398726 4.229411 10.871969 32 H 4.832631 4.221261 4.845963 5.693921 5.970423 33 H 3.239210 3.840994 6.110761 4.615222 3.884415 34 H 2.644660 4.517354 5.147154 5.954863 4.136157 35 H 6.343084 4.880192 5.736288 4.917812 6.513312 36 H 6.020101 5.791848 4.338272 6.412946 6.495574 37 H 6.910557 4.657283 5.956006 5.393508 7.551895 38 H 3.705131 5.655944 5.087990 5.587570 3.185209 39 H 4.597531 7.261054 3.369265 7.389150 4.185246 40 H 4.720479 8.515664 2.161347 9.973192 6.024614 41 H 5.585729 9.420156 2.144185 9.811624 5.310986 42 H 1.080328 6.933986 4.875602 8.211512 3.150495 43 H 7.625577 1.079879 9.813998 2.942753 8.520080 44 H 3.135364 8.552929 5.900873 8.604926 1.080400 45 H 9.182660 2.744862 11.344055 2.162149 9.658330 46 H 7.219959 4.025240 8.806458 2.146489 6.912419 47 H 10.897038 5.075217 13.184309 3.404368 10.998772 48 H 9.324473 5.884776 11.092364 3.404938 8.705376 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804009 6.148834 8.073796 7.527298 8.390852 33 H 5.755564 4.825408 6.829811 6.063800 6.962684 34 H 7.021083 6.359813 8.228128 7.669757 8.514592 35 H 6.211732 4.761063 7.162925 5.941594 7.047786 36 H 7.669639 6.422053 8.738482 7.660645 8.735783 37 H 6.492803 5.654223 7.607128 6.900861 7.786328 38 H 6.947030 5.176124 7.788338 6.252189 7.487613 39 H 8.782178 6.970312 9.663043 8.043106 9.335714 40 H 11.150583 10.206546 12.381129 11.534264 12.557971 41 H 11.193359 9.448702 12.122118 10.523914 11.818883 42 H 9.268773 8.446133 10.381128 9.651275 10.555589 43 H 2.929751 4.299354 4.258229 5.300108 5.283168 44 H 9.811728 8.161108 10.523029 8.996820 10.151575 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276959 3.312128 0.000000 34 H 9.878832 2.593861 1.778320 0.000000 35 H 8.297134 3.058463 4.282399 4.730456 0.000000 36 H 10.023433 2.492837 4.743555 4.531046 1.775912 37 H 9.105242 2.474573 4.897821 4.856647 1.774434 38 H 8.654481 4.034882 2.571808 3.478963 3.480641 39 H 10.486101 4.305567 4.508527 4.617700 3.518808 40 H 13.917343 4.512080 6.141395 4.678338 6.463618 41 H 12.964231 5.796012 6.571734 6.158340 5.545976 42 H 11.835677 4.756164 3.632461 2.540782 6.741889 43 H 6.623137 5.156665 4.671493 5.291638 5.938294 44 H 11.136703 6.907493 4.774629 5.187816 7.120299 45 H 4.583693 6.828599 6.010748 7.074242 6.644182 46 H 4.597578 5.588903 4.280210 5.824781 3.959125 47 H 2.675653 8.947841 7.744594 9.086286 8.163120 48 H 2.675796 8.059323 6.514400 8.172808 6.186780 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979339 4.815212 0.000000 39 H 3.149884 4.689417 2.394783 0.000000 40 H 4.973068 6.181350 6.023025 4.948314 0.000000 41 H 4.518762 6.285522 4.734766 2.494155 4.297952 42 H 6.246232 7.042836 4.522378 5.255235 4.317002 43 H 6.830494 5.623954 6.644428 8.318928 9.355299 44 H 7.183230 8.308082 3.709121 4.560060 6.823424 45 H 7.949827 6.655659 7.499265 9.293989 11.201524 46 H 5.630105 5.099291 4.217426 5.943334 9.439510 47 H 9.706597 8.493275 8.834680 10.723934 13.291028 48 H 7.930812 7.348389 6.307396 8.008315 11.862924 41 42 43 44 45 41 H 0.000000 42 H 6.043186 0.000000 43 H 10.463365 7.604954 0.000000 44 H 5.541742 4.166382 9.360429 0.000000 45 H 11.636934 9.362777 2.295592 10.334148 0.000000 46 H 8.425462 7.825641 4.765777 7.322279 4.294798 47 H 13.175191 11.234734 4.715167 11.495805 2.454999 48 H 10.459446 10.012187 6.316039 8.902892 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627301 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 3103.0272495474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851294451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1268 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2287 1769. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000481 -0.000003343 -0.000002208 2 9 0.000000362 -0.000002200 -0.000000333 3 9 -0.000000249 0.000001945 0.000000440 4 8 -0.000000266 0.000001496 0.000000608 5 7 0.000000208 -0.000000928 0.000003141 6 7 0.000000113 -0.000000373 -0.000001537 7 7 -0.000000098 0.000000566 0.000003844 8 7 0.000000360 -0.000000838 0.000005485 9 7 -0.000000416 0.000001912 -0.000000464 10 6 0.000000069 0.000000186 0.000000103 11 6 0.000000019 -0.000000398 -0.000001729 12 6 0.000000309 -0.000001320 0.000001496 13 6 -0.000000049 0.000000680 0.000000142 14 6 -0.000000240 0.000001119 -0.000003030 15 6 0.000000160 -0.000001223 -0.000001791 16 6 -0.000000001 -0.000000559 0.000000052 17 6 -0.000000417 0.000002307 0.000000494 18 6 0.000000203 -0.000001474 -0.000001753 19 6 0.000000047 -0.000000136 0.000000025 20 6 -0.000000462 0.000002753 0.000000654 21 6 0.000000224 -0.000001455 0.000004116 22 6 0.000000515 -0.000003181 -0.000002128 23 6 -0.000000310 0.000001550 0.000000280 24 6 0.000000128 -0.000000777 -0.000001465 25 6 0.000000006 0.000000638 0.000005511 26 6 0.000000224 -0.000001746 -0.000001973 27 6 -0.000000160 0.000000906 -0.000000791 28 6 0.000000096 -0.000001114 -0.000001582 29 6 -0.000000404 0.000001582 -0.000000526 30 6 -0.000000193 0.000000629 -0.000000977 31 6 -0.000000007 0.000001336 -0.000000807 32 1 0.000000181 -0.000001346 -0.000002092 33 1 0.000000319 -0.000001452 0.000001596 34 1 0.000000410 -0.000002503 0.000001060 35 1 -0.000000406 0.000002113 -0.000002647 36 1 -0.000000347 0.000001693 -0.000002968 37 1 -0.000000204 0.000000689 -0.000004315 38 1 -0.000000333 0.000001771 0.000001856 39 1 -0.000000508 0.000003264 0.000000742 40 1 0.000000187 -0.000001125 -0.000000203 41 1 -0.000000668 0.000004072 0.000000897 42 1 0.000000558 -0.000002775 0.000003629 43 1 0.000000683 -0.000004227 -0.000002251 44 1 -0.000000135 0.000001566 0.000006381 45 1 0.000000466 -0.000003008 -0.000002536 46 1 -0.000000271 0.000001624 -0.000000417 47 1 0.000000296 -0.000001787 -0.000002050 48 1 -0.000000477 0.000002890 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001756 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 0.000000059 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.18D-12 DEPred=-2.13D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.90378430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 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0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.929934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702647 2.596022 2 9 0 -3.549741 -0.996890 1.767337 3 9 0 -6.992075 -0.956229 -1.398016 4 8 0 -0.814858 0.235583 -1.266440 5 7 0 -2.117979 2.018917 0.700400 6 7 0 1.555442 -1.053190 0.250005 7 7 0 -1.848161 2.725547 -0.421947 8 7 0 -3.657526 3.572051 0.623992 9 7 0 8.632050 0.992307 -1.669871 10 6 0 -1.513917 -0.222746 -0.135147 11 6 0 -0.878893 -1.581471 0.288207 12 6 0 -1.366024 0.817222 1.003256 13 6 0 -2.998721 -0.432976 -0.467663 14 6 0 -0.818776 -2.562066 -0.887490 15 6 0 0.489165 -1.409267 0.897560 16 6 0 -3.943090 -0.804502 0.487839 17 6 0 -3.470894 -0.248785 -1.767169 18 6 0 2.658558 -0.984805 1.075103 19 6 0 -5.286277 -0.986561 0.208994 20 6 0 -4.810134 -0.420924 -2.100105 21 6 0 -3.202382 2.529642 1.300666 22 6 0 2.416978 -1.301289 2.383374 23 6 0 -5.695608 -0.786898 -1.100022 24 6 0 3.953513 -0.574083 0.498795 25 6 0 -2.798445 3.644447 -0.421797 26 6 0 5.151757 -0.726338 1.207610 27 6 0 3.989657 -0.016988 -0.785355 28 6 0 6.357018 -0.323118 0.655852 29 6 0 5.189560 0.387731 -1.348611 30 6 0 6.378874 0.237087 -0.626860 31 6 0 7.624955 0.654485 -1.203866 32 1 0 -1.530688 -1.998304 1.060820 33 1 0 -0.311704 1.081028 1.105847 34 1 0 -1.733433 0.429165 1.952124 35 1 0 -0.159702 -2.178730 -1.667190 36 1 0 -1.814760 -2.714492 -1.309966 37 1 0 -0.436483 -3.527476 -0.547862 38 1 0 -1.011856 1.182579 -1.366746 39 1 0 -2.757871 0.030800 -2.532858 40 1 0 -5.983280 -1.271774 0.986496 41 1 0 -5.164114 -0.275512 -3.113360 42 1 0 -3.611504 2.120429 2.212955 43 1 0 3.101838 -1.308159 3.218274 44 1 0 -2.866347 4.390508 -1.200288 45 1 0 5.152425 -1.174189 2.195075 46 1 0 3.063235 0.096721 -1.335556 47 1 0 7.280160 -0.445772 1.210605 48 1 0 5.209106 0.820748 -2.342250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754639 4.676620 0.000000 4 O 4.600388 4.266425 6.292514 0.000000 5 N 5.073547 3.504767 6.083720 2.957510 0.000000 6 N 2.560131 5.326195 8.705482 3.094974 4.809857 7 N 5.960944 4.641646 6.400627 2.825032 1.353436 8 N 7.158800 4.711059 5.976040 4.773522 2.188210 9 N 9.348243 12.812780 15.747506 9.485750 11.056004 10 C 3.851194 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108535 6.372226 2.392219 3.829887 12 C 3.662988 2.939974 6.368963 2.406991 1.449562 13 C 5.014519 2.369990 4.133549 2.419560 2.855146 14 C 3.920976 4.117773 6.399138 2.823200 5.019436 15 C 1.745161 4.152027 7.838613 3.014781 4.311441 16 C 5.233943 1.352351 3.588283 3.734315 3.368666 17 C 6.250857 3.613671 3.610466 2.745882 3.614105 18 C 2.534430 6.246784 9.962522 4.363117 5.654914 19 C 6.542095 2.333259 2.343746 4.864579 4.394598 20 C 7.399408 4.108216 2.353794 4.133791 4.587303 21 C 5.942299 3.574195 5.813429 4.189631 1.340555 22 C 1.715645 6.006155 10.146342 5.111544 5.867027 23 C 7.497143 3.587561 1.341007 4.989477 4.890149 24 C 3.981741 7.621469 11.115296 5.148687 6.605097 25 C 7.097840 5.186402 6.301250 4.033409 2.089188 26 C 4.705954 8.723678 12.422350 6.530445 7.787346 27 C 4.968840 8.019911 11.038839 4.835142 6.607238 28 C 6.079920 9.991659 13.521002 7.446017 8.792764 29 C 6.287148 9.380921 12.255647 6.006907 7.762689 30 C 6.759632 10.287482 13.446225 7.222108 8.782543 31 C 8.190715 11.680279 14.706789 8.450434 10.020612 32 H 2.775464 2.361900 6.079354 3.304361 4.075890 33 H 3.335191 3.903869 7.419373 2.568207 2.075247 34 H 3.345021 2.316626 6.387180 3.352672 2.059612 35 H 4.387731 4.968409 6.946099 2.533523 5.201979 36 H 4.787807 3.928118 5.468440 3.115227 5.151570 37 H 3.827753 4.632104 7.092944 3.849692 5.928580 38 H 5.213116 4.584040 6.351259 0.972456 2.489189 39 H 6.457834 4.491646 4.493392 2.328315 3.849160 40 H 6.948558 2.570483 2.608282 5.836132 5.084393 41 H 8.352192 5.191126 2.597541 4.752721 5.393340 42 H 5.821942 3.149614 5.825220 4.845623 2.128084 43 H 2.452567 6.815102 11.105002 6.151123 6.682486 44 H 8.044091 6.188528 6.756354 4.634262 3.130033 45 H 4.439710 8.714476 12.666756 7.041166 8.080146 46 H 4.897774 7.386162 10.110483 3.881194 5.889392 47 H 6.780734 10.858197 14.517650 8.492898 9.729338 48 H 7.108158 9.844283 12.366003 6.147188 8.023684 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612382 10.695618 12.765208 0.000000 10 C 3.202958 2.981007 4.424006 10.333071 0.000000 11 C 2.491290 4.471487 5.864498 10.045717 1.558402 12 C 3.549759 2.430095 3.603318 10.350736 1.548989 13 C 4.651893 3.361866 4.203091 11.779285 1.536036 14 C 3.034388 5.406960 6.926072 10.127378 2.553754 15 C 1.297330 4.929592 6.487173 8.869376 2.546890 16 C 5.509289 4.204484 4.387972 12.884812 2.574381 17 C 5.475410 3.645482 4.511238 12.166800 2.548320 18 C 1.379249 6.026473 7.801368 6.864871 4.410780 19 C 6.842166 5.098869 4.858600 14.183295 3.864265 20 C 6.814934 4.635707 4.969211 13.523114 3.842575 21 C 6.047930 2.199929 1.323503 12.298019 3.533852 22 C 2.314101 6.502049 7.984012 7.766370 4.791465 23 C 7.380461 5.253562 5.111403 14.448947 4.328487 24 C 2.458086 6.737562 8.667988 5.389378 5.515261 25 C 6.440143 1.321899 1.355336 11.800328 4.085016 26 C 3.735950 7.973068 9.819380 4.831778 6.818197 27 C 2.840966 6.460161 8.564278 4.832479 5.545668 28 C 4.873690 8.819352 10.745438 3.509288 7.911218 29 C 4.223581 7.473526 9.607392 3.509908 6.839720 30 C 5.069439 8.597588 10.649692 2.595194 7.921450 31 C 6.470617 9.728341 11.796085 1.159968 9.242871 32 H 3.327891 4.961265 5.978554 10.939912 2.140846 33 H 2.962024 2.720164 4.199035 9.365000 2.164534 34 H 3.988895 3.304957 3.917116 10.994508 2.197697 35 H 2.807881 5.334178 7.110258 9.346142 2.829652 36 H 4.068376 5.512142 6.830563 11.090794 2.771192 37 H 3.275125 6.411628 7.883631 10.194391 3.500348 38 H 3.768762 1.993189 4.083158 9.650545 1.934900 39 H 5.246335 3.541918 4.828616 11.462964 2.713066 40 H 7.577765 5.921275 5.385460 15.026317 4.725860 41 H 7.554432 5.219732 5.571476 13.929291 4.711314 42 H 6.373567 3.227732 2.152702 12.893937 3.924783 43 H 3.356631 7.350135 8.731308 7.731064 5.807645 44 H 7.161662 2.101098 2.150310 11.999225 4.923992 45 H 4.090994 8.430003 10.129676 5.633764 7.125679 46 H 2.471789 5.645106 7.815777 5.650268 4.742717 47 H 5.836447 9.800445 11.667047 3.491822 8.899246 48 H 4.855995 7.557832 9.746046 3.492574 7.152567 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532138 3.910754 3.075945 0.000000 15 C 1.507497 2.900026 3.870700 2.495207 0.000000 16 C 3.167466 3.088190 1.393862 3.839519 4.492048 17 C 3.566384 3.638970 1.394844 3.627511 4.912185 18 C 3.672706 4.410184 5.889774 4.293178 2.217647 19 C 4.448059 4.387809 2.448925 4.862413 5.831683 20 C 4.744003 4.798515 2.438489 4.688908 6.168094 21 C 4.829589 2.528447 3.456237 6.032835 5.413411 22 C 3.915481 4.550156 6.181599 4.770557 2.436343 23 C 5.075360 5.073686 2.792551 5.194216 6.529096 24 C 4.940782 5.521565 7.020506 5.352439 3.585841 25 C 5.612397 3.475026 4.082596 6.531214 6.171637 26 C 6.159975 6.701180 8.326037 6.588369 4.722530 27 C 5.225220 5.707745 7.007952 5.441405 4.126026 28 C 7.353708 7.814502 9.423598 7.673775 5.972424 29 C 6.586581 6.977923 8.276325 6.709250 5.510735 30 C 7.537883 7.935822 9.402851 7.727183 6.302620 31 C 8.918587 9.259350 10.704534 9.041177 7.719751 32 H 1.093397 2.820925 2.634698 2.149549 2.110313 33 H 2.842383 1.091654 3.462398 4.183617 2.624185 34 H 2.746182 1.089004 2.863496 4.224627 3.071136 35 H 2.167379 4.190731 3.542111 1.090530 2.755185 36 H 2.171114 4.245628 2.704912 1.092567 3.447441 37 H 2.163717 4.705998 4.018386 1.092479 2.726330 38 H 3.224363 2.424010 2.714037 3.780123 3.754705 39 H 3.753450 3.880696 2.130287 3.631842 4.938097 40 H 5.161229 5.067864 3.424289 5.643472 6.474516 41 H 5.624883 5.706670 3.422489 5.391177 7.023705 42 H 4.987573 2.864245 3.752478 6.271989 5.568168 43 H 4.950375 5.420825 7.181149 5.813846 3.495998 44 H 6.467621 4.458132 4.880600 7.254562 7.021240 45 H 6.338677 6.919273 8.607018 6.861754 4.846113 46 H 4.581846 5.060385 6.146635 4.726513 3.725674 47 H 8.289196 8.740403 10.414996 8.629802 6.866145 48 H 7.053629 7.377313 8.512010 7.063647 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796353 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135187 2.424581 0.000000 21 C 3.510819 4.147695 6.837604 4.230608 4.780790 22 C 6.655097 7.280234 1.367515 8.010438 8.550308 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899972 7.769313 1.475714 9.253531 9.142168 25 C 4.683033 4.173663 7.310920 5.294661 4.836408 26 C 9.123620 9.133865 2.510061 10.488923 10.501120 27 C 8.072774 7.528447 2.483908 9.379326 8.906630 28 C 10.312720 10.122471 3.780504 11.670740 11.502615 29 C 9.391446 8.693894 3.763538 10.679792 10.060444 30 C 10.434099 9.927452 4.269713 11.758899 11.304748 31 C 11.781773 11.146796 5.704916 13.091566 12.513640 32 H 2.751937 3.850031 4.310124 3.981668 4.820201 33 H 4.138130 4.472483 3.618158 5.461286 5.724496 34 H 2.923808 4.160713 4.696601 4.203033 5.158420 35 H 4.565817 3.833886 4.109527 5.587764 4.990373 36 H 3.377862 3.005250 5.356392 4.164663 3.854483 37 H 4.558899 4.630785 4.321859 5.527168 5.584706 38 H 3.997512 2.873327 4.912445 5.045670 4.187594 39 H 3.350684 1.082981 6.586846 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839188 2.163316 8.901714 3.399786 1.083112 42 H 3.411919 4.634041 7.088784 4.058831 5.147589 43 H 7.572316 8.317315 2.212292 8.917380 9.574531 44 H 5.567519 4.712735 8.037161 6.062590 5.266674 45 H 9.261735 9.535061 2.740361 10.627616 10.875135 46 H 7.295586 6.557477 2.672965 8.559994 7.927322 47 H 11.252219 11.157558 4.654903 12.617885 12.535415 48 H 9.716662 8.764531 4.630725 10.951176 10.098789 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793634 8.843794 0.000000 24 C 7.841106 2.537993 9.782998 0.000000 25 C 2.091132 7.715563 5.337637 8.014513 0.000000 26 C 8.966700 3.031832 11.090274 1.400496 9.217616 27 C 7.909629 3.763455 9.720913 1.400251 7.721179 28 C 9.996807 4.411924 12.188683 2.421671 10.036205 29 C 9.057104 4.946485 10.951184 2.421943 8.676024 30 C 10.038507 5.208141 12.127059 2.794186 9.791595 31 C 11.270320 6.619393 13.398723 4.229411 10.871925 32 H 4.832637 4.221261 4.845957 5.693921 5.970426 33 H 3.239206 3.840992 6.110763 4.615191 3.884416 34 H 2.644657 4.517339 5.147159 5.954832 4.136156 35 H 6.343094 4.880190 5.736300 4.917816 6.513322 36 H 6.020119 5.791848 4.338281 6.412950 6.495581 37 H 6.910566 4.657284 5.956009 5.393522 7.551902 38 H 3.705141 5.655962 5.087977 5.587575 3.185219 39 H 4.597576 7.261051 3.369265 7.389146 4.185292 40 H 4.720472 8.515660 2.161347 9.973188 6.024591 41 H 5.585777 9.420152 2.144185 9.811622 5.311024 42 H 1.080328 6.933959 4.875639 8.211469 3.150494 43 H 7.625558 1.079879 9.813993 2.942751 8.520080 44 H 3.135364 8.552935 5.900873 8.604913 1.080400 45 H 9.182654 2.744865 11.344051 2.162148 9.658344 46 H 7.219884 4.025236 8.806452 2.146489 6.912352 47 H 10.897013 5.075218 13.184306 3.404368 10.998768 48 H 9.324391 5.884772 11.092359 3.404938 8.705301 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073795 7.527300 8.390853 33 H 5.755549 4.825349 6.829787 6.063739 6.962640 34 H 7.021063 6.359764 8.228101 7.669706 8.514551 35 H 6.211724 4.761086 7.162923 5.941617 7.047796 36 H 7.669635 6.422071 8.738482 7.660663 8.735793 37 H 6.492802 5.654259 7.607134 6.900898 7.786351 38 H 6.947043 5.176110 7.788346 6.252173 7.487609 39 H 8.782174 6.970308 9.663040 8.043102 9.335711 40 H 11.150580 10.206538 12.381124 11.534254 12.557963 41 H 11.193356 9.448702 12.122117 10.523915 11.818884 42 H 9.268740 8.446068 10.381085 9.651203 10.555528 43 H 2.929753 4.299348 4.258229 5.300101 5.283163 44 H 9.811731 8.161064 10.523022 8.996768 10.151543 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276912 3.312134 0.000000 34 H 9.878788 2.593865 1.778320 0.000000 35 H 8.297147 3.058463 4.282390 4.730453 0.000000 36 H 10.023446 2.492839 4.743553 4.531051 1.775913 37 H 9.105268 2.474573 4.897819 4.856647 1.774434 38 H 8.654474 4.034882 2.571816 3.478965 3.480637 39 H 10.486099 4.305550 4.508534 4.617708 3.518791 40 H 13.917335 4.512089 6.141392 4.678336 6.463643 41 H 12.964233 5.795996 6.571741 6.158350 5.545971 42 H 11.835610 4.756171 3.632454 2.540779 6.741901 43 H 6.623132 5.156666 4.671492 5.291623 5.938291 44 H 11.136664 6.907496 4.774631 5.187815 7.120310 45 H 4.583694 6.828595 6.010752 7.074236 6.644162 46 H 4.597578 5.588907 4.280132 5.824722 3.959165 47 H 2.675653 8.947840 7.744579 9.086266 8.163112 48 H 2.675797 8.059327 6.514327 8.172749 6.186814 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979326 4.815209 0.000000 39 H 3.149849 4.689389 2.394782 0.000000 40 H 4.973101 6.181376 6.023010 4.948314 0.000000 41 H 4.518742 6.285502 4.734758 2.494156 4.297952 42 H 6.246256 7.042847 4.522387 5.255281 4.317008 43 H 6.830495 5.623955 6.644446 8.318926 9.355294 44 H 7.183236 8.308090 3.709131 4.560106 6.823396 45 H 7.949812 6.655641 7.499286 9.293984 11.201523 46 H 5.630134 5.099342 4.217396 5.943329 9.439499 47 H 9.706592 8.493273 8.834693 10.723932 13.291025 48 H 7.930839 7.348438 6.307369 8.008313 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043241 0.000000 43 H 10.463361 7.604922 0.000000 44 H 5.541780 4.166382 9.360434 0.000000 45 H 11.636928 9.362761 2.295603 10.334169 0.000000 46 H 8.425463 7.825565 4.765768 7.322216 4.294798 47 H 13.175190 11.234698 4.715169 11.495808 2.455001 48 H 10.459449 10.012103 6.316031 8.902819 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627303 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0277094629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855893735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000640 -0.000003499 -0.000002253 2 9 0.000000396 -0.000002187 -0.000000472 3 9 -0.000000478 0.000001943 0.000000370 4 8 -0.000000234 0.000001837 0.000000514 5 7 0.000000291 -0.000000711 0.000003283 6 7 -0.000000030 -0.000000364 -0.000001655 7 7 0.000000076 0.000000577 0.000004150 8 7 0.000000161 -0.000000456 0.000005591 9 7 -0.000000193 0.000001837 -0.000000529 10 6 -0.000000170 0.000000182 0.000000268 11 6 0.000000048 -0.000000321 -0.000001756 12 6 0.000000149 -0.000001347 0.000001393 13 6 -0.000000145 0.000000570 0.000000504 14 6 -0.000000267 0.000001177 -0.000002869 15 6 0.000000148 -0.000001176 -0.000001804 16 6 0.000000261 -0.000000589 -0.000000185 17 6 -0.000000429 0.000002301 0.000000467 18 6 0.000000372 -0.000001513 -0.000001671 19 6 -0.000000147 -0.000000189 -0.000000139 20 6 -0.000000467 0.000002827 0.000000591 21 6 0.000000387 -0.000001906 0.000003952 22 6 0.000000411 -0.000003048 -0.000002091 23 6 -0.000000061 0.000001464 0.000000541 24 6 0.000000017 -0.000000786 -0.000001551 25 6 -0.000000004 0.000000355 0.000005171 26 6 0.000000179 -0.000001672 -0.000001934 27 6 -0.000000176 0.000000747 -0.000000574 28 6 0.000000260 -0.000000946 -0.000001892 29 6 -0.000000097 0.000001624 -0.000000564 30 6 -0.000000073 0.000000504 -0.000000864 31 6 -0.000000512 0.000001395 -0.000000667 32 1 0.000000176 -0.000001401 -0.000002130 33 1 0.000000224 -0.000001426 0.000001486 34 1 0.000000508 -0.000002493 0.000001078 35 1 -0.000000423 0.000002101 -0.000002641 36 1 -0.000000368 0.000001693 -0.000002975 37 1 -0.000000193 0.000000668 -0.000004300 38 1 -0.000000115 0.000001716 0.000001861 39 1 -0.000000598 0.000003317 0.000000789 40 1 0.000000225 -0.000001154 -0.000000205 41 1 -0.000000674 0.000004107 0.000000907 42 1 0.000000551 -0.000002793 0.000003645 43 1 0.000000644 -0.000004254 -0.000002222 44 1 -0.000000164 0.000001604 0.000006357 45 1 0.000000467 -0.000002956 -0.000002526 46 1 -0.000000312 0.000001615 -0.000000451 47 1 0.000000222 -0.000001769 -0.000002067 48 1 -0.000000481 0.000002794 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 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= -8.19D-12 DEPred=-2.93D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.37023519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 0.00000 0.00000 0.00001 0.00001 -2.84255 D6 -0.75685 0.00000 0.00000 0.00001 0.00001 -0.75684 D7 1.35650 0.00000 0.00000 0.00001 0.00001 1.35651 D8 3.03736 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 1.05800 -0.00000 0.00000 -0.00000 -0.00000 1.05799 D12 3.12130 0.00000 0.00000 -0.00000 -0.00000 3.12129 D13 1.97291 -0.00000 0.00000 -0.00002 -0.00002 1.97290 D14 -2.22409 -0.00000 0.00000 -0.00002 -0.00002 -2.22411 D15 -0.16080 -0.00000 0.00000 -0.00002 -0.00002 -0.16081 D16 -0.01610 -0.00000 0.00000 -0.00000 -0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D18 -3.02892 0.00000 0.00000 0.00001 0.00001 -3.02891 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13821 D22 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D23 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13544 D26 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D27 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13862 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0.00000 -0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000019 0.000004 NO Predicted change in Energy=-1.577012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702638 2.596024 2 9 0 -3.549736 -0.996925 1.767329 3 9 0 -6.992072 -0.956236 -1.398022 4 8 0 -0.814857 0.235599 -1.266430 5 7 0 -2.117991 2.018920 0.700409 6 7 0 1.555445 -1.053181 0.250007 7 7 0 -1.848165 2.725554 -0.421933 8 7 0 -3.657553 3.572038 0.623982 9 7 0 8.632062 0.992269 -1.669885 10 6 0 -1.513918 -0.222738 -0.135141 11 6 0 -0.878890 -1.581462 0.288209 12 6 0 -1.366033 0.817227 1.003266 13 6 0 -2.998720 -0.432972 -0.467662 14 6 0 -0.818772 -2.562054 -0.887490 15 6 0 0.489168 -1.409256 0.897562 16 6 0 -3.943087 -0.804521 0.487834 17 6 0 -3.470896 -0.248762 -1.767165 18 6 0 2.658562 -0.984797 1.075105 19 6 0 -5.286273 -0.986585 0.208986 20 6 0 -4.810135 -0.420904 -2.100103 21 6 0 -3.202408 2.529632 1.300660 22 6 0 2.416981 -1.301278 2.383376 23 6 0 -5.695606 -0.786903 -1.100026 24 6 0 3.953518 -0.574082 0.498795 25 6 0 -2.798460 3.644442 -0.421797 26 6 0 5.151761 -0.726323 1.207616 27 6 0 3.989666 -0.017008 -0.785364 28 6 0 6.357023 -0.323112 0.655854 29 6 0 5.189570 0.387702 -1.348624 30 6 0 6.378883 0.237071 -0.626867 31 6 0 7.624965 0.654458 -1.203877 32 1 0 -1.530683 -1.998298 1.060822 33 1 0 -0.311716 1.081037 1.105861 34 1 0 -1.733444 0.429166 1.952132 35 1 0 -0.159701 -2.178715 -1.667190 36 1 0 -1.814756 -2.714483 -1.309963 37 1 0 -0.436474 -3.527463 -0.547864 38 1 0 -1.011848 1.182598 -1.366727 39 1 0 -2.757876 0.030841 -2.532849 40 1 0 -5.983273 -1.271816 0.986485 41 1 0 -5.164116 -0.275476 -3.113355 42 1 0 -3.611537 2.120413 2.212944 43 1 0 3.101841 -1.308151 3.218276 44 1 0 -2.866360 4.390504 -1.200287 45 1 0 5.152427 -1.174156 2.195089 46 1 0 3.063246 0.096691 -1.335570 47 1 0 7.280163 -0.445756 1.210613 48 1 0 5.209119 0.820702 -2.342270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600384 4.266424 6.292517 0.000000 5 N 5.073548 3.504787 6.083719 2.957507 0.000000 6 N 2.560130 5.326191 8.705484 3.094974 4.809865 7 N 5.960940 4.641666 6.400633 2.825026 1.353436 8 N 7.158806 4.711081 5.976017 4.773510 2.188211 9 N 9.348244 12.812788 15.747512 9.485758 11.056037 10 C 3.851194 2.891939 5.669485 1.406618 2.467403 11 C 2.834613 3.108520 6.372227 2.392219 3.829887 12 C 3.662988 2.939983 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133550 2.419562 2.855145 14 C 3.920976 4.117749 6.399135 2.823203 5.019435 15 C 1.745161 4.152018 7.838615 3.014778 4.311443 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250861 3.613670 3.610466 2.745885 3.614092 18 C 2.534430 6.246782 9.962525 4.363116 5.654924 19 C 6.542094 2.333259 2.343746 4.864581 4.394606 20 C 7.399413 4.108215 2.353794 4.133794 4.587292 21 C 5.942306 3.574216 5.813408 4.189623 1.340555 22 C 1.715644 6.006151 10.146344 5.111541 5.867032 23 C 7.497145 3.587561 1.341007 4.989480 4.890147 24 C 3.981741 7.621469 11.115300 5.148689 6.605114 25 C 7.097840 5.186423 6.301241 4.033398 2.089188 26 C 4.705954 8.723677 12.422354 6.530446 7.787356 27 C 4.968841 8.019917 11.038844 4.835150 6.607269 28 C 6.079921 9.991660 13.521006 7.446019 8.792779 29 C 6.287149 9.380929 12.255652 6.006915 7.762722 30 C 6.759633 10.287487 13.446229 7.222114 8.782569 31 C 8.190716 11.680285 14.706794 8.450440 10.020641 32 H 2.775464 2.361879 6.079356 3.304361 4.075889 33 H 3.335190 3.903875 7.419371 2.568205 2.075246 34 H 3.345025 2.316636 6.387178 3.352672 2.059613 35 H 4.387733 4.968389 6.946092 2.533525 5.201978 36 H 4.787806 3.928089 5.468436 3.115233 5.151568 37 H 3.827752 4.632077 7.092943 3.849694 5.928579 38 H 5.213106 4.584048 6.351273 0.972456 2.489184 39 H 6.457841 4.491645 4.493391 2.328319 3.849139 40 H 6.948554 2.570483 2.608283 5.836133 5.084406 41 H 8.352198 5.191126 2.597541 4.752724 5.393323 42 H 5.821954 3.149634 5.825192 4.845615 2.128084 43 H 2.452566 6.815099 11.105005 6.151120 6.682492 44 H 8.044089 6.188549 6.756347 4.634249 3.130033 45 H 4.439710 8.714472 12.666759 7.041164 8.080147 46 H 4.897775 7.386170 10.110488 3.881206 5.889431 47 H 6.780734 10.858197 14.517653 8.492899 9.729349 48 H 7.108159 9.844293 12.366008 6.147199 8.023725 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612382 10.695645 12.765253 0.000000 10 C 3.202962 2.981005 4.423998 10.333082 0.000000 11 C 2.491290 4.471485 5.864492 10.045717 1.558402 12 C 3.549769 2.430093 3.603318 10.350763 1.548989 13 C 4.651895 3.361868 4.203077 11.779293 1.536036 14 C 3.034387 5.406958 6.926060 10.127370 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509288 4.204497 4.387976 12.884820 2.574380 17 C 5.475415 3.645471 4.511201 12.166808 2.548321 18 C 1.379250 6.026476 7.801382 6.864872 4.410784 19 C 6.842165 5.098883 4.858599 14.183302 3.864265 20 C 6.814939 4.635699 4.969172 13.523121 3.842576 21 C 6.047941 2.199929 1.323503 12.298061 3.533845 22 C 2.314101 6.502046 7.984024 7.766371 4.791466 23 C 7.380463 5.253566 5.111382 14.448954 4.328487 24 C 2.458086 6.737571 8.668009 5.389379 5.515267 25 C 6.440146 1.321899 1.355337 11.800364 4.085009 26 C 3.735952 7.973070 9.819396 4.831777 6.818201 27 C 2.840964 6.460186 8.564314 4.832480 5.545679 28 C 4.873691 8.819360 10.745462 3.509287 7.911224 29 C 4.223580 7.473555 9.607432 3.509909 6.839732 30 C 5.069438 8.597608 10.649726 2.595193 7.921459 31 C 6.470616 9.728364 11.796124 1.159968 9.242881 32 H 3.327891 4.961263 5.978549 10.939911 2.140846 33 H 2.962037 2.720159 4.199038 9.365031 2.164533 34 H 3.988906 3.304957 3.917119 10.994535 2.197698 35 H 2.807881 5.334175 7.110246 9.346135 2.829651 36 H 4.068376 5.512142 6.830548 11.090787 2.771192 37 H 3.275120 6.411626 7.883621 10.194373 3.500348 38 H 3.768757 1.993182 4.083149 9.650551 1.934902 39 H 5.246344 3.541894 4.828569 11.462973 2.713068 40 H 7.577762 5.921294 5.385471 15.026324 4.725859 41 H 7.554438 5.219718 5.571426 13.929297 4.711315 42 H 6.373581 3.227732 2.152703 12.893983 3.924776 43 H 3.356631 7.350133 8.731323 7.731068 5.807646 44 H 7.161663 2.101098 2.150310 11.999259 4.923985 45 H 4.090997 8.429996 10.129683 5.633763 7.125680 46 H 2.471785 5.645141 7.815819 5.650269 4.742731 47 H 5.836448 9.800449 11.667066 3.491821 8.899250 48 H 4.855992 7.557871 9.746095 3.492575 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492045 17 C 3.566391 3.638965 1.394844 3.627521 4.912191 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448054 4.387812 2.448925 4.862400 5.831681 20 C 4.744008 4.798510 2.438489 4.688916 6.168098 21 C 4.829584 2.528447 3.456223 6.032826 5.413415 22 C 3.915481 4.550161 6.181601 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194213 6.529097 24 C 4.940782 5.521581 7.020510 5.352436 3.585841 25 C 5.612391 3.475024 4.082587 6.531205 6.171635 26 C 6.159977 6.701190 8.326040 6.588371 4.722531 27 C 5.225219 5.707772 7.007960 5.441394 4.126025 28 C 7.353710 7.814517 9.423603 7.673774 5.972425 29 C 6.586580 6.977952 8.276334 6.709238 5.510734 30 C 7.537883 7.935845 9.402858 7.727176 6.302620 31 C 8.918587 9.259374 10.704541 9.041169 7.719751 32 H 1.093397 2.820923 2.634699 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726328 38 H 3.224362 2.424006 2.714046 3.780127 3.754698 39 H 3.753462 3.880687 2.130288 3.631864 4.938106 40 H 5.161220 5.067868 3.424289 5.643454 6.474510 41 H 5.624891 5.706663 3.422490 5.391190 7.023712 42 H 4.987569 2.864246 3.752462 6.271980 5.568176 43 H 4.950374 5.420830 7.181150 5.813845 3.495998 44 H 6.467614 4.458131 4.880592 7.254552 7.021235 45 H 6.338680 6.919275 8.607020 6.861761 4.846115 46 H 4.581844 5.060419 6.146645 4.726496 3.725673 47 H 8.289198 8.740414 10.415000 8.629803 6.866146 48 H 7.053627 7.377347 8.512019 7.063631 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796359 0.000000 19 C 1.383854 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510822 4.147664 6.837620 4.230606 4.780757 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899974 7.769319 1.475714 9.253533 9.142174 25 C 4.683041 4.173635 7.310927 5.294668 4.836381 26 C 9.123621 9.133870 2.510061 10.488924 10.501126 27 C 8.072780 7.528454 2.483908 9.379331 8.906636 28 C 10.312723 10.122477 3.780505 11.670742 11.502621 29 C 9.391454 8.693902 3.763538 10.679798 10.060450 30 C 10.434104 9.927459 4.269714 11.758904 11.304754 31 C 11.781779 11.146803 5.704916 13.091572 12.513645 32 H 2.751929 3.850040 4.310123 3.981663 4.820209 33 H 4.138133 4.472478 3.618171 5.461287 5.724491 34 H 2.923812 4.160708 4.696614 4.203034 5.158415 35 H 4.565802 3.833891 4.109529 5.587750 4.990375 36 H 3.377843 3.005264 5.356392 4.164645 3.854494 37 H 4.558884 4.630798 4.321854 5.527154 5.584717 38 H 3.997524 2.873335 4.912438 5.045684 4.187605 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411916 4.634009 7.088805 4.058820 5.147553 43 H 7.572316 8.317319 2.212293 8.917381 9.574535 44 H 5.567528 4.712706 8.037165 6.062599 5.266647 45 H 9.261735 9.535067 2.740362 10.627617 10.875141 46 H 7.295594 6.557486 2.672964 8.560000 7.927329 47 H 11.252221 11.157564 4.654904 12.617887 12.535420 48 H 9.716671 8.764539 4.630725 10.951184 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793614 8.843796 0.000000 24 C 7.841129 2.537993 9.783001 0.000000 25 C 2.091132 7.715567 5.337628 8.014527 0.000000 26 C 8.966718 3.031832 11.090277 1.400496 9.217623 27 C 7.909665 3.763457 9.720918 1.400251 7.721208 28 C 9.996832 4.411925 12.188687 2.421671 10.036219 29 C 9.057144 4.946487 10.951190 2.421943 8.676058 30 C 10.038542 5.208143 12.127064 2.794186 9.791621 31 C 11.270358 6.619395 13.398728 4.229411 10.871956 32 H 4.832633 4.221260 4.845959 5.693921 5.970422 33 H 3.239209 3.840997 6.110762 4.615210 3.884415 34 H 2.644660 4.517348 5.147156 5.954849 4.136158 35 H 6.343086 4.880192 5.736293 4.917816 6.513311 36 H 6.020106 5.791847 4.338276 6.412948 6.495571 37 H 6.910559 4.657281 5.956007 5.393513 7.551893 38 H 3.705133 5.655951 5.087991 5.587571 3.185209 39 H 4.597538 7.261057 3.369265 7.389155 4.185248 40 H 4.720479 8.515658 2.161347 9.973188 6.024607 41 H 5.585737 9.420157 2.144185 9.811628 5.310986 42 H 1.080328 6.933978 4.875612 8.211496 3.150495 43 H 7.625574 1.079879 9.813995 2.942752 8.520086 44 H 3.135364 8.552936 5.900866 8.604924 1.080400 45 H 9.182663 2.744864 11.344054 2.162148 9.658343 46 H 7.219926 4.025238 8.806458 2.146489 6.912389 47 H 10.897033 5.075218 13.184310 3.404368 10.998778 48 H 9.324439 5.884774 11.092366 3.404938 8.705346 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755561 4.825383 6.829804 6.063774 6.962667 34 H 7.021075 6.359791 8.228118 7.669735 8.514575 35 H 6.211729 4.761076 7.162925 5.941606 7.047792 36 H 7.669637 6.422063 8.738482 7.660655 8.735788 37 H 6.492800 5.654238 7.607129 6.900877 7.786336 38 H 6.947035 5.176116 7.788341 6.252181 7.487610 39 H 8.782182 6.970317 9.663048 8.043111 9.335719 40 H 11.150580 10.206542 12.381125 11.534260 12.557967 41 H 11.193363 9.448708 12.122123 10.523921 11.818889 42 H 9.268764 8.446106 10.381115 9.651246 10.555567 43 H 2.929753 4.299351 4.258230 5.300105 5.283166 44 H 9.811736 8.161091 10.523033 8.996801 10.151567 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276941 3.312132 0.000000 34 H 9.878814 2.593863 1.778320 0.000000 35 H 8.297141 3.058462 4.282394 4.730455 0.000000 36 H 10.023439 2.492837 4.743554 4.531049 1.775913 37 H 9.105251 2.474573 4.897820 4.856647 1.774434 38 H 8.654478 4.034883 2.571806 3.478963 3.480640 39 H 10.486107 4.305563 4.508527 4.617703 3.518809 40 H 13.917340 4.512079 6.141395 4.678339 6.463625 41 H 12.964238 5.796007 6.571735 6.158343 5.545979 42 H 11.835652 4.756167 3.632459 2.540783 6.741893 43 H 6.623135 5.156665 4.671497 5.291632 5.938293 44 H 11.136693 6.907491 4.774630 5.187816 7.120297 45 H 4.583693 6.828597 6.010754 7.074241 6.644174 46 H 4.597578 5.588905 4.280174 5.824754 3.959145 47 H 2.675653 8.947840 7.744591 9.086278 8.163117 48 H 2.675796 8.059325 6.514368 8.172782 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815211 0.000000 39 H 3.149878 4.689413 2.394786 0.000000 40 H 4.973077 6.181355 6.023024 4.948314 0.000000 41 H 4.518760 6.285520 4.734767 2.494155 4.297952 42 H 6.246240 7.042840 4.522380 5.255245 4.317007 43 H 6.830493 5.623952 6.644435 8.318932 9.355293 44 H 7.183226 8.308080 3.709121 4.560060 6.823414 45 H 7.949820 6.655649 7.499273 9.293993 11.201521 46 H 5.630121 5.099315 4.217411 5.943339 9.439505 47 H 9.706594 8.493271 8.834685 10.723940 13.291025 48 H 7.930826 7.348410 6.307383 8.008321 11.862920 41 42 43 44 45 41 H 0.000000 42 H 6.043198 0.000000 43 H 10.463365 7.604945 0.000000 44 H 5.541740 4.166382 9.360437 0.000000 45 H 11.636935 9.362776 2.295598 10.334164 0.000000 46 H 8.425469 7.825608 4.765773 7.322250 4.294797 47 H 13.175196 11.234725 4.715169 11.495815 2.455000 48 H 10.459454 10.012152 6.316036 8.902862 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0274998447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853797398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -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 3.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000412 -0.000003242 -0.000002244 2 9 0.000000348 -0.000002229 -0.000000330 3 9 -0.000000204 0.000001924 0.000000450 4 8 -0.000000352 0.000001352 0.000000608 5 7 0.000000168 -0.000000963 0.000003403 6 7 0.000000062 -0.000000400 -0.000001476 7 7 -0.000000157 0.000000517 0.000003638 8 7 0.000000455 -0.000001065 0.000005373 9 7 -0.000000350 0.000001966 -0.000000512 10 6 0.000000144 0.000000162 0.000000011 11 6 0.000000036 -0.000000384 -0.000001639 12 6 0.000000356 -0.000001345 0.000001476 13 6 -0.000000009 0.000000704 -0.000000002 14 6 -0.000000237 0.000001104 -0.000003072 15 6 0.000000166 -0.000001296 -0.000001822 16 6 0.000000025 -0.000000516 0.000000117 17 6 -0.000000399 0.000002314 0.000000547 18 6 0.000000165 -0.000001386 -0.000001754 19 6 0.000000072 -0.000000144 0.000000094 20 6 -0.000000401 0.000002750 0.000000654 21 6 0.000000136 -0.000001256 0.000004038 22 6 0.000000574 -0.000003287 -0.000002142 23 6 -0.000000413 0.000001588 0.000000191 24 6 0.000000128 -0.000000779 -0.000001450 25 6 -0.000000068 0.000000897 0.000005747 26 6 0.000000312 -0.000001740 -0.000001971 27 6 -0.000000127 0.000000970 -0.000000910 28 6 0.000000073 -0.000001095 -0.000001612 29 6 -0.000000366 0.000001539 -0.000000471 30 6 -0.000000041 0.000000715 -0.000001089 31 6 -0.000000292 0.000001179 -0.000000638 32 1 0.000000195 -0.000001319 -0.000002094 33 1 0.000000350 -0.000001458 0.000001633 34 1 0.000000380 -0.000002463 0.000001035 35 1 -0.000000405 0.000002113 -0.000002652 36 1 -0.000000348 0.000001695 -0.000002974 37 1 -0.000000209 0.000000685 -0.000004320 38 1 -0.000000396 0.000001759 0.000001861 39 1 -0.000000457 0.000003260 0.000000754 40 1 0.000000169 -0.000001125 -0.000000191 41 1 -0.000000678 0.000004060 0.000000890 42 1 0.000000604 -0.000002765 0.000003618 43 1 0.000000714 -0.000004233 -0.000002228 44 1 -0.000000102 0.000001532 0.000006391 45 1 0.000000455 -0.000003015 -0.000002508 46 1 -0.000000256 0.000001623 -0.000000406 47 1 0.000000265 -0.000001794 -0.000002047 48 1 -0.000000495 0.000002892 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000089 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.14D-11 DEPred=-1.58D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.62493879D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -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 0.000175 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.056440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702657 2.596020 2 9 0 -3.549741 -0.996869 1.767343 3 9 0 -6.992078 -0.956230 -1.398008 4 8 0 -0.814860 0.235572 -1.266449 5 7 0 -2.117971 2.018918 0.700391 6 7 0 1.555439 -1.053192 0.250004 7 7 0 -1.848161 2.725541 -0.421962 8 7 0 -3.657509 3.572060 0.623994 9 7 0 8.632044 0.992327 -1.669859 10 6 0 -1.513916 -0.222750 -0.135152 11 6 0 -0.878895 -1.581475 0.288205 12 6 0 -1.366016 0.817223 1.003246 13 6 0 -2.998721 -0.432978 -0.467664 14 6 0 -0.818780 -2.562073 -0.887490 15 6 0 0.489163 -1.409272 0.897558 16 6 0 -3.943091 -0.804492 0.487843 17 6 0 -3.470895 -0.248799 -1.767171 18 6 0 2.658555 -0.984809 1.075102 19 6 0 -5.286278 -0.986549 0.209001 20 6 0 -4.810136 -0.420938 -2.100104 21 6 0 -3.202364 2.529652 1.300667 22 6 0 2.416976 -1.301298 2.383373 23 6 0 -5.695610 -0.786900 -1.100017 24 6 0 3.953510 -0.574083 0.498797 25 6 0 -2.798439 3.644448 -0.421805 26 6 0 5.151756 -0.726356 1.207604 27 6 0 3.989652 -0.016965 -0.785344 28 6 0 6.357017 -0.323131 0.655849 29 6 0 5.189553 0.387759 -1.348597 30 6 0 6.378870 0.237097 -0.626854 31 6 0 7.624950 0.654500 -1.203856 32 1 0 -1.530691 -1.998304 1.060819 33 1 0 -0.311696 1.081026 1.105831 34 1 0 -1.733422 0.429169 1.952118 35 1 0 -0.159704 -2.178741 -1.667189 36 1 0 -1.814763 -2.714497 -1.309965 37 1 0 -0.436489 -3.527483 -0.547859 38 1 0 -1.011861 1.182567 -1.366761 39 1 0 -2.757872 0.030776 -2.532863 40 1 0 -5.983282 -1.271753 0.986507 41 1 0 -5.164117 -0.275536 -3.113360 42 1 0 -3.611479 2.120444 2.212962 43 1 0 3.101837 -1.308169 3.218272 44 1 0 -2.866345 4.390506 -1.200297 45 1 0 5.152426 -1.174226 2.195061 46 1 0 3.063228 0.096758 -1.335539 47 1 0 7.280160 -0.445799 1.210596 48 1 0 5.209098 0.820794 -2.342228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754635 4.676620 0.000000 4 O 4.600394 4.266425 6.292513 0.000000 5 N 5.073552 3.504758 6.083724 2.957513 0.000000 6 N 2.560130 5.326195 8.705480 3.094974 4.809850 7 N 5.960953 4.641634 6.400623 2.825034 1.353436 8 N 7.158802 4.711049 5.976056 4.773529 2.188210 9 N 9.348242 12.812773 15.747507 9.485749 11.055985 10 C 3.851197 2.891942 5.669484 1.406618 2.467406 11 C 2.834613 3.108542 6.372225 2.392219 3.829888 12 C 3.662992 2.939971 6.368965 2.406991 1.449562 13 C 5.014519 2.369990 4.133549 2.419559 2.855148 14 C 3.920974 4.117785 6.399138 2.823198 5.019437 15 C 1.745161 4.152029 7.838611 3.014783 4.311440 16 C 5.233943 1.352351 3.588283 3.734314 3.368662 17 C 6.250855 3.613671 3.610466 2.745881 3.614113 18 C 2.534430 6.246782 9.962520 4.363119 5.654909 19 C 6.542093 2.333259 2.343746 4.864578 4.394596 20 C 7.399406 4.108216 2.353794 4.133789 4.587311 21 C 5.942299 3.574187 5.813445 4.189637 1.340555 22 C 1.715645 6.006154 10.146339 5.111549 5.867027 23 C 7.497141 3.587561 1.341006 4.989476 4.890152 24 C 3.981740 7.621465 11.115295 5.148688 6.605087 25 C 7.097847 5.186390 6.301255 4.033415 2.089188 26 C 4.705954 8.723677 12.422349 6.530449 7.787345 27 C 4.968840 8.019904 11.038838 4.835139 6.607215 28 C 6.079920 9.991656 13.521001 7.446019 8.792759 29 C 6.287147 9.380914 12.255647 6.006904 7.762664 30 C 6.759632 10.287476 13.446224 7.222108 8.782527 31 C 8.190714 11.680272 14.706789 8.450433 10.020594 32 H 2.775464 2.361908 6.079350 3.304361 4.075891 33 H 3.335200 3.903868 7.419375 2.568206 2.075248 34 H 3.345021 2.316623 6.387185 3.352672 2.059611 35 H 4.387728 4.968419 6.946101 2.533522 5.201980 36 H 4.787805 3.928132 5.468440 3.115222 5.151572 37 H 3.827748 4.632116 7.092942 3.849691 5.928581 38 H 5.213126 4.584036 6.351253 0.972456 2.489193 39 H 6.457832 4.491646 4.493392 2.328313 3.849171 40 H 6.948557 2.570483 2.608282 5.836131 5.084388 41 H 8.352189 5.191126 2.597541 4.752719 5.393350 42 H 5.821937 3.149608 5.825245 4.845629 2.128084 43 H 2.452567 6.815100 11.104999 6.151129 6.682487 44 H 8.044099 6.188516 6.756356 4.634268 3.130033 45 H 4.439710 8.714477 12.666753 7.041171 8.080154 46 H 4.897773 7.386153 10.110483 3.881187 5.889358 47 H 6.780734 10.858195 14.517649 8.492902 9.729338 48 H 7.108157 9.844274 12.366003 6.147182 8.023651 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979088 2.254852 0.000000 9 N 7.612382 10.695606 12.765184 0.000000 10 C 3.202955 2.981007 4.424012 10.333066 0.000000 11 C 2.491290 4.471488 5.864502 10.045717 1.558402 12 C 3.549750 2.430095 3.603319 10.350719 1.548989 13 C 4.651891 3.361862 4.203100 11.779282 1.536036 14 C 3.034391 5.406959 6.926079 10.127386 2.553754 15 C 1.297330 4.929594 6.487172 8.869376 2.546890 16 C 5.509288 4.204475 4.387972 12.884808 2.574381 17 C 5.475407 3.645484 4.511259 12.166800 2.548320 18 C 1.379249 6.026475 7.801361 6.864871 4.410779 19 C 6.842165 5.098861 4.858604 14.183292 3.864265 20 C 6.814932 4.635708 4.969235 13.523115 3.842575 21 C 6.047922 2.199929 1.323503 12.297993 3.533857 22 C 2.314101 6.502056 7.984009 7.766368 4.791466 23 C 7.380460 5.253557 5.111419 14.448947 4.328487 24 C 2.458086 6.737559 8.667975 5.389378 5.515258 25 C 6.440140 1.321899 1.355336 11.800311 4.085020 26 C 3.735949 7.973075 9.819376 4.831778 6.818196 27 C 2.840968 6.460143 8.564251 4.832479 5.545661 28 C 4.873689 8.819355 10.745430 3.509287 7.911217 29 C 4.223583 7.473507 9.607362 3.509908 6.839713 30 C 5.069439 8.597580 10.649672 2.595193 7.921446 31 C 6.470617 9.728330 11.796062 1.159968 9.242866 32 H 3.327891 4.961265 5.978556 10.939912 2.140846 33 H 2.962013 2.720167 4.199034 9.364978 2.164533 34 H 3.988884 3.304957 3.917115 10.994487 2.197698 35 H 2.807883 5.334179 7.110266 9.346150 2.829652 36 H 4.068379 5.512140 6.830572 11.090801 2.771191 37 H 3.275130 6.411628 7.883636 10.194404 3.500348 38 H 3.768764 1.993191 4.083165 9.650543 1.934899 39 H 5.246332 3.541926 4.828642 11.462965 2.713065 40 H 7.577765 5.921264 5.385458 15.026313 4.725860 41 H 7.554429 5.219736 5.571506 13.929294 4.711313 42 H 6.373556 3.227732 2.152702 12.893906 3.924788 43 H 3.356631 7.350144 8.731305 7.731061 5.807647 44 H 7.161662 2.101098 2.150310 11.999211 4.923995 45 H 4.090991 8.430019 10.129681 5.633765 7.125680 46 H 2.471793 5.645075 7.815741 5.650268 4.742707 47 H 5.836445 9.800454 11.667044 3.491822 8.899246 48 H 4.855997 7.557803 9.746007 3.492573 7.152558 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528300 0.000000 14 C 1.532138 3.910753 3.075947 0.000000 15 C 1.507497 2.900024 3.870700 2.495207 0.000000 16 C 3.167469 3.088189 1.393862 3.839526 4.492049 17 C 3.566380 3.638974 1.394844 3.627505 4.912183 18 C 3.672706 4.410177 5.889773 4.293179 2.217647 19 C 4.448060 4.387810 2.448925 4.862419 5.831683 20 C 4.743999 4.798519 2.438489 4.688904 6.168091 21 C 4.829591 2.528448 3.456246 6.032841 5.413408 22 C 3.915481 4.550155 6.181599 4.770556 2.436343 23 C 5.075358 5.073688 2.792551 5.194217 6.529094 24 C 4.940782 5.521554 7.020504 5.352443 3.585841 25 C 5.612400 3.475026 4.082599 6.531218 6.171639 26 C 6.159974 6.701176 8.326036 6.588366 4.722529 27 C 5.225222 5.707723 7.007949 5.441417 4.126027 28 C 7.353707 7.814495 9.423597 7.673774 5.972423 29 C 6.586583 6.977901 8.276321 6.709262 5.510736 30 C 7.537883 7.935807 9.402849 7.727189 6.302620 31 C 8.918588 9.259333 10.704531 9.041184 7.719751 32 H 1.093397 2.820926 2.634696 2.149549 2.110313 33 H 2.842383 1.091654 3.462398 4.183615 2.624183 34 H 2.746181 1.089004 2.863498 4.224627 3.071131 35 H 2.167379 4.190729 3.542114 1.090530 2.755184 36 H 2.171115 4.245629 2.704914 1.092567 3.447441 37 H 2.163717 4.705997 4.018386 1.092479 2.726331 38 H 3.224364 2.424012 2.714033 3.780121 3.754710 39 H 3.753443 3.880699 2.130287 3.631832 4.938093 40 H 5.161232 5.067863 3.424289 5.643480 6.474516 41 H 5.624878 5.706675 3.422489 5.391169 7.023702 42 H 4.987575 2.864245 3.752491 6.271996 5.568163 43 H 4.950375 5.420825 7.181149 5.813845 3.495998 44 H 6.467623 4.458132 4.880601 7.254566 7.021243 45 H 6.338674 6.919276 8.607018 6.861744 4.846110 46 H 4.581850 5.060355 6.146630 4.726533 3.725676 47 H 8.289195 8.740400 10.414995 8.629798 6.866143 48 H 7.053632 7.377285 8.512005 7.063664 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796352 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756148 1.390698 8.135185 2.424581 0.000000 21 C 3.510822 4.147714 6.837594 4.230615 4.780811 22 C 6.655096 7.280233 1.367515 8.010436 8.550307 23 C 2.364938 2.384115 8.634952 1.385980 1.384979 24 C 7.899970 7.769312 1.475714 9.253529 9.142168 25 C 4.683028 4.173677 7.310919 5.294657 4.836421 26 C 9.123618 9.133864 2.510061 10.488922 10.501120 27 C 8.072770 7.528446 2.483908 9.379323 8.906630 28 C 10.312718 10.122471 3.780504 11.670738 11.502615 29 C 9.391442 8.693893 3.763537 10.679789 10.060444 30 C 10.434095 9.927452 4.269713 11.758897 11.304748 31 C 11.781769 11.146796 5.704915 13.091563 12.513640 32 H 2.751938 3.850025 4.310123 3.981668 4.820195 33 H 4.138130 4.472485 3.618150 5.461286 5.724498 34 H 2.923809 4.160717 4.696590 4.203035 5.158425 35 H 4.565824 3.833883 4.109528 5.587771 4.990371 36 H 3.377872 3.005242 5.356393 4.164671 3.854477 37 H 4.558905 4.630779 4.321862 5.527173 5.584700 38 H 3.997508 2.873323 4.912451 5.045665 4.187590 39 H 3.350684 1.082981 6.586844 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839188 2.163316 8.901712 3.399786 1.083112 42 H 3.411928 4.634063 7.088769 4.058845 5.147615 43 H 7.572315 8.317315 2.212292 8.917378 9.574530 44 H 5.567513 4.712746 8.037162 6.062584 5.266684 45 H 9.261735 9.535060 2.740361 10.627615 10.875133 46 H 7.295580 6.557475 2.672965 8.559989 7.927322 47 H 11.252218 11.157558 4.654903 12.617884 12.535415 48 H 9.716657 8.764531 4.630725 10.951172 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886611 0.000000 23 C 4.793649 8.843793 0.000000 24 C 7.841091 2.537992 9.782996 0.000000 25 C 2.091132 7.715567 5.337641 8.014507 0.000000 26 C 8.966693 3.031833 11.090273 1.400496 9.217620 27 C 7.909601 3.763454 9.720911 1.400251 7.721158 28 C 9.996796 4.411924 12.188682 2.421671 10.036204 29 C 9.057074 4.946484 10.951183 2.421943 8.676001 30 C 10.038486 5.208140 12.127058 2.794185 9.791582 31 C 11.270296 6.619392 13.398722 4.229411 10.871910 32 H 4.832640 4.221261 4.845954 5.693921 5.970428 33 H 3.239204 3.840994 6.110765 4.615177 3.884417 34 H 2.644656 4.517333 5.147163 5.954817 4.136156 35 H 6.343100 4.880188 5.736303 4.917820 6.513327 36 H 6.020128 5.791847 4.338282 6.412953 6.495585 37 H 6.910571 4.657283 5.956008 5.393528 7.551906 38 H 3.705147 5.655971 5.087972 5.587579 3.185225 39 H 4.597598 7.261050 3.369265 7.389145 4.185312 40 H 4.720474 8.515658 2.161347 9.973186 6.024582 41 H 5.585802 9.420150 2.144185 9.811622 5.311042 42 H 1.080327 6.933947 4.875662 8.211449 3.150494 43 H 7.625552 1.079879 9.813991 2.942750 8.520084 44 H 3.135364 8.552941 5.900875 8.604911 1.080400 45 H 9.182656 2.744867 11.344049 2.162148 9.658357 46 H 7.219848 4.025234 8.806451 2.146490 6.912319 47 H 10.897006 5.075219 13.184305 3.404368 10.998774 48 H 9.324353 5.884770 11.092359 3.404938 8.705268 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148838 8.073794 7.527302 8.390853 33 H 5.755545 4.825321 6.829779 6.063711 6.962621 34 H 7.021055 6.359740 8.228090 7.669682 8.514532 35 H 6.211720 4.761100 7.162921 5.941631 7.047802 36 H 7.669632 6.422082 8.738481 7.660675 8.735798 37 H 6.492799 5.654278 7.607135 6.900917 7.786361 38 H 6.947051 5.176104 7.788353 6.252167 7.487609 39 H 8.782173 6.970307 9.663040 8.043103 9.335711 40 H 11.150579 10.206534 12.381122 11.534251 12.557960 41 H 11.193355 9.448703 12.122117 10.523917 11.818885 42 H 9.268727 8.446037 10.381068 9.651169 10.555502 43 H 2.929754 4.299345 4.258229 5.300097 5.283161 44 H 9.811739 8.161046 10.523025 8.996748 10.151534 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276891 3.312137 0.000000 34 H 9.878768 2.593866 1.778320 0.000000 35 H 8.297154 3.058463 4.282386 4.730451 0.000000 36 H 10.023452 2.492840 4.743552 4.531053 1.775913 37 H 9.105279 2.474573 4.897818 4.856646 1.774434 38 H 8.654473 4.034882 2.571819 3.478967 3.480635 39 H 10.486100 4.305542 4.508536 4.617712 3.518783 40 H 13.917331 4.512090 6.141392 4.678338 6.463652 41 H 12.964235 5.795989 6.571744 6.158355 5.545967 42 H 11.835580 4.756175 3.632450 2.540777 6.741908 43 H 6.623129 5.156666 4.671496 5.291618 5.938289 44 H 11.136653 6.907497 4.774633 5.187815 7.120316 45 H 4.583694 6.828592 6.010758 7.074235 6.644152 46 H 4.597578 5.588910 4.280092 5.824692 3.959189 47 H 2.675652 8.947838 7.744576 9.086258 8.163107 48 H 2.675797 8.059330 6.514292 8.172720 6.186834 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979320 4.815207 0.000000 39 H 3.149835 4.689378 2.394780 0.000000 40 H 4.973112 6.181384 6.023004 4.948314 0.000000 41 H 4.518731 6.285492 4.734754 2.494156 4.297952 42 H 6.246268 7.042852 4.522393 5.255303 4.317018 43 H 6.830494 5.623953 6.644457 8.318926 9.355292 44 H 7.183239 8.308093 3.709136 4.560125 6.823385 45 H 7.949803 6.655629 7.499299 9.293983 11.201522 46 H 5.630152 5.099370 4.217382 5.943328 9.439495 47 H 9.706588 8.493269 8.834702 10.723932 13.291024 48 H 7.930855 7.348464 6.307356 8.008313 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043270 0.000000 43 H 10.463359 7.604910 0.000000 44 H 5.541796 4.166382 9.360441 0.000000 45 H 11.636925 9.362756 2.295608 10.334185 0.000000 46 H 8.425464 7.825527 4.765764 7.322186 4.294798 47 H 13.175189 11.234685 4.715170 11.495818 2.455001 48 H 10.459453 10.012063 6.316027 8.902788 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833682 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0277133969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855933210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000005 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2053 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 594. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003606 -0.000002239 2 9 0.000000406 -0.000002174 -0.000000516 3 9 -0.000000527 0.000001960 0.000000353 4 8 -0.000000155 0.000001998 0.000000520 5 7 0.000000296 -0.000000733 0.000003028 6 7 -0.000000020 -0.000000346 -0.000001740 7 7 0.000000212 0.000000639 0.000004337 8 7 0.000000029 -0.000000277 0.000005673 9 7 -0.000000190 0.000001824 -0.000000523 10 6 -0.000000277 0.000000217 0.000000374 11 6 0.000000040 -0.000000327 -0.000001779 12 6 0.000000098 -0.000001290 0.000001355 13 6 -0.000000210 0.000000548 0.000000630 14 6 -0.000000267 0.000001171 -0.000002841 15 6 0.000000158 -0.000001105 -0.000001782 16 6 0.000000238 -0.000000605 -0.000000248 17 6 -0.000000449 0.000002304 0.000000430 18 6 0.000000379 -0.000001596 -0.000001639 19 6 -0.000000138 -0.000000181 -0.000000200 20 6 -0.000000509 0.000002831 0.000000586 21 6 0.000000494 -0.000002070 0.000004046 22 6 0.000000366 -0.000002970 -0.000002037 23 6 0.000000043 0.000001424 0.000000656 24 6 -0.000000000 -0.000000793 -0.000001567 25 6 0.000000067 0.000000092 0.000004983 26 6 0.000000166 -0.000001685 -0.000001896 27 6 -0.000000205 0.000000715 -0.000000549 28 6 0.000000285 -0.000000921 -0.000001936 29 6 -0.000000041 0.000001639 -0.000000562 30 6 -0.000000085 0.000000488 -0.000000844 31 6 -0.000000491 0.000001424 -0.000000692 32 1 0.000000161 -0.000001410 -0.000002131 33 1 0.000000185 -0.000001417 0.000001464 34 1 0.000000535 -0.000002524 0.000001073 35 1 -0.000000425 0.000002100 -0.000002635 36 1 -0.000000362 0.000001695 -0.000002968 37 1 -0.000000194 0.000000674 -0.000004296 38 1 -0.000000054 0.000001741 0.000001860 39 1 -0.000000648 0.000003313 0.000000781 40 1 0.000000240 -0.000001153 -0.000000219 41 1 -0.000000677 0.000004122 0.000000902 42 1 0.000000505 -0.000002805 0.000003671 43 1 0.000000608 -0.000004246 -0.000002243 44 1 -0.000000181 0.000001633 0.000006341 45 1 0.000000468 -0.000002942 -0.000002537 46 1 -0.000000332 0.000001609 -0.000000461 47 1 0.000000224 -0.000001769 -0.000002057 48 1 -0.000000490 0.000002785 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000113 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= 5.00D-11 DEPred=-4.06D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.87242451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826003D-03 Quartic linear search produced a step of -0.80419. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 0.00000 0.00000 -0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 -0.00000 0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 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0.00000 0.00000 1.92098 A58 2.11094 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 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-0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D106 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000026 0.000004 NO Predicted change in Energy=-2.870416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702651 2.596023 2 9 0 -3.549738 -0.996916 1.767334 3 9 0 -6.992074 -0.956226 -1.398017 4 8 0 -0.814857 0.235585 -1.266434 5 7 0 -2.117979 2.018920 0.700404 6 7 0 1.555442 -1.053187 0.250007 7 7 0 -1.848147 2.725553 -0.421938 8 7 0 -3.657536 3.572042 0.623971 9 7 0 8.632050 0.992301 -1.669878 10 6 0 -1.513918 -0.222745 -0.135142 11 6 0 -0.878893 -1.581469 0.288211 12 6 0 -1.366027 0.817223 1.003261 13 6 0 -2.998721 -0.432975 -0.467661 14 6 0 -0.818777 -2.562064 -0.887486 15 6 0 0.489166 -1.409265 0.897562 16 6 0 -3.943089 -0.804515 0.487837 17 6 0 -3.470896 -0.248768 -1.767164 18 6 0 2.658559 -0.984805 1.075104 19 6 0 -5.286275 -0.986574 0.208991 20 6 0 -4.810136 -0.420906 -2.100100 21 6 0 -3.202397 2.529634 1.300650 22 6 0 2.416981 -1.301293 2.383374 23 6 0 -5.695608 -0.786896 -1.100022 24 6 0 3.953514 -0.574083 0.498795 25 6 0 -2.798438 3.644446 -0.421804 26 6 0 5.151758 -0.726328 1.207613 27 6 0 3.989659 -0.016999 -0.785360 28 6 0 6.357019 -0.323109 0.655853 29 6 0 5.189561 0.387720 -1.348618 30 6 0 6.378874 0.237085 -0.626864 31 6 0 7.624954 0.654482 -1.203871 32 1 0 -1.530686 -1.998303 1.060825 33 1 0 -0.311708 1.081028 1.105855 34 1 0 -1.733439 0.429166 1.952129 35 1 0 -0.159709 -2.178725 -1.667189 36 1 0 -1.814762 -2.714495 -1.309956 37 1 0 -0.436477 -3.527472 -0.547860 38 1 0 -1.011844 1.182584 -1.366732 39 1 0 -2.757875 0.030829 -2.532849 40 1 0 -5.983276 -1.271799 0.986491 41 1 0 -5.164117 -0.275481 -3.113353 42 1 0 -3.611531 2.120417 2.212932 43 1 0 3.101842 -1.308167 3.218273 44 1 0 -2.866332 4.390508 -1.200293 45 1 0 5.152426 -1.174169 2.195082 46 1 0 3.063237 0.096703 -1.335563 47 1 0 7.280160 -0.445755 1.210608 48 1 0 5.209106 0.820729 -2.342259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600387 4.266424 6.292514 0.000000 5 N 5.073552 3.504788 6.083722 2.957509 0.000000 6 N 2.560131 5.326191 8.705482 3.094971 4.809856 7 N 5.960943 4.641669 6.400642 2.825031 1.353437 8 N 7.158811 4.711080 5.976018 4.773510 2.188211 9 N 9.348243 12.812781 15.747505 9.485749 11.056007 10 C 3.851196 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108524 6.372228 2.392219 3.829888 12 C 3.662993 2.939983 6.368961 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855148 14 C 3.920974 4.117755 6.399137 2.823200 5.019436 15 C 1.745161 4.152021 7.838615 3.014778 4.311441 16 C 5.233944 1.352351 3.588283 3.734315 3.368679 17 C 6.250862 3.613671 3.610466 2.745882 3.614095 18 C 2.534430 6.246782 9.962524 4.363115 5.654916 19 C 6.542096 2.333259 2.343746 4.864579 4.394609 20 C 7.399414 4.108216 2.353794 4.133791 4.587296 21 C 5.942312 3.574212 5.813405 4.189621 1.340555 22 C 1.715644 6.006154 10.146345 5.111543 5.867032 23 C 7.497147 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621468 11.115297 5.148685 6.605099 25 C 7.097844 5.186425 6.301251 4.033401 2.089188 26 C 4.705954 8.723677 12.422352 6.530443 7.787343 27 C 4.968841 8.019912 11.038839 4.835143 6.607246 28 C 6.079920 9.991658 13.521002 7.446015 8.792762 29 C 6.287148 9.380923 12.255646 6.006907 7.762695 30 C 6.759633 10.287482 13.446224 7.222107 8.782545 31 C 8.190715 11.680279 14.706788 8.450433 10.020614 32 H 2.775463 2.361885 6.079358 3.304361 4.075892 33 H 3.335192 3.903875 7.419372 2.568207 2.075246 34 H 3.345030 2.316636 6.387178 3.352673 2.059612 35 H 4.387733 4.968392 6.946091 2.533519 5.201975 36 H 4.787804 3.928095 5.468439 3.115233 5.151573 37 H 3.827748 4.632087 7.092949 3.849690 5.928581 38 H 5.213109 4.584048 6.351271 0.972456 2.489185 39 H 6.457841 4.491645 4.493392 2.328315 3.849142 40 H 6.948558 2.570483 2.608283 5.836132 5.084408 41 H 8.352199 5.191126 2.597541 4.752721 5.393327 42 H 5.821961 3.149625 5.825183 4.845612 2.128084 43 H 2.452566 6.815103 11.105006 6.151122 6.682492 44 H 8.044092 6.188553 6.756361 4.634254 3.130034 45 H 4.439710 8.714474 12.666758 7.041163 8.080141 46 H 4.897775 7.386164 10.110482 3.881197 5.889404 47 H 6.780733 10.858196 14.517651 8.492895 9.729334 48 H 7.108158 9.844285 12.366001 6.147189 8.023692 6 7 8 9 10 6 N 0.000000 7 N 5.129796 0.000000 8 N 6.979092 2.254852 0.000000 9 N 7.612382 10.695609 12.765215 0.000000 10 C 3.202958 2.981010 4.423998 10.333073 0.000000 11 C 2.491290 4.471488 5.864492 10.045717 1.558402 12 C 3.549762 2.430094 3.603318 10.350742 1.548989 13 C 4.651893 3.361876 4.203077 11.779285 1.536036 14 C 3.034389 5.406961 6.926060 10.127378 2.553754 15 C 1.297330 4.929588 6.487172 8.869376 2.546890 16 C 5.509287 4.204504 4.387975 12.884813 2.574380 17 C 5.475412 3.645481 4.511203 12.166799 2.548320 18 C 1.379249 6.026466 7.801374 6.864871 4.410782 19 C 6.842164 5.098891 4.858599 14.183295 3.864265 20 C 6.814937 4.635710 4.969173 13.523113 3.842575 21 C 6.047933 2.199929 1.323503 12.298031 3.533844 22 C 2.314101 6.502044 7.984024 7.766370 4.791466 23 C 7.380462 5.253575 5.111383 14.448947 4.328487 24 C 2.458086 6.737553 8.667993 5.389378 5.515263 25 C 6.440136 1.321899 1.355336 11.800323 4.085013 26 C 3.735951 7.973054 9.819383 4.831777 6.818197 27 C 2.840965 6.460158 8.564287 4.832479 5.545671 28 C 4.873691 8.819338 10.745442 3.509287 7.911219 29 C 4.223580 7.473522 9.607400 3.509909 6.839723 30 C 5.069438 8.597578 10.649698 2.595193 7.921452 31 C 6.470616 9.728330 11.796091 1.159968 9.242872 32 H 3.327891 4.961268 5.978551 10.939911 2.140847 33 H 2.962025 2.720158 4.199039 9.365007 2.164533 34 H 3.988901 3.304958 3.917119 10.994517 2.197698 35 H 2.807886 5.334175 7.110242 9.346146 2.829649 36 H 4.068379 5.512151 6.830551 11.090796 2.771193 37 H 3.275121 6.411629 7.883622 10.194384 3.500348 38 H 3.768750 1.993186 4.083148 9.650533 1.934901 39 H 5.246340 3.541904 4.828571 11.462964 2.713066 40 H 7.577762 5.921300 5.385470 15.026317 4.725859 41 H 7.554435 5.219729 5.571428 13.929290 4.711314 42 H 6.373574 3.227732 2.152703 12.893957 3.924772 43 H 3.356631 7.350131 8.731325 7.731065 5.807648 44 H 7.161653 2.101098 2.150310 11.999213 4.923990 45 H 4.090996 8.429986 10.129677 5.633763 7.125679 46 H 2.471786 5.645110 7.815789 5.650269 4.742721 47 H 5.836448 9.800428 11.667049 3.491821 8.899246 48 H 4.855993 7.557832 9.746055 3.492574 7.152570 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839507 4.492046 17 C 3.566391 3.638965 1.394844 3.627521 4.912190 18 C 3.672707 4.410188 5.889776 4.293178 2.217647 19 C 4.448055 4.387812 2.448925 4.862404 5.831682 20 C 4.744008 4.798510 2.438489 4.688916 6.168098 21 C 4.829584 2.528448 3.456221 6.032825 5.413413 22 C 3.915480 4.550161 6.181602 4.770556 2.436343 23 C 5.075361 5.073684 2.792551 5.194215 6.529097 24 C 4.940782 5.521570 7.020507 5.352439 3.585841 25 C 5.612394 3.475025 4.082594 6.531208 6.171633 26 C 6.159976 6.701181 8.326037 6.588373 4.722531 27 C 5.225219 5.707755 7.007954 5.441401 4.126025 28 C 7.353709 7.814505 9.423599 7.673777 5.972425 29 C 6.586580 6.977932 8.276326 6.709247 5.510734 30 C 7.537883 7.935828 9.402852 7.727183 6.302620 31 C 8.918587 9.259356 10.704534 9.041176 7.719751 32 H 1.093397 2.820924 2.634700 2.149549 2.110313 33 H 2.842381 1.091654 3.462397 4.183616 2.624184 34 H 2.746184 1.089004 2.863496 4.224628 3.071142 35 H 2.167379 4.190730 3.542104 1.090530 2.755188 36 H 2.171114 4.245629 2.704912 1.092567 3.447440 37 H 2.163717 4.705997 4.018387 1.092479 2.726327 38 H 3.224361 2.424006 2.714045 3.780125 3.754696 39 H 3.753460 3.880687 2.130287 3.631861 4.938103 40 H 5.161223 5.067868 3.424289 5.643459 6.474512 41 H 5.624891 5.706663 3.422489 5.391189 7.023711 42 H 4.987567 2.864246 3.752456 6.271977 5.568174 43 H 4.950374 5.420832 7.181152 5.813843 3.495998 44 H 6.467617 4.458131 4.880601 7.254556 7.021234 45 H 6.338680 6.919271 8.607018 6.861760 4.846115 46 H 4.581844 5.060399 6.146637 4.726505 3.725673 47 H 8.289198 8.740404 10.414996 8.629806 6.866145 48 H 7.053628 7.377323 8.512010 7.063642 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796356 0.000000 19 C 1.383854 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510818 4.147661 6.837614 4.230602 4.780755 22 C 6.655098 7.280238 1.367515 8.010440 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769315 1.475714 9.253531 9.142170 25 C 4.683047 4.173644 7.310917 5.294675 4.836392 26 C 9.123619 9.133866 2.510061 10.488923 10.501122 27 C 8.072775 7.528448 2.483908 9.379326 8.906630 28 C 10.312720 10.122472 3.780504 11.670740 11.502616 29 C 9.391447 8.693895 3.763538 10.679792 10.060444 30 C 10.434099 9.927452 4.269713 11.758899 11.304748 31 C 11.781773 11.146795 5.704916 13.091566 12.513638 32 H 2.751932 3.850040 4.310123 3.981666 4.820209 33 H 4.138133 4.472478 3.618162 5.461288 5.724492 34 H 2.923811 4.160708 4.696609 4.203034 5.158415 35 H 4.565803 3.833887 4.109532 5.587751 4.990372 36 H 3.377848 3.005266 5.356393 4.164650 3.854496 37 H 4.558891 4.630799 4.321854 5.527162 5.584719 38 H 3.997523 2.873335 4.912433 5.045683 4.187604 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411907 4.634002 7.088800 4.058810 5.147545 43 H 7.572318 8.317319 2.212293 8.917383 9.574535 44 H 5.567536 4.712719 8.037154 6.062608 5.266662 45 H 9.261734 9.535064 2.740362 10.627617 10.875139 46 H 7.295587 6.557479 2.672965 8.559994 7.927322 47 H 11.252218 11.157559 4.654903 12.617885 12.535416 48 H 9.716663 8.764531 4.630725 10.951176 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793611 8.843797 0.000000 24 C 7.841116 2.537993 9.782998 0.000000 25 C 2.091132 7.715565 5.337637 8.014508 0.000000 26 C 8.966708 3.031832 11.090275 1.400496 9.217607 27 C 7.909642 3.763456 9.720913 1.400251 7.721179 28 C 9.996816 4.411924 12.188683 2.421671 10.036196 29 C 9.057117 4.946486 10.951183 2.421943 8.676023 30 C 10.038519 5.208142 12.127058 2.794186 9.791589 31 C 11.270331 6.619394 13.398722 4.229411 10.871919 32 H 4.832633 4.221260 4.845961 5.693921 5.970426 33 H 3.239212 3.840996 6.110762 4.615196 3.884415 34 H 2.644660 4.517349 5.147156 5.954840 4.136158 35 H 6.343081 4.880193 5.736292 4.917821 6.513309 36 H 6.020107 5.791846 4.338280 6.412952 6.495580 37 H 6.910560 4.657277 5.956013 5.393516 7.551897 38 H 3.705131 5.655951 5.087990 5.587562 3.185211 39 H 4.597537 7.261056 3.369265 7.389149 4.185258 40 H 4.720475 8.515660 2.161347 9.973187 6.024612 41 H 5.585736 9.420156 2.144185 9.811624 5.310998 42 H 1.080328 6.933982 4.875603 8.211486 3.150494 43 H 7.625577 1.079879 9.813996 2.942752 8.520085 44 H 3.135364 8.552933 5.900879 8.604904 1.080400 45 H 9.182660 2.744864 11.344053 2.162148 9.658333 46 H 7.219900 4.025238 8.806452 2.146489 6.912357 47 H 10.897020 5.075218 13.184307 3.404368 10.998757 48 H 9.324405 5.884773 11.092358 3.404938 8.705303 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527300 8.390853 33 H 5.755549 4.825361 6.829789 6.063750 6.962646 34 H 7.021069 6.359776 8.228108 7.669718 8.514560 35 H 6.211733 4.761086 7.162931 5.941617 7.047800 36 H 7.669639 6.422070 8.738486 7.660664 8.735795 37 H 6.492801 5.654247 7.607132 6.900887 7.786344 38 H 6.947027 5.176101 7.788331 6.252164 7.487596 39 H 8.782177 6.970309 9.663042 8.043103 9.335711 40 H 11.150579 10.206538 12.381123 11.534254 12.557962 41 H 11.193359 9.448702 12.122118 10.523914 11.818883 42 H 9.268757 8.446087 10.381103 9.651222 10.555547 43 H 2.929752 4.299350 4.258229 5.300103 5.283165 44 H 9.811717 8.161060 10.523006 8.996762 10.151531 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276919 3.312131 0.000000 34 H 9.878797 2.593865 1.778320 0.000000 35 H 8.297151 3.058463 4.282390 4.730454 0.000000 36 H 10.023448 2.492836 4.743554 4.531050 1.775913 37 H 9.105260 2.474575 4.897816 4.856649 1.774434 38 H 8.654461 4.034882 2.571806 3.478962 3.480634 39 H 10.486099 4.305562 4.508527 4.617702 3.518801 40 H 13.917334 4.512083 6.141395 4.678339 6.463627 41 H 12.964232 5.796007 6.571735 6.158343 5.545974 42 H 11.835629 4.756166 3.632462 2.540783 6.741887 43 H 6.623133 5.156665 4.671497 5.291634 5.938294 44 H 11.136651 6.907496 4.774629 5.187817 7.120297 45 H 4.583693 6.828597 6.010748 7.074239 6.644175 46 H 4.597578 5.588905 4.280149 5.824737 3.959158 47 H 2.675653 8.947841 7.744578 9.086270 8.163122 48 H 2.675796 8.059326 6.514341 8.172761 6.186811 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815208 0.000000 39 H 3.149878 4.689410 2.394785 0.000000 40 H 4.973083 6.181365 6.023023 4.948314 0.000000 41 H 4.518761 6.285521 4.734767 2.494156 4.297952 42 H 6.246238 7.042839 4.522377 5.255240 4.316997 43 H 6.830492 5.623947 6.644436 8.318930 9.355296 44 H 7.183236 8.308084 3.709124 4.560073 6.823422 45 H 7.949818 6.655645 7.499269 9.293988 11.201522 46 H 5.630130 5.099326 4.217392 5.943331 9.439499 47 H 9.706597 8.493272 8.834676 10.723933 13.291024 48 H 7.930838 7.348424 6.307362 8.008312 11.862912 41 42 43 44 45 41 H 0.000000 42 H 6.043191 0.000000 43 H 10.463365 7.604951 0.000000 44 H 5.541757 4.166382 9.360434 0.000000 45 H 11.636932 9.362776 2.295598 10.334152 0.000000 46 H 8.425462 7.825584 4.765772 7.322216 4.294798 47 H 13.175191 11.234715 4.715168 11.495790 2.455000 48 H 10.459447 10.012123 6.316034 8.902815 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627303 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 3103.0277812105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856611022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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= 0.000001 -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 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3081 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000565 -0.000003439 -0.000002277 2 9 0.000000404 -0.000002260 -0.000000469 3 9 -0.000000313 0.000001927 0.000000423 4 8 -0.000000184 0.000001824 0.000000637 5 7 -0.000000076 -0.000000991 0.000002896 6 7 0.000000113 -0.000000411 -0.000001606 7 7 0.000000162 0.000000580 0.000003882 8 7 0.000000133 -0.000000810 0.000005622 9 7 -0.000000307 0.000001852 -0.000000516 10 6 -0.000000023 0.000000162 0.000000151 11 6 0.000000020 -0.000000398 -0.000001732 12 6 0.000000375 -0.000001243 0.000001525 13 6 -0.000000108 0.000000750 0.000000235 14 6 -0.000000228 0.000001080 -0.000002997 15 6 0.000000123 -0.000001253 -0.000001719 16 6 -0.000000016 -0.000000458 0.000000079 17 6 -0.000000383 0.000002226 0.000000498 18 6 0.000000229 -0.000001532 -0.000001745 19 6 0.000000079 -0.000000197 -0.000000005 20 6 -0.000000510 0.000002785 0.000000658 21 6 0.000000439 -0.000001457 0.000004304 22 6 0.000000462 -0.000002999 -0.000002021 23 6 -0.000000231 0.000001520 0.000000318 24 6 0.000000116 -0.000000763 -0.000001449 25 6 0.000000097 0.000000396 0.000005404 26 6 0.000000226 -0.000001756 -0.000001948 27 6 -0.000000185 0.000000934 -0.000000744 28 6 0.000000136 -0.000001023 -0.000001590 29 6 -0.000000272 0.000001518 -0.000000577 30 6 -0.000000164 0.000000613 -0.000001041 31 6 -0.000000198 0.000001353 -0.000000715 32 1 0.000000153 -0.000001340 -0.000002128 33 1 0.000000249 -0.000001401 0.000001621 34 1 0.000000414 -0.000002543 0.000001011 35 1 -0.000000412 0.000002102 -0.000002611 36 1 -0.000000358 0.000001714 -0.000002973 37 1 -0.000000227 0.000000683 -0.000004301 38 1 -0.000000287 0.000001766 0.000001768 39 1 -0.000000573 0.000003307 0.000000772 40 1 0.000000193 -0.000001164 -0.000000224 41 1 -0.000000684 0.000004107 0.000000896 42 1 0.000000540 -0.000002783 0.000003594 43 1 0.000000659 -0.000004233 -0.000002245 44 1 -0.000000135 0.000001577 0.000006343 45 1 0.000000463 -0.000002927 -0.000002531 46 1 -0.000000272 0.000001562 -0.000000446 47 1 0.000000274 -0.000001744 -0.000002037 48 1 -0.000000474 0.000002785 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000068 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= -5.05D-11 DEPred=-2.87D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.08770218D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A74 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 -0.00000 -0.00000 -2.84255 D6 -0.75684 -0.00000 0.00000 -0.00000 -0.00000 -0.75684 D7 1.35652 -0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03735 -0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02819 0.00000 0.00000 0.00001 0.00001 -1.02818 D11 1.05799 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0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000025 0.000004 NO Predicted change in Energy=-1.888464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702625 2.596024 2 9 0 -3.549735 -0.996935 1.767324 3 9 0 -6.992068 -0.956248 -1.398031 4 8 0 -0.814858 0.235612 -1.266427 5 7 0 -2.118002 2.018922 0.700417 6 7 0 1.555448 -1.053174 0.250006 7 7 0 -1.848182 2.725557 -0.421926 8 7 0 -3.657569 3.572034 0.623997 9 7 0 8.632074 0.992238 -1.669893 10 6 0 -1.513919 -0.222731 -0.135140 11 6 0 -0.878887 -1.581454 0.288207 12 6 0 -1.366039 0.817231 1.003270 13 6 0 -2.998720 -0.432969 -0.467664 14 6 0 -0.818768 -2.562045 -0.887493 15 6 0 0.489170 -1.409248 0.897561 16 6 0 -3.943086 -0.804525 0.487829 17 6 0 -3.470895 -0.248756 -1.767167 18 6 0 2.658564 -0.984790 1.075105 19 6 0 -5.286271 -0.986595 0.208979 20 6 0 -4.810132 -0.420902 -2.100107 21 6 0 -3.202418 2.529630 1.300673 22 6 0 2.416981 -1.301268 2.383377 23 6 0 -5.695603 -0.786909 -1.100032 24 6 0 3.953522 -0.574080 0.498794 25 6 0 -2.798480 3.644443 -0.421785 26 6 0 5.151762 -0.726311 1.207622 27 6 0 3.989675 -0.017024 -0.785372 28 6 0 6.357027 -0.323108 0.655858 29 6 0 5.189580 0.387678 -1.348634 30 6 0 6.378890 0.237057 -0.626871 31 6 0 7.624974 0.654435 -1.203883 32 1 0 -1.530681 -1.998293 1.060819 33 1 0 -0.311722 1.081045 1.105866 34 1 0 -1.733448 0.429165 1.952135 35 1 0 -0.159698 -2.178703 -1.667193 36 1 0 -1.814752 -2.714474 -1.309966 37 1 0 -0.436469 -3.527453 -0.547869 38 1 0 -1.011853 1.182609 -1.366722 39 1 0 -2.757875 0.030853 -2.532849 40 1 0 -5.983270 -1.271833 0.986476 41 1 0 -5.164114 -0.275472 -3.113358 42 1 0 -3.611542 2.120409 2.212958 43 1 0 3.101840 -1.308140 3.218278 44 1 0 -2.866385 4.390504 -1.200274 45 1 0 5.152425 -1.174129 2.195102 46 1 0 3.063256 0.096667 -1.335583 47 1 0 7.280165 -0.445744 1.210622 48 1 0 5.209132 0.820664 -2.342285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600382 4.266424 6.292517 0.000000 5 N 5.073543 3.504789 6.083719 2.957509 0.000000 6 N 2.560130 5.326191 8.705484 3.094978 4.809873 7 N 5.960937 4.641664 6.400627 2.825026 1.353436 8 N 7.158799 4.711082 5.976020 4.773513 2.188210 9 N 9.348244 12.812796 15.747517 9.485767 11.056065 10 C 3.851191 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108517 6.372225 2.392220 3.829886 12 C 3.662984 2.939984 6.368962 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855144 14 C 3.920978 4.117743 6.399130 2.823205 5.019435 15 C 1.745161 4.152017 7.838614 3.014779 4.311445 16 C 5.233939 1.352351 3.588283 3.734316 3.368677 17 C 6.250860 3.613670 3.610466 2.745885 3.614091 18 C 2.534430 6.246783 9.962525 4.363119 5.654932 19 C 6.542092 2.333260 2.343746 4.864581 4.394607 20 C 7.399411 4.108215 2.353794 4.133794 4.587291 21 C 5.942299 3.574220 5.813415 4.189626 1.340555 22 C 1.715644 6.006151 10.146343 5.111541 5.867033 23 C 7.497144 3.587561 1.341007 4.989480 4.890147 24 C 3.981741 7.621473 11.115302 5.148694 6.605128 25 C 7.097835 5.186421 6.301237 4.033399 2.089188 26 C 4.705953 8.723678 12.422355 6.530449 7.787363 27 C 4.968842 8.019924 11.038848 4.835160 6.607296 28 C 6.079920 9.991663 13.521008 7.446024 8.792792 29 C 6.287150 9.380937 12.255657 6.006926 7.762752 30 C 6.759634 10.287493 13.446233 7.222122 8.782592 31 C 8.190716 11.680292 14.706798 8.450449 10.020667 32 H 2.775463 2.361874 6.079355 3.304362 4.075887 33 H 3.335185 3.903877 7.419372 2.568205 2.075246 34 H 3.345019 2.316639 6.387179 3.352672 2.059613 35 H 4.387735 4.968384 6.946087 2.533528 5.201980 36 H 4.787808 3.928082 5.468429 3.115235 5.151567 37 H 3.827756 4.632070 7.092936 3.849696 5.928579 38 H 5.213104 4.584049 6.351272 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328318 3.849138 40 H 6.948552 2.570484 2.608283 5.836133 5.084408 41 H 8.352197 5.191126 2.597541 4.752724 5.393322 42 H 5.821945 3.149642 5.825205 4.845619 2.128084 43 H 2.452566 6.815099 11.105004 6.151119 6.682493 44 H 8.044085 6.188546 6.756339 4.634250 3.130033 45 H 4.439709 8.714470 12.666759 7.041166 8.080146 46 H 4.897777 7.386180 10.110493 3.881218 5.889465 47 H 6.780733 10.858198 14.517655 8.492903 9.729359 48 H 7.108160 9.844304 12.366014 6.147212 8.023762 6 7 8 9 10 6 N 0.000000 7 N 5.129815 0.000000 8 N 6.979110 2.254853 0.000000 9 N 7.612382 10.695680 12.765289 0.000000 10 C 3.202965 2.981003 4.423999 10.333091 0.000000 11 C 2.491290 4.471484 5.864492 10.045717 1.558402 12 C 3.549776 2.430093 3.603318 10.350782 1.548989 13 C 4.651897 3.361862 4.203077 11.779301 1.536036 14 C 3.034386 5.406957 6.926061 10.127363 2.553754 15 C 1.297330 4.929591 6.487176 8.869376 2.546892 16 C 5.509289 4.204493 4.387976 12.884827 2.574380 17 C 5.475417 3.645463 4.511202 12.166814 2.548321 18 C 1.379250 6.026486 7.801389 6.864872 4.410787 19 C 6.842166 5.098879 4.858601 14.183309 3.864265 20 C 6.814940 4.635692 4.969173 13.523127 3.842576 21 C 6.047948 2.199929 1.323503 12.298090 3.533847 22 C 2.314101 6.502050 7.984024 7.766372 4.791466 23 C 7.380464 5.253560 5.111384 14.448960 4.328487 24 C 2.458086 6.737589 8.668024 5.389379 5.515272 25 C 6.440155 1.321899 1.355337 11.800403 4.085008 26 C 3.735953 7.973082 9.819404 4.831777 6.818204 27 C 2.840963 6.460218 8.564345 4.832479 5.545688 28 C 4.873692 8.819378 10.745477 3.509287 7.911229 29 C 4.223579 7.473591 9.607468 3.509909 6.839742 30 C 5.069438 8.597637 10.649754 2.595193 7.921467 31 C 6.470616 9.728397 11.796157 1.159968 9.242889 32 H 3.327891 4.961260 5.978546 10.939910 2.140846 33 H 2.962045 2.720161 4.199037 9.365052 2.164533 34 H 3.988911 3.304957 3.917118 10.994552 2.197698 35 H 2.807881 5.334177 7.110249 9.346129 2.829652 36 H 4.068375 5.512139 6.830547 11.090782 2.771192 37 H 3.275117 6.411625 7.883621 10.194362 3.500348 38 H 3.768762 1.993182 4.083152 9.650568 1.934902 39 H 5.246347 3.541887 4.828570 11.462979 2.713068 40 H 7.577762 5.921290 5.385473 15.026330 4.725859 41 H 7.554439 5.219711 5.571427 13.929302 4.711315 42 H 6.373586 3.227732 2.152703 12.894007 3.924779 43 H 3.356631 7.350137 8.731323 7.731069 5.807646 44 H 7.161673 2.101098 2.150310 11.999304 4.923983 45 H 4.090999 8.430000 10.129681 5.633763 7.125681 46 H 2.471784 5.645180 7.815857 5.650269 4.742743 47 H 5.836449 9.800463 11.667077 3.491821 8.899254 48 H 4.855991 7.557915 9.746141 3.492575 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167457 3.088195 1.393861 3.839499 4.492044 17 C 3.566391 3.638964 1.394844 3.627521 4.912191 18 C 3.672707 4.410200 5.889779 4.293176 2.217647 19 C 4.448051 4.387813 2.448925 4.862394 5.831680 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829585 2.528447 3.456226 6.032828 5.413416 22 C 3.915481 4.550162 6.181601 4.770558 2.436343 23 C 5.075358 5.073684 2.792551 5.194208 6.529096 24 C 4.940782 5.521591 7.020514 5.352434 3.585841 25 C 5.612390 3.475024 4.082583 6.531204 6.171637 26 C 6.159978 6.701195 8.326043 6.588373 4.722532 27 C 5.225219 5.707792 7.007967 5.441386 4.126025 28 C 7.353710 7.814526 9.423607 7.673774 5.972426 29 C 6.586580 6.977973 8.276342 6.709230 5.510734 30 C 7.537884 7.935861 9.402864 7.727172 6.302620 31 C 8.918587 9.259392 10.704548 9.041163 7.719751 32 H 1.093397 2.820921 2.634699 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183620 2.624191 34 H 2.746182 1.089004 2.863497 4.224626 3.071143 35 H 2.167379 4.190734 3.542104 1.090530 2.755187 36 H 2.171114 4.245627 2.704906 1.092567 3.447440 37 H 2.163717 4.705997 4.018382 1.092479 2.726329 38 H 3.224363 2.424007 2.714045 3.780129 3.754699 39 H 3.753463 3.880687 2.130288 3.631866 4.938107 40 H 5.161218 5.067869 3.424289 5.643447 6.474509 41 H 5.624891 5.706662 3.422490 5.391189 7.023712 42 H 4.987570 2.864246 3.752469 6.271982 5.568176 43 H 4.950374 5.420831 7.181150 5.813846 3.495997 44 H 6.467612 4.458130 4.880586 7.254550 7.021238 45 H 6.338682 6.919274 8.607021 6.861767 4.846117 46 H 4.581843 5.060445 6.146654 4.726484 3.725673 47 H 8.289199 8.740420 10.415002 8.629805 6.866146 48 H 7.053626 7.377372 8.512029 7.063619 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796360 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135193 2.424581 0.000000 21 C 3.510826 4.147668 6.837626 4.230611 4.780762 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769323 1.475714 9.253536 9.142176 25 C 4.683037 4.173630 7.310937 5.294664 4.836376 26 C 9.123623 9.133873 2.510061 10.488926 10.501128 27 C 8.072787 7.528460 2.483908 9.379337 8.906641 28 C 10.312726 10.122481 3.780505 11.670745 11.502624 29 C 9.391461 8.693908 3.763538 10.679805 10.060456 30 C 10.434110 9.927464 4.269714 11.758909 11.304758 31 C 11.781786 11.146809 5.704916 13.091578 12.513650 32 H 2.751927 3.850041 4.310123 3.981661 4.820209 33 H 4.138134 4.472477 3.618179 5.461288 5.724491 34 H 2.923813 4.160709 4.696618 4.203036 5.158416 35 H 4.565798 3.833890 4.109529 5.587745 4.990373 36 H 3.377837 3.005263 5.356391 4.164637 3.854491 37 H 4.558879 4.630797 4.321853 5.527147 5.584714 38 H 3.997524 2.873334 4.912443 5.045684 4.187604 39 H 3.350683 1.082981 6.586856 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901721 3.399786 1.083112 42 H 3.411925 4.634017 7.088808 4.058832 5.147563 43 H 7.572316 8.317319 2.212293 8.917380 9.574535 44 H 5.567523 4.712699 8.037176 6.062593 5.266638 45 H 9.261734 9.535068 2.740363 10.627616 10.875142 46 H 7.295603 6.557493 2.672965 8.560008 7.927334 47 H 11.252223 11.157567 4.654904 12.617888 12.535423 48 H 9.716681 8.764547 4.630725 10.951192 10.098802 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793620 8.843796 0.000000 24 C 7.841141 2.537993 9.783004 0.000000 25 C 2.091132 7.715570 5.337623 8.014545 0.000000 26 C 8.966723 3.031831 11.090278 1.400496 9.217635 27 C 7.909692 3.763458 9.720923 1.400251 7.721242 28 C 9.996843 4.411924 12.188689 2.421671 10.036238 29 C 9.057175 4.946488 10.951195 2.421943 8.676098 30 C 10.038565 5.208144 12.127068 2.794186 9.791653 31 C 11.270385 6.619395 13.398733 4.229411 10.871993 32 H 4.832631 4.221260 4.845958 5.693920 5.970418 33 H 3.239208 3.840998 6.110762 4.615223 3.884416 34 H 2.644660 4.517348 5.147158 5.954858 4.136157 35 H 6.343089 4.880193 5.736289 4.917814 6.513313 36 H 6.020106 5.791848 4.338270 6.412947 6.495569 37 H 6.910560 4.657283 5.956002 5.393509 7.551893 38 H 3.705136 5.655951 5.087990 5.587580 3.185211 39 H 4.597542 7.261058 3.369265 7.389158 4.185244 40 H 4.720485 8.515658 2.161347 9.973191 6.024604 41 H 5.585742 9.420157 2.144185 9.811631 5.310981 42 H 1.080328 6.933975 4.875625 8.211505 3.150495 43 H 7.625572 1.079879 9.813995 2.942753 8.520088 44 H 3.135364 8.552940 5.900858 8.604944 1.080400 45 H 9.182659 2.744862 11.344054 2.162149 9.658345 46 H 7.219960 4.025240 8.806464 2.146489 6.912430 47 H 10.897041 5.075217 13.184312 3.404368 10.998794 48 H 9.324478 5.884776 11.092373 3.404938 8.705395 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755567 4.825407 6.829814 6.063799 6.962686 34 H 7.021079 6.359808 8.228124 7.669753 8.514588 35 H 6.211732 4.761067 7.162926 5.941597 7.047787 36 H 7.669639 6.422056 8.738482 7.660647 8.735784 37 H 6.492802 5.654226 7.607127 6.900863 7.786328 38 H 6.947040 5.176134 7.788350 6.252201 7.487625 39 H 8.782185 6.970322 9.663052 8.043117 9.335725 40 H 11.150581 10.206548 12.381128 11.534267 12.557972 41 H 11.193365 9.448712 12.122126 10.523925 11.818894 42 H 9.268765 8.446129 10.381122 9.651272 10.555585 43 H 2.929751 4.299354 4.258230 5.300107 5.283168 44 H 9.811750 8.161128 10.523055 8.996844 10.151603 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276961 3.312131 0.000000 34 H 9.878829 2.593860 1.778320 0.000000 35 H 8.297135 3.058462 4.282397 4.730455 0.000000 36 H 10.023434 2.492837 4.743554 4.531046 1.775913 37 H 9.105241 2.474572 4.897821 4.856645 1.774434 38 H 8.654494 4.034882 2.571806 3.478963 3.480643 39 H 10.486113 4.305565 4.508526 4.617703 3.518810 40 H 13.917346 4.512076 6.141396 4.678342 6.463619 41 H 12.964243 5.796008 6.571734 6.158344 5.545977 42 H 11.835674 4.756166 3.632457 2.540782 6.741897 43 H 6.623137 5.156664 4.671498 5.291631 5.938294 44 H 11.136734 6.907487 4.774631 5.187816 7.120299 45 H 4.583693 6.828598 6.010753 7.074238 6.644181 46 H 4.597578 5.588905 4.280205 5.824776 3.959130 47 H 2.675653 8.947840 7.744599 9.086282 8.163120 48 H 2.675796 8.059324 6.514398 8.172805 6.186784 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815213 0.000000 39 H 3.149881 4.689415 2.394783 0.000000 40 H 4.973068 6.181346 6.023024 4.948314 0.000000 41 H 4.518759 6.285519 4.734766 2.494155 4.297952 42 H 6.246243 7.042841 4.522384 5.255252 4.317020 43 H 6.830494 5.623953 6.644435 8.318932 9.355292 44 H 7.183222 8.308079 3.709122 4.560053 6.823409 45 H 7.949825 6.655656 7.499275 9.293995 11.201520 46 H 5.630110 5.099296 4.217435 5.943345 9.439513 47 H 9.706596 8.493271 8.834692 10.723943 13.291026 48 H 7.930815 7.348392 6.307407 8.008328 11.862928 41 42 43 44 45 41 H 0.000000 42 H 6.043209 0.000000 43 H 10.463365 7.604940 0.000000 44 H 5.541730 4.166382 9.360441 0.000000 45 H 11.636937 9.362768 2.295593 10.334169 0.000000 46 H 8.425473 7.825638 4.765776 7.322294 4.294798 47 H 13.175199 11.234727 4.715168 11.495834 2.454999 48 H 10.459460 10.012186 6.316039 8.902917 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627301 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0270260954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849060009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 1885. 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 1885. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2062 123. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000491 -0.000003309 -0.000002171 2 9 0.000000302 -0.000002163 -0.000000289 3 9 -0.000000332 0.000001965 0.000000420 4 8 -0.000000292 0.000001335 0.000000667 5 7 0.000000304 -0.000000925 0.000003073 6 7 -0.000000046 -0.000000451 -0.000001541 7 7 -0.000000447 0.000000358 0.000004524 8 7 0.000000041 -0.000000592 0.000005320 9 7 -0.000000496 0.000001974 -0.000000435 10 6 -0.000000055 0.000000218 0.000000194 11 6 -0.000000001 -0.000000396 -0.000001745 12 6 0.000000247 -0.000001025 0.000001487 13 6 -0.000000206 0.000000555 0.000000078 14 6 -0.000000229 0.000001131 -0.000003033 15 6 0.000000249 -0.000001143 -0.000001930 16 6 0.000000209 -0.000000518 -0.000000302 17 6 -0.000000246 0.000002308 0.000000794 18 6 0.000000120 -0.000001393 -0.000001706 19 6 0.000000107 -0.000000101 0.000000126 20 6 -0.000000393 0.000002748 0.000000570 21 6 0.000000789 -0.000001920 0.000003923 22 6 0.000000564 -0.000003337 -0.000002098 23 6 -0.000000344 0.000001541 0.000000379 24 6 0.000000125 -0.000000761 -0.000001509 25 6 0.000000232 0.000000907 0.000005288 26 6 0.000000322 -0.000001827 -0.000001996 27 6 -0.000000163 0.000000981 -0.000000851 28 6 0.000000099 -0.000001091 -0.000001663 29 6 -0.000000398 0.000001600 -0.000000459 30 6 -0.000000200 0.000000640 -0.000000914 31 6 0.000000052 0.000001274 -0.000000820 32 1 0.000000226 -0.000001338 -0.000002103 33 1 0.000000290 -0.000001516 0.000001645 34 1 0.000000442 -0.000002476 0.000000969 35 1 -0.000000395 0.000002109 -0.000002669 36 1 -0.000000311 0.000001690 -0.000002963 37 1 -0.000000191 0.000000673 -0.000004332 38 1 -0.000000388 0.000001720 0.000001847 39 1 -0.000000501 0.000003254 0.000000733 40 1 0.000000159 -0.000001110 -0.000000194 41 1 -0.000000699 0.000004075 0.000000856 42 1 0.000000471 -0.000002780 0.000003636 43 1 0.000000713 -0.000004231 -0.000002256 44 1 -0.000000175 0.000001646 0.000006391 45 1 0.000000450 -0.000003071 -0.000002504 46 1 -0.000000279 0.000001628 -0.000000411 47 1 0.000000277 -0.000001796 -0.000002056 48 1 -0.000000491 0.000002942 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001762 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 0.000000132 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.55D-11 DEPred=-1.89D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.63357378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Quartic linear search produced a step of -0.73666. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.438602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702646 2.596022 2 9 0 -3.549737 -0.996912 1.767333 3 9 0 -6.992074 -0.956231 -1.398017 4 8 0 -0.814858 0.235590 -1.266436 5 7 0 -2.117982 2.018919 0.700405 6 7 0 1.555443 -1.053186 0.250006 7 7 0 -1.848156 2.725552 -0.421938 8 7 0 -3.657539 3.572042 0.623982 9 7 0 8.632055 0.992290 -1.669878 10 6 0 -1.513917 -0.222742 -0.135144 11 6 0 -0.878892 -1.581467 0.288208 12 6 0 -1.366027 0.817224 1.003260 13 6 0 -2.998720 -0.432974 -0.467662 14 6 0 -0.818776 -2.562062 -0.887490 15 6 0 0.489166 -1.409264 0.897560 16 6 0 -3.943088 -0.804513 0.487837 17 6 0 -3.470896 -0.248770 -1.767166 18 6 0 2.658559 -0.984801 1.075104 19 6 0 -5.286274 -0.986574 0.208991 20 6 0 -4.810136 -0.420910 -2.100102 21 6 0 -3.202396 2.529634 1.300658 22 6 0 2.416979 -1.301286 2.383375 23 6 0 -5.695608 -0.786899 -1.100022 24 6 0 3.953515 -0.574082 0.498795 25 6 0 -2.798447 3.644445 -0.421798 26 6 0 5.151758 -0.726327 1.207614 27 6 0 3.989661 -0.016999 -0.785360 28 6 0 6.357020 -0.323111 0.655855 29 6 0 5.189564 0.387716 -1.348618 30 6 0 6.378877 0.237081 -0.626864 31 6 0 7.624958 0.654474 -1.203871 32 1 0 -1.530686 -1.998301 1.060821 33 1 0 -0.311708 1.081030 1.105853 34 1 0 -1.733437 0.429165 1.952128 35 1 0 -0.159706 -2.178723 -1.667192 36 1 0 -1.814760 -2.714491 -1.309961 37 1 0 -0.436477 -3.527470 -0.547864 38 1 0 -1.011849 1.182588 -1.366735 39 1 0 -2.757875 0.030825 -2.532852 40 1 0 -5.983275 -1.271798 0.986492 41 1 0 -5.164117 -0.275488 -3.113355 42 1 0 -3.611525 2.120417 2.212942 43 1 0 3.101839 -1.308157 3.218275 44 1 0 -2.866345 4.390507 -1.200288 45 1 0 5.152425 -1.174167 2.195084 46 1 0 3.063240 0.096702 -1.335565 47 1 0 7.280160 -0.445757 1.210611 48 1 0 5.209111 0.820722 -2.342261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447541 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600388 4.266424 6.292515 0.000000 5 N 5.073548 3.504782 6.083721 2.957509 0.000000 6 N 2.560130 5.326191 8.705482 3.094974 4.809859 7 N 5.960942 4.641662 6.400636 2.825030 1.353436 8 N 7.158805 4.711073 5.976023 4.773513 2.188210 9 N 9.348243 12.812782 15.747509 9.485754 11.056016 10 C 3.851194 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108525 6.372227 2.392220 3.829887 12 C 3.662989 2.939980 6.368962 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419560 2.855146 14 C 3.920976 4.117757 6.399136 2.823202 5.019435 15 C 1.745161 4.152020 7.838614 3.014780 4.311441 16 C 5.233941 1.352351 3.588283 3.734315 3.368674 17 C 6.250860 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246781 9.962523 4.363117 5.654917 19 C 6.542093 2.333259 2.343746 4.864579 4.394605 20 C 7.399411 4.108216 2.353794 4.133792 4.587297 21 C 5.942304 3.574208 5.813412 4.189624 1.340555 22 C 1.715644 6.006151 10.146342 5.111543 5.867028 23 C 7.497144 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621467 11.115298 5.148688 6.605102 25 C 7.097840 5.186417 6.301248 4.033402 2.089188 26 C 4.705954 8.723675 12.422352 6.530445 7.787346 27 C 4.968841 8.019912 11.038841 4.835146 6.607251 28 C 6.079921 9.991657 13.521003 7.446018 8.792766 29 C 6.287148 9.380923 12.255649 6.006911 7.762702 30 C 6.759633 10.287482 13.446226 7.222111 8.782551 31 C 8.190715 11.680280 14.706791 8.450437 10.020622 32 H 2.775464 2.361885 6.079354 3.304361 4.075889 33 H 3.335191 3.903874 7.419372 2.568206 2.075247 34 H 3.345024 2.316633 6.387179 3.352672 2.059612 35 H 4.387734 4.968395 6.946092 2.533523 5.201977 36 H 4.787805 3.928099 5.468438 3.115233 5.151571 37 H 3.827750 4.632088 7.092946 3.849693 5.928580 38 H 5.213111 4.584046 6.351269 0.972456 2.489186 39 H 6.457839 4.491645 4.493392 2.328316 3.849147 40 H 6.948554 2.570483 2.608283 5.836132 5.084403 41 H 8.352196 5.191126 2.597541 4.752722 5.393330 42 H 5.821951 3.149623 5.825195 4.845616 2.128084 43 H 2.452566 6.815098 11.105002 6.151122 6.682487 44 H 8.044090 6.188544 6.756355 4.634254 3.130033 45 H 4.439710 8.714472 12.666757 7.041165 8.080141 46 H 4.897775 7.386165 10.110485 3.881200 5.889410 47 H 6.780734 10.858194 14.517651 8.492898 9.729338 48 H 7.108158 9.844286 12.366005 6.147193 8.023702 6 7 8 9 10 6 N 0.000000 7 N 5.129801 0.000000 8 N 6.979095 2.254852 0.000000 9 N 7.612382 10.695624 12.765227 0.000000 10 C 3.202959 2.981008 4.424000 10.333076 0.000000 11 C 2.491290 4.471487 5.864493 10.045717 1.558402 12 C 3.549762 2.430094 3.603318 10.350747 1.548989 13 C 4.651894 3.361871 4.203079 11.779288 1.536036 14 C 3.034389 5.406961 6.926063 10.127376 2.553754 15 C 1.297330 4.929589 6.487173 8.869376 2.546891 16 C 5.509287 4.204496 4.387972 12.884815 2.574380 17 C 5.475413 3.645479 4.511211 12.166804 2.548321 18 C 1.379249 6.026470 7.801373 6.864872 4.410782 19 C 6.842165 5.098883 4.858598 14.183298 3.864265 20 C 6.814937 4.635707 4.969182 13.523118 3.842575 21 C 6.047934 2.199929 1.323503 12.298038 3.533846 22 C 2.314101 6.502044 7.984018 7.766371 4.791465 23 C 7.380462 5.253570 5.111387 14.448950 4.328487 24 C 2.458086 6.737560 8.667996 5.389379 5.515263 25 C 6.440141 1.321899 1.355336 11.800339 4.085012 26 C 3.735951 7.973061 9.819384 4.831777 6.818198 27 C 2.840965 6.460168 8.564294 4.832479 5.545673 28 C 4.873691 8.819347 10.745446 3.509287 7.911220 29 C 4.223581 7.473535 9.607409 3.509909 6.839725 30 C 5.069438 8.597590 10.649705 2.595193 7.921454 31 C 6.470616 9.728344 11.796101 1.159968 9.242875 32 H 3.327891 4.961265 5.978549 10.939911 2.140846 33 H 2.962028 2.720160 4.199038 9.365012 2.164533 34 H 3.988899 3.304957 3.917118 10.994519 2.197698 35 H 2.807885 5.334176 7.110247 9.346143 2.829650 36 H 4.068378 5.512147 6.830553 11.090794 2.771193 37 H 3.275122 6.411628 7.883624 10.194382 3.500348 38 H 3.768756 1.993186 4.083150 9.650543 1.934901 39 H 5.246341 3.541906 4.828582 11.462968 2.713067 40 H 7.577762 5.921292 5.385466 15.026319 4.725859 41 H 7.554436 5.219728 5.571440 13.929295 4.711314 42 H 6.373573 3.227732 2.152703 12.893960 3.924775 43 H 3.356631 7.350130 8.731316 7.731066 5.807646 44 H 7.161659 2.101098 2.150310 11.999233 4.923989 45 H 4.090996 8.429991 10.129675 5.633763 7.125679 46 H 2.471787 5.645120 7.815797 5.650269 4.742724 47 H 5.836448 9.800438 11.667052 3.491821 8.899247 48 H 4.855993 7.557846 9.746068 3.492574 7.152573 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839509 4.492046 17 C 3.566389 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410187 5.889775 4.293179 2.217647 19 C 4.448055 4.387811 2.448925 4.862404 5.831681 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829584 2.528447 3.456225 6.032827 5.413412 22 C 3.915481 4.550157 6.181600 4.770558 2.436343 23 C 5.075359 5.073685 2.792551 5.194214 6.529096 24 C 4.940782 5.521571 7.020508 5.352439 3.585841 25 C 5.612393 3.475025 4.082592 6.531209 6.171635 26 C 6.159976 6.701181 8.326038 6.588373 4.722531 27 C 5.225219 5.707757 7.007956 5.441400 4.126026 28 C 7.353709 7.814506 9.423600 7.673777 5.972425 29 C 6.586580 6.977936 8.276329 6.709245 5.510735 30 C 7.537883 7.935831 9.402854 7.727182 6.302620 31 C 8.918587 9.259359 10.704536 9.041175 7.719751 32 H 1.093397 2.820923 2.634698 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183617 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071140 35 H 2.167379 4.190731 3.542106 1.090530 2.755187 36 H 2.171114 4.245629 2.704912 1.092567 3.447440 37 H 2.163717 4.705997 4.018386 1.092479 2.726328 38 H 3.224363 2.424007 2.714043 3.780126 3.754700 39 H 3.753458 3.880690 2.130287 3.631857 4.938103 40 H 5.161223 5.067867 3.424289 5.643460 6.474512 41 H 5.624888 5.706665 3.422490 5.391186 7.023710 42 H 4.987568 2.864246 3.752462 6.271980 5.568172 43 H 4.950375 5.420827 7.181149 5.813846 3.495998 44 H 6.467617 4.458131 4.880597 7.254557 7.021236 45 H 6.338679 6.919270 8.607018 6.861761 4.846115 46 H 4.581844 5.060402 6.146640 4.726505 3.725673 47 H 8.289198 8.740405 10.414997 8.629805 6.866145 48 H 7.053628 7.377328 8.512014 7.063640 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796356 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135190 2.424581 0.000000 21 C 3.510818 4.147671 6.837611 4.230604 4.780764 22 C 6.655096 7.280237 1.367515 8.010437 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899972 7.769317 1.475714 9.253531 9.142171 25 C 4.683040 4.173647 7.310920 5.294669 4.836394 26 C 9.123619 9.133868 2.510061 10.488923 10.501123 27 C 8.072776 7.528451 2.483908 9.379328 8.906633 28 C 10.312720 10.122474 3.780504 11.670740 11.502618 29 C 9.391449 8.693898 3.763538 10.679795 10.060447 30 C 10.434100 9.927455 4.269714 11.758901 11.304751 31 C 11.781775 11.146799 5.704916 13.091568 12.513642 32 H 2.751931 3.850036 4.310124 3.981664 4.820206 33 H 4.138132 4.472480 3.618162 5.461287 5.724493 34 H 2.923810 4.160710 4.696606 4.203034 5.158417 35 H 4.565806 3.833887 4.109533 5.587753 4.990372 36 H 3.377850 3.005262 5.356393 4.164652 3.854492 37 H 4.558891 4.630795 4.321856 5.527161 5.584715 38 H 3.997520 2.873333 4.912438 5.045680 4.187602 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411911 4.634014 7.088795 4.058817 5.147558 43 H 7.572315 8.317317 2.212293 8.917379 9.574533 44 H 5.567528 4.712720 8.037158 6.062600 5.266661 45 H 9.261733 9.535064 2.740362 10.627615 10.875139 46 H 7.295589 6.557482 2.672965 8.559996 7.927326 47 H 11.252218 11.157561 4.654904 12.617884 12.535418 48 H 9.716666 8.764535 4.630725 10.951179 10.098792 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793617 8.843795 0.000000 24 C 7.841116 2.537993 9.782999 0.000000 25 C 2.091132 7.715563 5.337634 8.014515 0.000000 26 C 8.966707 3.031832 11.090275 1.400496 9.217613 27 C 7.909646 3.763456 9.720915 1.400251 7.721189 28 C 9.996817 4.411924 12.188684 2.421671 10.036204 29 C 9.057123 4.946486 10.951186 2.421943 8.676036 30 C 10.038523 5.208142 12.127061 2.794186 9.791601 31 C 11.270337 6.619394 13.398725 4.229411 10.871934 32 H 4.832632 4.221260 4.845958 5.693921 5.970424 33 H 3.239209 3.840993 6.110763 4.615197 3.884415 34 H 2.644659 4.517343 5.147157 5.954839 4.136157 35 H 6.343085 4.880194 5.736293 4.917821 6.513313 36 H 6.020109 5.791847 4.338279 6.412952 6.495578 37 H 6.910561 4.657281 5.956010 5.393517 7.551897 38 H 3.705134 5.655954 5.087987 5.587569 3.185212 39 H 4.597548 7.261055 3.369265 7.389151 4.185265 40 H 4.720474 8.515657 2.161347 9.973187 6.024604 41 H 5.585747 9.420155 2.144185 9.811626 5.311002 42 H 1.080328 6.933971 4.875615 8.211483 3.150495 43 H 7.625567 1.079879 9.813993 2.942752 8.520081 44 H 3.135364 8.552932 5.900874 8.604912 1.080400 45 H 9.182656 2.744864 11.344052 2.162148 9.658336 46 H 7.219905 4.025238 8.806455 2.146489 6.912367 47 H 10.897020 5.075218 13.184307 3.404368 10.998765 48 H 9.324414 5.884773 11.092362 3.404938 8.705319 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755550 4.825364 6.829791 6.063754 6.962650 34 H 7.021067 6.359776 8.228106 7.669719 8.514560 35 H 6.211732 4.761085 7.162930 5.941615 7.047799 36 H 7.669639 6.422070 8.738485 7.660662 8.735794 37 H 6.492802 5.654247 7.607132 6.900886 7.786343 38 H 6.947034 5.176110 7.788339 6.252174 7.487605 39 H 8.782179 6.970313 9.663045 8.043107 9.335715 40 H 11.150578 10.206539 12.381123 11.534256 12.557963 41 H 11.193360 9.448706 12.122121 10.523918 11.818887 42 H 9.268752 8.446087 10.381100 9.651224 10.555548 43 H 2.929753 4.299350 4.258229 5.300103 5.283165 44 H 9.811726 8.161072 10.523018 8.996778 10.151547 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276923 3.312132 0.000000 34 H 9.878799 2.593863 1.778320 0.000000 35 H 8.297149 3.058463 4.282392 4.730453 0.000000 36 H 10.023446 2.492837 4.743554 4.531050 1.775913 37 H 9.105259 2.474574 4.897818 4.856647 1.774434 38 H 8.654471 4.034882 2.571809 3.478963 3.480637 39 H 10.486103 4.305558 4.508529 4.617704 3.518800 40 H 13.917336 4.512081 6.141394 4.678339 6.463630 41 H 12.964236 5.796003 6.571737 6.158345 5.545973 42 H 11.835631 4.756165 3.632459 2.540781 6.741891 43 H 6.623134 5.156665 4.671493 5.291627 5.938295 44 H 11.136669 6.907493 4.774630 5.187816 7.120300 45 H 4.583693 6.828597 6.010748 7.074235 6.644175 46 H 4.597578 5.588906 4.280152 5.824738 3.959157 47 H 2.675653 8.947841 7.744580 9.086269 8.163121 48 H 2.675797 8.059326 6.514346 8.172764 6.186808 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815210 0.000000 39 H 3.149871 4.689406 2.394785 0.000000 40 H 4.973085 6.181365 6.023020 4.948314 0.000000 41 H 4.518756 6.285516 4.734765 2.494156 4.297952 42 H 6.246242 7.042840 4.522381 5.255252 4.317001 43 H 6.830494 5.623951 6.644438 8.318929 9.355291 44 H 7.183234 8.308085 3.709125 4.560079 6.823412 45 H 7.949819 6.655647 7.499275 9.293990 11.201520 46 H 5.630129 5.099325 4.217401 5.943334 9.439501 47 H 9.706597 8.493273 8.834684 10.723936 13.291023 48 H 7.930835 7.348422 6.307372 8.008317 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043206 0.000000 43 H 10.463363 7.604937 0.000000 44 H 5.541759 4.166382 9.360432 0.000000 45 H 11.636933 9.362768 2.295600 10.334158 0.000000 46 H 8.425466 7.825587 4.765772 7.322229 4.294798 47 H 13.175193 11.234711 4.715169 11.495802 2.455000 48 H 10.459452 10.012128 6.316034 8.902835 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627303 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 3103.0277482105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856281041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 3.55D-15 for 2418. 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 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1638 850. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000544 -0.000003339 -0.000002213 2 9 0.000000383 -0.000002213 -0.000000361 3 9 -0.000000311 0.000001935 0.000000416 4 8 -0.000000195 0.000001583 0.000000608 5 7 0.000000275 -0.000000999 0.000003228 6 7 0.000000034 -0.000000432 -0.000001633 7 7 0.000000011 0.000000698 0.000003880 8 7 0.000000310 -0.000000800 0.000005432 9 7 -0.000000280 0.000001853 -0.000000523 10 6 0.000000041 0.000000197 0.000000147 11 6 0.000000057 -0.000000432 -0.000001778 12 6 0.000000314 -0.000001371 0.000001512 13 6 -0.000000049 0.000000678 0.000000264 14 6 -0.000000264 0.000001152 -0.000002973 15 6 0.000000155 -0.000001111 -0.000001781 16 6 0.000000010 -0.000000642 -0.000000018 17 6 -0.000000468 0.000002363 0.000000445 18 6 0.000000190 -0.000001452 -0.000001712 19 6 -0.000000009 -0.000000184 -0.000000065 20 6 -0.000000498 0.000002784 0.000000660 21 6 0.000000208 -0.000001425 0.000004072 22 6 0.000000487 -0.000003175 -0.000002073 23 6 -0.000000192 0.000001518 0.000000376 24 6 0.000000101 -0.000000766 -0.000001485 25 6 -0.000000093 0.000000584 0.000005468 26 6 0.000000257 -0.000001642 -0.000001905 27 6 -0.000000155 0.000000813 -0.000000795 28 6 0.000000160 -0.000000978 -0.000001784 29 6 -0.000000160 0.000001531 -0.000000500 30 6 -0.000000085 0.000000601 -0.000000999 31 6 -0.000000413 0.000001306 -0.000000641 32 1 0.000000192 -0.000001377 -0.000002098 33 1 0.000000271 -0.000001411 0.000001571 34 1 0.000000430 -0.000002528 0.000001070 35 1 -0.000000398 0.000002109 -0.000002644 36 1 -0.000000354 0.000001702 -0.000002984 37 1 -0.000000218 0.000000685 -0.000004308 38 1 -0.000000286 0.000001740 0.000001870 39 1 -0.000000537 0.000003326 0.000000766 40 1 0.000000215 -0.000001170 -0.000000217 41 1 -0.000000671 0.000004111 0.000000908 42 1 0.000000550 -0.000002812 0.000003608 43 1 0.000000677 -0.000004247 -0.000002246 44 1 -0.000000139 0.000001552 0.000006382 45 1 0.000000445 -0.000002939 -0.000002489 46 1 -0.000000298 0.000001581 -0.000000446 47 1 0.000000243 -0.000001739 -0.000002033 48 1 -0.000000489 0.000002781 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000070 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= -4.55D-12 DEPred=-5.44D-11 R= 8.36D-02 Trust test= 8.36D-02 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.47834904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Quartic linear search produced a step of -0.49811. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.87506 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-0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-1.759346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702637 2.596027 2 9 0 -3.549742 -0.996928 1.767327 3 9 0 -6.992068 -0.956233 -1.398035 4 8 0 -0.814855 0.235598 -1.266424 5 7 0 -2.117993 2.018920 0.700414 6 7 0 1.555445 -1.053182 0.250008 7 7 0 -1.848163 2.725555 -0.421927 8 7 0 -3.657551 3.572041 0.623985 9 7 0 8.632057 0.992275 -1.669892 10 6 0 -1.513918 -0.222739 -0.135137 11 6 0 -0.878890 -1.581462 0.288214 12 6 0 -1.366037 0.817226 1.003271 13 6 0 -2.998719 -0.432973 -0.467662 14 6 0 -0.818773 -2.562055 -0.887485 15 6 0 0.489168 -1.409256 0.897565 16 6 0 -3.943089 -0.804522 0.487831 17 6 0 -3.470891 -0.248761 -1.767166 18 6 0 2.658563 -0.984799 1.075104 19 6 0 -5.286274 -0.986585 0.208979 20 6 0 -4.810129 -0.420902 -2.100108 21 6 0 -3.202410 2.529633 1.300663 22 6 0 2.416984 -1.301282 2.383376 23 6 0 -5.695603 -0.786901 -1.100034 24 6 0 3.953518 -0.574083 0.498793 25 6 0 -2.798455 3.644447 -0.421790 26 6 0 5.151760 -0.726316 1.207616 27 6 0 3.989665 -0.017017 -0.785370 28 6 0 6.357022 -0.323104 0.655853 29 6 0 5.189568 0.387694 -1.348631 30 6 0 6.378880 0.237072 -0.626872 31 6 0 7.624961 0.654461 -1.203883 32 1 0 -1.530683 -1.998299 1.060827 33 1 0 -0.311720 1.081034 1.105871 34 1 0 -1.733452 0.429164 1.952135 35 1 0 -0.159699 -2.178718 -1.667184 36 1 0 -1.814756 -2.714481 -1.309960 37 1 0 -0.436478 -3.527465 -0.547859 38 1 0 -1.011848 1.182596 -1.366722 39 1 0 -2.757868 0.030842 -2.532847 40 1 0 -5.983277 -1.271816 0.986475 41 1 0 -5.164107 -0.275473 -3.113361 42 1 0 -3.611543 2.120414 2.212944 43 1 0 3.101845 -1.308156 3.218275 44 1 0 -2.866350 4.390510 -1.200279 45 1 0 5.152427 -1.174142 2.195092 46 1 0 3.063245 0.096676 -1.335577 47 1 0 7.280162 -0.445741 1.210613 48 1 0 5.209115 0.820689 -2.342279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754647 4.676621 0.000000 4 O 4.600381 4.266424 6.292515 0.000000 5 N 5.073549 3.504790 6.083719 2.957509 0.000000 6 N 2.560130 5.326195 8.705482 3.094970 4.809867 7 N 5.960939 4.641668 6.400634 2.825029 1.353436 8 N 7.158808 4.711086 5.976022 4.773513 2.188211 9 N 9.348244 12.812792 15.747504 9.485752 11.056035 10 C 3.851193 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108522 6.372228 2.392218 3.829887 12 C 3.662989 2.939984 6.368960 2.406992 1.449562 13 C 5.014522 2.369989 4.133549 2.419561 2.855147 14 C 3.920976 4.117748 6.399133 2.823203 5.019435 15 C 1.745161 4.152023 7.838616 3.014775 4.311444 16 C 5.233947 1.352351 3.588283 3.734315 3.368679 17 C 6.250863 3.613670 3.610466 2.745883 3.614092 18 C 2.534430 6.246789 9.962525 4.363113 5.654927 19 C 6.542101 2.333259 2.343746 4.864580 4.394607 20 C 7.399416 4.108216 2.353794 4.133792 4.587292 21 C 5.942309 3.574220 5.813411 4.189624 1.340555 22 C 1.715644 6.006161 10.146348 5.111538 5.867036 23 C 7.497151 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621476 11.115298 5.148685 6.605116 25 C 7.097840 5.186427 6.301247 4.033401 2.089188 26 C 4.705954 8.723684 12.422353 6.530440 7.787354 27 C 4.968842 8.019922 11.038838 4.835146 6.607274 28 C 6.079921 9.991666 13.521003 7.446013 8.792777 29 C 6.287149 9.380934 12.255645 6.006911 7.762726 30 C 6.759633 10.287492 13.446224 7.222109 8.782569 31 C 8.190716 11.680290 14.706787 8.450435 10.020641 32 H 2.775464 2.361882 6.079361 3.304361 4.075890 33 H 3.335185 3.903875 7.419371 2.568208 2.075247 34 H 3.345031 2.316635 6.387175 3.352672 2.059612 35 H 4.387730 4.968389 6.946091 2.533527 5.201980 36 H 4.787808 3.928086 5.468433 3.115231 5.151567 37 H 3.827754 4.632075 7.092940 3.849694 5.928580 38 H 5.213105 4.584048 6.351268 0.972456 2.489186 39 H 6.457840 4.491645 4.493392 2.328316 3.849139 40 H 6.948563 2.570483 2.608283 5.836132 5.084408 41 H 8.352201 5.191126 2.597541 4.752722 5.393323 42 H 5.821960 3.149637 5.825194 4.845616 2.128084 43 H 2.452566 6.815110 11.105010 6.151117 6.682497 44 H 8.044088 6.188554 6.756354 4.634253 3.130034 45 H 4.439710 8.714479 12.666761 7.041159 8.080143 46 H 4.897775 7.386175 10.110482 3.881203 5.889440 47 H 6.780733 10.858203 14.517651 8.492893 9.729346 48 H 7.108159 9.844297 12.365999 6.147195 8.023730 6 7 8 9 10 6 N 0.000000 7 N 5.129805 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695639 12.765247 0.000000 10 C 3.202961 2.981007 4.424001 10.333080 0.000000 11 C 2.491290 4.471486 5.864495 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350765 1.548989 13 C 4.651894 3.361870 4.203081 11.779289 1.536036 14 C 3.034386 5.406960 6.926063 10.127369 2.553754 15 C 1.297330 4.929588 6.487176 8.869376 2.546890 16 C 5.509289 4.204500 4.387981 12.884819 2.574380 17 C 5.475412 3.645473 4.511206 12.166798 2.548321 18 C 1.379249 6.026475 7.801384 6.864872 4.410784 19 C 6.842166 5.098885 4.858604 14.183300 3.864265 20 C 6.814936 4.635701 4.969177 13.523110 3.842575 21 C 6.047944 2.199929 1.323503 12.298060 3.533847 22 C 2.314101 6.502047 7.984028 7.766371 4.791467 23 C 7.380462 5.253568 5.111387 14.448947 4.328487 24 C 2.458086 6.737569 8.668010 5.389379 5.515267 25 C 6.440145 1.321899 1.355336 11.800355 4.085013 26 C 3.735952 7.973064 9.819392 4.831777 6.818200 27 C 2.840963 6.460188 8.564318 4.832479 5.545679 28 C 4.873692 8.819353 10.745457 3.509287 7.911222 29 C 4.223579 7.473555 9.607434 3.509909 6.839731 30 C 5.069438 8.597604 10.649724 2.595193 7.921458 31 C 6.470616 9.728359 11.796121 1.159968 9.242879 32 H 3.327891 4.961265 5.978552 10.939911 2.140847 33 H 2.962040 2.720161 4.199038 9.365035 2.164534 34 H 3.988913 3.304957 3.917118 10.994542 2.197698 35 H 2.807877 5.334179 7.110250 9.346132 2.829652 36 H 4.068374 5.512142 6.830549 11.090784 2.771190 37 H 3.275122 6.411628 7.883623 10.194378 3.500347 38 H 3.768754 1.993184 4.083150 9.650546 1.934901 39 H 5.246338 3.541896 4.828572 11.462960 2.713067 40 H 7.577764 5.921296 5.385476 15.026323 4.725859 41 H 7.554434 5.219720 5.571430 13.929284 4.711314 42 H 6.373585 3.227732 2.152703 12.893985 3.924777 43 H 3.356631 7.350135 8.731329 7.731068 5.807648 44 H 7.161661 2.101098 2.150310 11.999246 4.923989 45 H 4.090998 8.429988 10.129677 5.633763 7.125679 46 H 2.471784 5.645148 7.815827 5.650268 4.742732 47 H 5.836449 9.800440 11.667059 3.491821 8.899248 48 H 4.855991 7.557873 9.746099 3.492574 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167460 3.088194 1.393861 3.839502 4.492048 17 C 3.566391 3.638964 1.394844 3.627520 4.912189 18 C 3.672707 4.410199 5.889777 4.293175 2.217647 19 C 4.448055 4.387811 2.448925 4.862398 5.831684 20 C 4.744009 4.798509 2.438489 4.688914 6.168098 21 C 4.829586 2.528447 3.456226 6.032828 5.413417 22 C 3.915481 4.550166 6.181603 4.770555 2.436343 23 C 5.075361 5.073683 2.792551 5.194211 6.529098 24 C 4.940782 5.521585 7.020509 5.352435 3.585841 25 C 5.612394 3.475025 4.082593 6.531208 6.171635 26 C 6.159977 6.701191 8.326039 6.588372 4.722532 27 C 5.225218 5.707779 7.007958 5.441389 4.126025 28 C 7.353710 7.814518 9.423601 7.673775 5.972425 29 C 6.586579 6.977958 8.276331 6.709235 5.510734 30 C 7.537883 7.935849 9.402855 7.727175 6.302620 31 C 8.918587 9.259377 10.704537 9.041168 7.719751 32 H 1.093397 2.820921 2.634702 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183620 2.624187 34 H 2.746184 1.089004 2.863494 4.224627 3.071147 35 H 2.167379 4.190735 3.542106 1.090530 2.755184 36 H 2.171114 4.245626 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726330 38 H 3.224362 2.424008 2.714043 3.780127 3.754696 39 H 3.753462 3.880686 2.130287 3.631863 4.938103 40 H 5.161222 5.067868 3.424289 5.643452 6.474515 41 H 5.624892 5.706662 3.422489 5.391189 7.023711 42 H 4.987571 2.864246 3.752464 6.271981 5.568179 43 H 4.950374 5.420836 7.181154 5.813843 3.495998 44 H 6.467617 4.458131 4.880598 7.254556 7.021235 45 H 6.338682 6.919275 8.607020 6.861765 4.846117 46 H 4.581842 5.060429 6.146643 4.726489 3.725671 47 H 8.289199 8.740414 10.414998 8.629805 6.866146 48 H 7.053626 7.377353 8.512015 7.063626 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796356 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510825 4.147666 6.837624 4.230609 4.780759 22 C 6.655103 7.280238 1.367515 8.010444 8.550313 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899977 7.769314 1.475714 9.253535 9.142169 25 C 4.683046 4.173641 7.310926 5.294674 4.836388 26 C 9.123623 9.133865 2.510061 10.488927 10.501121 27 C 8.072781 7.528447 2.483908 9.379330 8.906628 28 C 10.312725 10.122471 3.780505 11.670743 11.502615 29 C 9.391454 8.693894 3.763538 10.679797 10.060441 30 C 10.434105 9.927451 4.269714 11.758903 11.304746 31 C 11.781779 11.146794 5.704916 13.091570 12.513636 32 H 2.751933 3.850043 4.310123 3.981668 4.820214 33 H 4.138133 4.472478 3.618175 5.461287 5.724491 34 H 2.923810 4.160706 4.696623 4.203032 5.158413 35 H 4.565802 3.833891 4.109524 5.587749 4.990374 36 H 3.377839 3.005261 5.356390 4.164642 3.854491 37 H 4.558881 4.630796 4.321856 5.527151 5.584714 38 H 3.997522 2.873331 4.912436 5.045681 4.187601 39 H 3.350683 1.082981 6.586848 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411919 4.634010 7.088811 4.058823 5.147554 43 H 7.572323 8.317319 2.212293 8.917389 9.574537 44 H 5.567534 4.712713 8.037162 6.062606 5.266655 45 H 9.261738 9.535064 2.740362 10.627620 10.875139 46 H 7.295594 6.557478 2.672965 8.559999 7.927320 47 H 11.252223 11.157558 4.654904 12.617888 12.535415 48 H 9.716670 8.764530 4.630725 10.951180 10.098784 21 22 23 24 25 21 C 0.000000 22 C 6.886637 0.000000 23 C 4.793617 8.843800 0.000000 24 C 7.841132 2.537993 9.783000 0.000000 25 C 2.091132 7.715568 5.337634 8.014525 0.000000 26 C 8.966717 3.031831 11.090276 1.400496 9.217616 27 C 7.909671 3.763458 9.720913 1.400251 7.721210 28 C 9.996831 4.411924 12.188684 2.421671 10.036211 29 C 9.057149 4.946488 10.951184 2.421943 8.676057 30 C 10.038543 5.208143 12.127059 2.794186 9.791616 31 C 11.270359 6.619395 13.398722 4.229411 10.871949 32 H 4.832635 4.221260 4.845964 5.693921 5.970425 33 H 3.239209 3.840999 6.110761 4.615215 3.884416 34 H 2.644660 4.517359 5.147154 5.954858 4.136157 35 H 6.343089 4.880187 5.736292 4.917811 6.513316 36 H 6.020106 5.791846 4.338273 6.412946 6.495574 37 H 6.910561 4.657281 5.956004 5.393515 7.551897 38 H 3.705134 5.655950 5.087986 5.587569 3.185212 39 H 4.597540 7.261054 3.369265 7.389146 4.185254 40 H 4.720482 8.515667 2.161347 9.973192 6.024612 41 H 5.585739 9.420156 2.144185 9.811622 5.310992 42 H 1.080328 6.933987 4.875614 8.211502 3.150494 43 H 7.625581 1.079879 9.814000 2.942753 8.520087 44 H 3.135364 8.552935 5.900873 8.604919 1.080400 45 H 9.182661 2.744862 11.344055 2.162148 9.658333 46 H 7.219936 4.025239 8.806453 2.146489 6.912395 47 H 10.897030 5.075217 13.184308 3.404368 10.998768 48 H 9.324445 5.884775 11.092358 3.404938 8.705347 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755561 4.825393 6.829805 6.063783 6.962672 34 H 7.021082 6.359802 8.228124 7.669745 8.514583 35 H 6.211727 4.761068 7.162922 5.941600 7.047787 36 H 7.669638 6.422057 8.738482 7.660649 8.735786 37 H 6.492807 5.654237 7.607134 6.900877 7.786340 38 H 6.947030 5.176116 7.788336 6.252180 7.487607 39 H 8.782174 6.970307 9.663039 8.043100 9.335708 40 H 11.150584 10.206543 12.381129 11.534260 12.557968 41 H 11.193357 9.448698 12.122115 10.523909 11.818879 42 H 9.268767 8.446115 10.381117 9.651253 10.555571 43 H 2.929751 4.299353 4.258229 5.300106 5.283166 44 H 9.811726 8.161090 10.523021 8.996797 10.151558 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276946 3.312128 0.000000 34 H 9.878821 2.593861 1.778320 0.000000 35 H 8.297137 3.058463 4.282398 4.730456 0.000000 36 H 10.023437 2.492839 4.743553 4.531046 1.775913 37 H 9.105255 2.474572 4.897821 4.856647 1.774434 38 H 8.654473 4.034882 2.571811 3.478963 3.480641 39 H 10.486095 4.305566 4.508528 4.617700 3.518808 40 H 13.917340 4.512084 6.141394 4.678337 6.463624 41 H 12.964226 5.796012 6.571735 6.158340 5.545978 42 H 11.835655 4.756169 3.632458 2.540782 6.741895 43 H 6.623136 5.156665 4.671499 5.291644 5.938288 44 H 11.136682 6.907495 4.774631 5.187816 7.120303 45 H 4.583693 6.828598 6.010751 7.074246 6.644173 46 H 4.597578 5.588904 4.280189 5.824766 3.959135 47 H 2.675653 8.947841 7.744590 9.086284 8.163116 48 H 2.675796 8.059324 6.514379 8.172792 6.186789 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815211 0.000000 39 H 3.149876 4.689412 2.394780 0.000000 40 H 4.973074 6.181352 6.023021 4.948314 0.000000 41 H 4.518758 6.285518 4.734762 2.494156 4.297952 42 H 6.246239 7.042840 4.522381 5.255246 4.317010 43 H 6.830493 5.623951 6.644435 8.318928 9.355303 44 H 7.183229 8.308084 3.709124 4.560067 6.823420 45 H 7.949823 6.655657 7.499268 9.293986 11.201527 46 H 5.630111 5.099309 4.217413 5.943328 9.439505 47 H 9.706596 8.493279 8.834679 10.723930 13.291029 48 H 7.930818 7.348409 6.307382 8.008308 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043199 0.000000 43 H 10.463366 7.604956 0.000000 44 H 5.541748 4.166382 9.360436 0.000000 45 H 11.636932 9.362777 2.295594 10.334152 0.000000 46 H 8.425458 7.825619 4.765775 7.322255 4.294798 47 H 13.175188 11.234725 4.715167 11.495801 2.455000 48 H 10.459440 10.012160 6.316037 8.902861 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627302 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 3103.0272355176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9851154290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.22D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1994 882. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000557 -0.000003492 -0.000002250 2 9 0.000000396 -0.000002231 -0.000000375 3 9 -0.000000305 0.000001931 0.000000424 4 8 -0.000000285 0.000001747 0.000000625 5 7 0.000000085 -0.000000831 0.000002954 6 7 0.000000017 -0.000000327 -0.000001530 7 7 0.000000098 0.000000532 0.000004035 8 7 0.000000227 -0.000000705 0.000005627 9 7 -0.000000363 0.000001880 -0.000000474 10 6 -0.000000053 0.000000148 0.000000123 11 6 -0.000000016 -0.000000339 -0.000001733 12 6 0.000000268 -0.000001255 0.000001470 13 6 -0.000000133 0.000000662 0.000000279 14 6 -0.000000228 0.000001099 -0.000002987 15 6 0.000000210 -0.000001343 -0.000001802 16 6 0.000000085 -0.000000434 -0.000000083 17 6 -0.000000357 0.000002263 0.000000565 18 6 0.000000271 -0.000001617 -0.000001739 19 6 0.000000043 -0.000000156 0.000000033 20 6 -0.000000448 0.000002786 0.000000610 21 6 0.000000399 -0.000001642 0.000004180 22 6 0.000000452 -0.000002967 -0.000002055 23 6 -0.000000300 0.000001530 0.000000341 24 6 0.000000107 -0.000000738 -0.000001470 25 6 0.000000049 0.000000410 0.000005315 26 6 0.000000254 -0.000001824 -0.000001981 27 6 -0.000000189 0.000000993 -0.000000739 28 6 0.000000154 -0.000001063 -0.000001623 29 6 -0.000000372 0.000001598 -0.000000549 30 6 -0.000000179 0.000000589 -0.000000939 31 6 -0.000000096 0.000001365 -0.000000779 32 1 0.000000154 -0.000001314 -0.000002146 33 1 0.000000265 -0.000001439 0.000001556 34 1 0.000000454 -0.000002478 0.000001046 35 1 -0.000000432 0.000002120 -0.000002645 36 1 -0.000000347 0.000001675 -0.000002958 37 1 -0.000000182 0.000000685 -0.000004314 38 1 -0.000000242 0.000001739 0.000001832 39 1 -0.000000584 0.000003236 0.000000732 40 1 0.000000181 -0.000001128 -0.000000204 41 1 -0.000000676 0.000004074 0.000000877 42 1 0.000000539 -0.000002763 0.000003632 43 1 0.000000670 -0.000004213 -0.000002240 44 1 -0.000000155 0.000001573 0.000006374 45 1 0.000000475 -0.000003025 -0.000002562 46 1 -0.000000269 0.000001616 -0.000000421 47 1 0.000000280 -0.000001808 -0.000002062 48 1 -0.000000481 0.000002878 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000072 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.55D-11 DEPred=-1.76D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.48743147D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 -0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 -0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00001 -0.00001 -2.84257 D6 -0.75684 0.00000 0.00000 -0.00002 -0.00002 -0.75686 D7 1.35651 0.00000 0.00000 -0.00001 -0.00001 1.35650 D8 3.03735 -0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00001 0.00001 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D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.760831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762549 -1.702664 2.596017 2 9 0 -3.549734 -0.996872 1.767344 3 9 0 -6.992081 -0.956226 -1.397996 4 8 0 -0.814860 0.235574 -1.266452 5 7 0 -2.117970 2.018918 0.700387 6 7 0 1.555440 -1.053190 0.250004 7 7 0 -1.848162 2.725538 -0.421967 8 7 0 -3.657514 3.572054 0.623985 9 7 0 8.632048 0.992327 -1.669854 10 6 0 -1.513915 -0.222749 -0.135154 11 6 0 -0.878894 -1.581475 0.288203 12 6 0 -1.366014 0.817223 1.003243 13 6 0 -2.998721 -0.432976 -0.467663 14 6 0 -0.818779 -2.562072 -0.887493 15 6 0 0.489163 -1.409273 0.897556 16 6 0 -3.943089 -0.804491 0.487846 17 6 0 -3.470899 -0.248796 -1.767169 18 6 0 2.658556 -0.984809 1.075103 19 6 0 -5.286277 -0.986548 0.209007 20 6 0 -4.810141 -0.420933 -2.100098 21 6 0 -3.202365 2.529649 1.300662 22 6 0 2.416976 -1.301300 2.383372 23 6 0 -5.695613 -0.786896 -1.100009 24 6 0 3.953511 -0.574082 0.498798 25 6 0 -2.798444 3.644440 -0.421814 26 6 0 5.151757 -0.726359 1.207605 27 6 0 3.989653 -0.016961 -0.785341 28 6 0 6.357018 -0.323133 0.655851 29 6 0 5.189555 0.387764 -1.348593 30 6 0 6.378871 0.237098 -0.626850 31 6 0 7.624952 0.654501 -1.203852 32 1 0 -1.530691 -1.998304 1.060816 33 1 0 -0.311694 1.081028 1.105827 34 1 0 -1.733418 0.429171 1.952116 35 1 0 -0.159703 -2.178740 -1.667192 36 1 0 -1.814762 -2.714496 -1.309969 37 1 0 -0.436489 -3.527482 -0.547862 38 1 0 -1.011859 1.182569 -1.366762 39 1 0 -2.757879 0.030780 -2.532863 40 1 0 -5.983278 -1.271753 0.986515 41 1 0 -5.164125 -0.275530 -3.113353 42 1 0 -3.611478 2.120443 2.212958 43 1 0 3.101836 -1.308173 3.218272 44 1 0 -2.866353 4.390495 -1.200309 45 1 0 5.152426 -1.174231 2.195061 46 1 0 3.063229 0.096764 -1.335536 47 1 0 7.280161 -0.445804 1.210598 48 1 0 5.209099 0.820801 -2.342223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754633 4.676620 0.000000 4 O 4.600397 4.266424 6.292515 0.000000 5 N 5.073556 3.504758 6.083720 2.957510 0.000000 6 N 2.560131 5.326190 8.705482 3.094976 4.809848 7 N 5.960958 4.641634 6.400619 2.825029 1.353436 8 N 7.158807 4.711048 5.976041 4.773524 2.188210 9 N 9.348242 12.812769 15.747512 9.485751 11.055986 10 C 3.851199 2.891941 5.669484 1.406618 2.467404 11 C 2.834613 3.108538 6.372225 2.392220 3.829886 12 C 3.662996 2.939970 6.368964 2.406991 1.449562 13 C 5.014519 2.369989 4.133549 2.419560 2.855144 14 C 3.920972 4.117782 6.399142 2.823198 5.019435 15 C 1.745161 4.152023 7.838611 3.014785 4.311440 16 C 5.233940 1.352351 3.588283 3.734315 3.368660 17 C 6.250857 3.613671 3.610466 2.745883 3.614108 18 C 2.534430 6.246776 9.962521 4.363122 5.654908 19 C 6.542089 2.333259 2.343746 4.864579 4.394593 20 C 7.399406 4.108216 2.353794 4.133792 4.587306 21 C 5.942303 3.574187 5.813435 4.189634 1.340555 22 C 1.715645 6.006147 10.146337 5.111552 5.867028 23 C 7.497139 3.587561 1.341006 4.989478 4.890148 24 C 3.981740 7.621459 11.115297 5.148690 6.605086 25 C 7.097852 5.186389 6.301241 4.033409 2.089188 26 C 4.705954 8.723671 12.422350 6.530451 7.787345 27 C 4.968840 8.019899 11.038842 4.835141 6.607212 28 C 6.079920 9.991651 13.521003 7.446022 8.792759 29 C 6.287147 9.380909 12.255652 6.006905 7.762661 30 C 6.759632 10.287471 13.446228 7.222110 8.782526 31 C 8.190714 11.680268 14.706794 8.450435 10.020594 32 H 2.775463 2.361903 6.079347 3.304361 4.075890 33 H 3.335207 3.903867 7.419373 2.568205 2.075247 34 H 3.345023 2.316623 6.387183 3.352671 2.059611 35 H 4.387727 4.968417 6.946107 2.533522 5.201978 36 H 4.787804 3.928131 5.468445 3.115222 5.151570 37 H 3.827745 4.632112 7.092945 3.849692 5.928580 38 H 5.213129 4.584037 6.351257 0.972456 2.489190 39 H 6.457836 4.491646 4.493392 2.328316 3.849166 40 H 6.948551 2.570484 2.608282 5.836132 5.084386 41 H 8.352190 5.191126 2.597541 4.752722 5.393344 42 H 5.821941 3.149609 5.825234 4.845626 2.128084 43 H 2.452567 6.815093 11.104997 6.151131 6.682489 44 H 8.044104 6.188514 6.756340 4.634261 3.130033 45 H 4.439710 8.714471 12.666753 7.041174 8.080155 46 H 4.897773 7.386149 10.110487 3.881188 5.889354 47 H 6.780734 10.858190 14.517651 8.492904 9.729339 48 H 7.108157 9.844270 12.366009 6.147184 8.023647 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979085 2.254852 0.000000 9 N 7.612383 10.695608 12.765187 0.000000 10 C 3.202955 2.981004 4.424007 10.333067 0.000000 11 C 2.491290 4.471486 5.864498 10.045718 1.558402 12 C 3.549748 2.430094 3.603318 10.350717 1.548989 13 C 4.651892 3.361858 4.203091 11.779284 1.536036 14 C 3.034393 5.406956 6.926073 10.127387 2.553755 15 C 1.297330 4.929594 6.487171 8.869377 2.546891 16 C 5.509286 4.204473 4.387965 12.884808 2.574381 17 C 5.475411 3.645478 4.511246 12.166806 2.548321 18 C 1.379249 6.026475 7.801361 6.864871 4.410779 19 C 6.842164 5.098858 4.858594 14.183294 3.864265 20 C 6.814936 4.635701 4.969218 13.523123 3.842575 21 C 6.047919 2.199929 1.323503 12.297993 3.533854 22 C 2.314101 6.502058 7.984012 7.766369 4.791466 23 C 7.380461 5.253553 5.111404 14.448952 4.328487 24 C 2.458086 6.737560 8.667976 5.389378 5.515259 25 C 6.440138 1.321899 1.355336 11.800316 4.085014 26 C 3.735949 7.973077 9.819379 4.831778 6.818197 27 C 2.840968 6.460141 8.564250 4.832479 5.545661 28 C 4.873689 8.819358 10.745434 3.509287 7.911217 29 C 4.223583 7.473506 9.607361 3.509909 6.839713 30 C 5.069439 8.597580 10.649673 2.595194 7.921446 31 C 6.470617 9.728332 11.796065 1.159968 9.242867 32 H 3.327891 4.961262 5.978552 10.939912 2.140846 33 H 2.962011 2.720166 4.199034 9.364976 2.164533 34 H 3.988880 3.304957 3.917115 10.994484 2.197698 35 H 2.807885 5.334176 7.110261 9.346151 2.829653 36 H 4.068380 5.512136 6.830565 11.090802 2.771191 37 H 3.275132 6.411625 7.883631 10.194405 3.500348 38 H 3.768763 1.993187 4.083160 9.650544 1.934900 39 H 5.246337 3.541919 4.828629 11.462974 2.713066 40 H 7.577762 5.921262 5.385450 15.026313 4.725860 41 H 7.554434 5.219729 5.571487 13.929304 4.711314 42 H 6.373553 3.227732 2.152702 12.893905 3.924786 43 H 3.356631 7.350146 8.731309 7.731062 5.807648 44 H 7.161660 2.101098 2.150310 11.999218 4.923989 45 H 4.090991 8.430022 10.129686 5.633764 7.125681 46 H 2.471793 5.645071 7.815737 5.650269 4.742706 47 H 5.836445 9.800458 11.667049 3.491821 8.899247 48 H 4.855997 7.557800 9.746005 3.492574 7.152558 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910753 3.075948 0.000000 15 C 1.507497 2.900024 3.870700 2.495207 0.000000 16 C 3.167467 3.088188 1.393862 3.839526 4.492046 17 C 3.566381 3.638973 1.394844 3.627509 4.912185 18 C 3.672707 4.410175 5.889773 4.293180 2.217647 19 C 4.448059 4.387808 2.448925 4.862420 5.831681 20 C 4.744000 4.798518 2.438489 4.688908 6.168093 21 C 4.829589 2.528447 3.456240 6.032838 5.413408 22 C 3.915481 4.550155 6.181599 4.770557 2.436343 23 C 5.075358 5.073686 2.792551 5.194220 6.529094 24 C 4.940782 5.521552 7.020505 5.352444 3.585841 25 C 5.612395 3.475025 4.082590 6.531212 6.171638 26 C 6.159974 6.701175 8.326037 6.588367 4.722529 27 C 5.225222 5.707720 7.007950 5.441419 4.126027 28 C 7.353707 7.814494 9.423598 7.673775 5.972423 29 C 6.586583 6.977898 8.276323 6.709264 5.510736 30 C 7.537884 7.935805 9.402850 7.727190 6.302620 31 C 8.918588 9.259332 10.704533 9.041185 7.719752 32 H 1.093397 2.820927 2.634694 2.149549 2.110313 33 H 2.842384 1.091654 3.462398 4.183616 2.624185 34 H 2.746181 1.089004 2.863498 4.224627 3.071129 35 H 2.167379 4.190729 3.542116 1.090530 2.755185 36 H 2.171114 4.245629 2.704916 1.092567 3.447441 37 H 2.163717 4.705997 4.018387 1.092479 2.726330 38 H 3.224364 2.424011 2.714035 3.780121 3.754710 39 H 3.753446 3.880699 2.130287 3.631836 4.938098 40 H 5.161230 5.067862 3.424289 5.643481 6.474513 41 H 5.624880 5.706673 3.422490 5.391174 7.023705 42 H 4.987574 2.864245 3.752486 6.271995 5.568163 43 H 4.950375 5.420825 7.181148 5.813845 3.495998 44 H 6.467618 4.458131 4.880591 7.254558 7.021242 45 H 6.338673 6.919276 8.607018 6.861744 4.846110 46 H 4.581850 5.060351 6.146631 4.726536 3.725677 47 H 8.289195 8.740400 10.414997 8.629798 6.866143 48 H 7.053632 7.377281 8.512007 7.063667 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630165 6.796355 0.000000 19 C 1.383853 2.783011 7.991901 0.000000 20 C 2.756148 1.390698 8.135188 2.424581 0.000000 21 C 3.510817 4.147705 6.837593 4.230608 4.780800 22 C 6.655093 7.280235 1.367515 8.010432 8.550308 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899968 7.769317 1.475714 9.253528 9.142172 25 C 4.683021 4.173662 7.310920 5.294648 4.836406 26 C 9.123616 9.133868 2.510061 10.488920 10.501123 27 C 8.072769 7.528451 2.483908 9.379323 8.906635 28 C 10.312717 10.122475 3.780504 11.670737 11.502620 29 C 9.391441 8.693899 3.763538 10.679789 10.060451 30 C 10.434094 9.927457 4.269713 11.758897 11.304754 31 C 11.781769 11.146802 5.704916 13.091564 12.513647 32 H 2.751935 3.850025 4.310123 3.981665 4.820194 33 H 4.138129 4.472484 3.618150 5.461285 5.724497 34 H 2.923808 4.160716 4.696586 4.203034 5.158424 35 H 4.565825 3.833889 4.109530 5.587773 4.990378 36 H 3.377873 3.005245 5.356394 4.164673 3.854482 37 H 4.558905 4.630782 4.321863 5.527173 5.584704 38 H 3.997510 2.873327 4.912451 5.045668 4.187594 39 H 3.350683 1.082981 6.586850 3.865955 2.145486 40 H 2.151598 3.865393 8.647050 1.082437 3.409887 41 H 3.839188 2.163316 8.901717 3.399786 1.083112 42 H 3.411923 4.634055 7.088768 4.058838 5.147605 43 H 7.572311 8.317316 2.212292 8.917374 9.574531 44 H 5.567505 4.712730 8.037165 6.062574 5.266667 45 H 9.261732 9.535064 2.740361 10.627613 10.875136 46 H 7.295579 6.557481 2.672965 8.559990 7.927328 47 H 11.252216 11.157563 4.654903 12.617882 12.535419 48 H 9.716656 8.764536 4.630725 10.951174 10.098797 21 22 23 24 25 21 C 0.000000 22 C 6.886612 0.000000 23 C 4.793640 8.843791 0.000000 24 C 7.841090 2.537992 9.782998 0.000000 25 C 2.091132 7.715570 5.337628 8.014509 0.000000 26 C 8.966694 3.031833 11.090274 1.400496 9.217624 27 C 7.909598 3.763453 9.720915 1.400251 7.721157 28 C 9.996797 4.411924 12.188684 2.421671 10.036209 29 C 9.057071 4.946484 10.951187 2.421943 8.676001 30 C 10.038485 5.208140 12.127061 2.794186 9.791585 31 C 11.270296 6.619392 13.398726 4.229411 10.871914 32 H 4.832637 4.221260 4.845952 5.693921 5.970423 33 H 3.239204 3.840996 6.110764 4.615175 3.884417 34 H 2.644657 4.517331 5.147161 5.954813 4.136155 35 H 6.343097 4.880189 5.736308 4.917821 6.513321 36 H 6.020124 5.791847 4.338286 6.412954 6.495577 37 H 6.910568 4.657282 5.956010 5.393530 7.551900 38 H 3.705144 5.655972 5.087976 5.587579 3.185219 39 H 4.597589 7.261055 3.369265 7.389152 4.185297 40 H 4.720469 8.515652 2.161347 9.973183 6.024576 41 H 5.585791 9.420152 2.144185 9.811628 5.311025 42 H 1.080328 6.933947 4.875653 8.211447 3.150494 43 H 7.625553 1.079879 9.813989 2.942750 8.520089 44 H 3.135364 8.552945 5.900861 8.604913 1.080400 45 H 9.182658 2.744868 11.344050 2.162148 9.658363 46 H 7.219843 4.025234 8.806454 2.146490 6.912316 47 H 10.897008 5.075219 13.184307 3.404368 10.998780 48 H 9.324350 5.884770 11.092364 3.404938 8.705266 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148838 8.073794 7.527302 8.390853 33 H 5.755545 4.825316 6.829778 6.063706 6.962618 34 H 7.021052 6.359736 8.228087 7.669677 8.514528 35 H 6.211721 4.761103 7.162922 5.941633 7.047804 36 H 7.669632 6.422084 8.738481 7.660677 8.735800 37 H 6.492800 5.654280 7.607136 6.900919 7.786362 38 H 6.947052 5.176103 7.788354 6.252166 7.487609 39 H 8.782180 6.970315 9.663048 8.043111 9.335719 40 H 11.150575 10.206533 12.381119 11.534250 12.557958 41 H 11.193361 9.448711 12.122124 10.523926 11.818893 42 H 9.268727 8.446033 10.381067 9.651166 10.555500 43 H 2.929755 4.299344 4.258229 5.300097 5.283161 44 H 9.811745 8.161047 10.523032 8.996750 10.151539 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276889 3.312140 0.000000 34 H 9.878765 2.593867 1.778320 0.000000 35 H 8.297156 3.058463 4.282386 4.730451 0.000000 36 H 10.023453 2.492839 4.743552 4.531054 1.775913 37 H 9.105281 2.474573 4.897819 4.856646 1.774434 38 H 8.654474 4.034882 2.571816 3.478966 3.480636 39 H 10.486109 4.305543 4.508537 4.617712 3.518790 40 H 13.917330 4.512087 6.141391 4.678337 6.463653 41 H 12.964245 5.795988 6.571743 6.158354 5.545974 42 H 11.835580 4.756174 3.632451 2.540778 6.741906 43 H 6.623130 5.156666 4.671498 5.291616 5.938290 44 H 11.136658 6.907492 4.774633 5.187815 7.120308 45 H 4.583694 6.828592 6.010760 7.074233 6.644152 46 H 4.597579 5.588910 4.280086 5.824686 3.959193 47 H 2.675652 8.947838 7.744576 9.086256 8.163107 48 H 2.675797 8.059330 6.514286 8.172715 6.186837 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979321 4.815208 0.000000 39 H 3.149838 4.689382 2.394785 0.000000 40 H 4.973114 6.181383 6.023007 4.948314 0.000000 41 H 4.518737 6.285498 4.734759 2.494156 4.297952 42 H 6.246266 7.042851 4.522391 5.255296 4.317012 43 H 6.830494 5.623953 6.644458 8.318930 9.355285 44 H 7.183229 8.308086 3.709130 4.560108 6.823378 45 H 7.949803 6.655628 7.499300 9.293989 11.201517 46 H 5.630154 5.099374 4.217380 5.943336 9.439494 47 H 9.706588 8.493269 8.834704 10.723939 13.291020 48 H 7.930858 7.348467 6.307355 8.008322 11.862908 41 42 43 44 45 41 H 0.000000 42 H 6.043259 0.000000 43 H 10.463361 7.604910 0.000000 44 H 5.541776 4.166382 9.360447 0.000000 45 H 11.636930 9.362757 2.295609 10.334193 0.000000 46 H 8.425472 7.825523 4.765764 7.322183 4.294798 47 H 13.175196 11.234686 4.715171 11.495826 2.455001 48 H 10.459463 10.012059 6.316027 8.902787 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627304 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 3103.0280866262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9859665274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2509 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000598 -0.000003397 -0.000002218 2 9 0.000000370 -0.000002162 -0.000000434 3 9 -0.000000497 0.000001954 0.000000359 4 8 -0.000000271 0.000001676 0.000000434 5 7 0.000000456 -0.000000664 0.000003496 6 7 -0.000000016 -0.000000438 -0.000001675 7 7 -0.000000155 0.000000526 0.000004153 8 7 0.000000146 -0.000000412 0.000005424 9 7 -0.000000199 0.000001846 -0.000000534 10 6 -0.000000091 0.000000190 0.000000304 11 6 0.000000076 -0.000000331 -0.000001764 12 6 0.000000150 -0.000001363 0.000001418 13 6 -0.000000099 0.000000511 0.000000473 14 6 -0.000000264 0.000001199 -0.000002860 15 6 0.000000131 -0.000001114 -0.000001822 16 6 0.000000292 -0.000000658 -0.000000197 17 6 -0.000000450 0.000002304 0.000000446 18 6 0.000000365 -0.000001373 -0.000001634 19 6 -0.000000217 -0.000000184 -0.000000174 20 6 -0.000000458 0.000002816 0.000000588 21 6 0.000000381 -0.000001984 0.000003813 22 6 0.000000432 -0.000003204 -0.000002147 23 6 -0.000000012 0.000001461 0.000000577 24 6 0.000000001 -0.000000804 -0.000001588 25 6 0.000000014 0.000000579 0.000005276 26 6 0.000000165 -0.000001645 -0.000001942 27 6 -0.000000165 0.000000707 -0.000000543 28 6 0.000000248 -0.000000959 -0.000001937 29 6 -0.000000054 0.000001619 -0.000000549 30 6 -0.000000059 0.000000503 -0.000000864 31 6 -0.000000532 0.000001390 -0.000000656 32 1 0.000000177 -0.000001402 -0.000002117 33 1 0.000000244 -0.000001471 0.000001483 34 1 0.000000511 -0.000002481 0.000001094 35 1 -0.000000419 0.000002102 -0.000002652 36 1 -0.000000382 0.000001693 -0.000002986 37 1 -0.000000193 0.000000665 -0.000004302 38 1 -0.000000156 0.000001713 0.000001871 39 1 -0.000000535 0.000003368 0.000000806 40 1 0.000000240 -0.000001155 -0.000000203 41 1 -0.000000672 0.000004110 0.000000920 42 1 0.000000554 -0.000002797 0.000003658 43 1 0.000000645 -0.000004268 -0.000002228 44 1 -0.000000163 0.000001611 0.000006372 45 1 0.000000455 -0.000002947 -0.000002501 46 1 -0.000000324 0.000001624 -0.000000451 47 1 0.000000210 -0.000001749 -0.000002063 48 1 -0.000000478 0.000002794 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000064 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= 6.50D-11 DEPred=-4.76D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.50549163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826007D-03 Quartic linear search produced a step of -0.83359. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.863253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702652 2.596023 2 9 0 -3.549738 -0.996924 1.767332 3 9 0 -6.992074 -0.956226 -1.398018 4 8 0 -0.814857 0.235590 -1.266430 5 7 0 -2.117982 2.018920 0.700405 6 7 0 1.555443 -1.053184 0.250008 7 7 0 -1.848148 2.725553 -0.421936 8 7 0 -3.657542 3.572040 0.623967 9 7 0 8.632052 0.992296 -1.669880 10 6 0 -1.513918 -0.222743 -0.135140 11 6 0 -0.878892 -1.581467 0.288213 12 6 0 -1.366031 0.817224 1.003265 13 6 0 -2.998721 -0.432975 -0.467660 14 6 0 -0.818776 -2.562061 -0.887485 15 6 0 0.489167 -1.409263 0.897563 16 6 0 -3.943088 -0.804520 0.487836 17 6 0 -3.470896 -0.248763 -1.767163 18 6 0 2.658561 -0.984804 1.075104 19 6 0 -5.286275 -0.986579 0.208990 20 6 0 -4.810136 -0.420901 -2.100100 21 6 0 -3.202403 2.529634 1.300648 22 6 0 2.416983 -1.301295 2.383374 23 6 0 -5.695608 -0.786896 -1.100022 24 6 0 3.953516 -0.574084 0.498794 25 6 0 -2.798441 3.644444 -0.421806 26 6 0 5.151759 -0.726324 1.207614 27 6 0 3.989661 -0.017004 -0.785362 28 6 0 6.357020 -0.323107 0.655853 29 6 0 5.189563 0.387714 -1.348621 30 6 0 6.378876 0.237083 -0.626866 31 6 0 7.624957 0.654478 -1.203874 32 1 0 -1.530685 -1.998301 1.060827 33 1 0 -0.311712 1.081029 1.105862 34 1 0 -1.733445 0.429167 1.952131 35 1 0 -0.159705 -2.178724 -1.667187 36 1 0 -1.814761 -2.714489 -1.309958 37 1 0 -0.436480 -3.527470 -0.547859 38 1 0 -1.011842 1.182589 -1.366726 39 1 0 -2.757876 0.030838 -2.532847 40 1 0 -5.983275 -1.271808 0.986489 41 1 0 -5.164118 -0.275472 -3.113352 42 1 0 -3.611539 2.120416 2.212929 43 1 0 3.101845 -1.308171 3.218272 44 1 0 -2.866334 4.390505 -1.200297 45 1 0 5.152428 -1.174162 2.195085 46 1 0 3.063240 0.096696 -1.335567 47 1 0 7.280161 -0.445751 1.210610 48 1 0 5.209109 0.820720 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600387 4.266424 6.292516 0.000000 5 N 5.073557 3.504793 6.083720 2.957507 0.000000 6 N 2.560131 5.326190 8.705483 3.094970 4.809858 7 N 5.960945 4.641674 6.400641 2.825027 1.353436 8 N 7.158817 4.711087 5.976012 4.773506 2.188211 9 N 9.348243 12.812784 15.747507 9.485751 11.056014 10 C 3.851197 2.891940 5.669485 1.406618 2.467404 11 C 2.834612 3.108521 6.372229 2.392218 3.829887 12 C 3.662996 2.939984 6.368960 2.406991 1.449562 13 C 5.014523 2.369989 4.133549 2.419561 2.855147 14 C 3.920973 4.117749 6.399137 2.823201 5.019435 15 C 1.745161 4.152020 7.838616 3.014777 4.311442 16 C 5.233946 1.352351 3.588283 3.734315 3.368681 17 C 6.250865 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246783 9.962525 4.363115 5.654921 19 C 6.542098 2.333259 2.343746 4.864580 4.394610 20 C 7.399416 4.108216 2.353794 4.133792 4.587292 21 C 5.942318 3.574219 5.813401 4.189619 1.340555 22 C 1.715644 6.006155 10.146347 5.111543 5.867037 23 C 7.497149 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621469 11.115299 5.148685 6.605104 25 C 7.097847 5.186431 6.301247 4.033396 2.089188 26 C 4.705953 8.723678 12.422353 6.530442 7.787347 27 C 4.968841 8.019914 11.038840 4.835144 6.607253 28 C 6.079920 9.991660 13.521004 7.446014 8.792766 29 C 6.287148 9.380925 12.255647 6.006908 7.762703 30 C 6.759633 10.287484 13.446225 7.222108 8.782551 31 C 8.190715 11.680282 14.706789 8.450434 10.020621 32 H 2.775462 2.361881 6.079360 3.304361 4.075892 33 H 3.335194 3.903875 7.419371 2.568207 2.075246 34 H 3.345037 2.316636 6.387174 3.352672 2.059613 35 H 4.387729 4.968389 6.946094 2.533523 5.201976 36 H 4.787804 3.928089 5.468438 3.115231 5.151569 37 H 3.827747 4.632077 7.092946 3.849692 5.928580 38 H 5.213108 4.584050 6.351274 0.972456 2.489182 39 H 6.457844 4.491645 4.493391 2.328317 3.849137 40 H 6.948559 2.570483 2.608283 5.836132 5.084410 41 H 8.352202 5.191126 2.597541 4.752723 5.393322 42 H 5.821969 3.149633 5.825177 4.845610 2.128084 43 H 2.452566 6.815105 11.105008 6.151122 6.682499 44 H 8.044095 6.188558 6.756357 4.634248 3.130034 45 H 4.439710 8.714474 12.666760 7.041162 8.080142 46 H 4.897775 7.386166 10.110484 3.881199 5.889413 47 H 6.780733 10.858197 14.517652 8.492895 9.729338 48 H 7.108158 9.844287 12.366002 6.147191 8.023701 6 7 8 9 10 6 N 0.000000 7 N 5.129795 0.000000 8 N 6.979094 2.254852 0.000000 9 N 7.612382 10.695613 12.765224 0.000000 10 C 3.202959 2.981008 4.423996 10.333076 0.000000 11 C 2.491290 4.471486 5.864491 10.045718 1.558402 12 C 3.549765 2.430094 3.603318 10.350750 1.548989 13 C 4.651893 3.361875 4.203074 11.779288 1.536036 14 C 3.034389 5.406959 6.926057 10.127377 2.553754 15 C 1.297330 4.929586 6.487173 8.869376 2.546891 16 C 5.509287 4.204506 4.387977 12.884815 2.574380 17 C 5.475414 3.645476 4.511193 12.166801 2.548321 18 C 1.379249 6.026467 7.801379 6.864872 4.410783 19 C 6.842165 5.098893 4.858599 14.183298 3.864265 20 C 6.814938 4.635706 4.969163 13.523115 3.842576 21 C 6.047935 2.199929 1.323503 12.298040 3.533842 22 C 2.314101 6.502047 7.984031 7.766371 4.791468 23 C 7.380462 5.253575 5.111377 14.448948 4.328487 24 C 2.458086 6.737555 8.667999 5.389379 5.515265 25 C 6.440135 1.321899 1.355336 11.800328 4.085010 26 C 3.735952 7.973054 9.819387 4.831777 6.818199 27 C 2.840964 6.460163 8.564295 4.832480 5.545674 28 C 4.873691 8.819339 10.745447 3.509287 7.911220 29 C 4.223580 7.473527 9.607408 3.509909 6.839726 30 C 5.069438 8.597582 10.649705 2.595193 7.921454 31 C 6.470616 9.728334 11.796098 1.159968 9.242875 32 H 3.327891 4.961267 5.978551 10.939911 2.140847 33 H 2.962029 2.720158 4.199040 9.365017 2.164533 34 H 3.988906 3.304957 3.917119 10.994527 2.197698 35 H 2.807883 5.334175 7.110241 9.346142 2.829651 36 H 4.068378 5.512146 6.830545 11.090794 2.771191 37 H 3.275124 6.411627 7.883619 10.194386 3.500347 38 H 3.768748 1.993182 4.083143 9.650534 1.934901 39 H 5.246342 3.541897 4.828559 11.462965 2.713067 40 H 7.577762 5.921303 5.385473 15.026319 4.725859 41 H 7.554437 5.219724 5.571415 13.929291 4.711315 42 H 6.373578 3.227732 2.152703 12.893967 3.924772 43 H 3.356631 7.350135 8.731334 7.731066 5.807650 44 H 7.161651 2.101098 2.150310 11.999217 4.923987 45 H 4.090998 8.429984 10.129679 5.633763 7.125679 46 H 2.471785 5.645117 7.815798 5.650269 4.742725 47 H 5.836448 9.800429 11.667053 3.491821 8.899247 48 H 4.855992 7.557838 9.746065 3.492575 7.152573 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900030 3.870702 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839504 4.492046 17 C 3.566392 3.638963 1.394844 3.627523 4.912191 18 C 3.672707 4.410194 5.889777 4.293177 2.217647 19 C 4.448055 4.387812 2.448925 4.862401 5.831682 20 C 4.744010 4.798508 2.438489 4.688918 6.168099 21 C 4.829583 2.528447 3.456219 6.032823 5.413415 22 C 3.915480 4.550167 6.181603 4.770555 2.436343 23 C 5.075361 5.073683 2.792551 5.194215 6.529098 24 C 4.940782 5.521576 7.020508 5.352438 3.585841 25 C 5.612391 3.475025 4.082592 6.531205 6.171632 26 C 6.159977 6.701186 8.326039 6.588373 4.722532 27 C 5.225219 5.707763 7.007956 5.441398 4.126025 28 C 7.353710 7.814510 9.423600 7.673778 5.972425 29 C 6.586580 6.977940 8.276328 6.709244 5.510734 30 C 7.537884 7.935835 9.402853 7.727182 6.302620 31 C 8.918588 9.259363 10.704536 9.041175 7.719751 32 H 1.093397 2.820923 2.634701 2.149549 2.110313 33 H 2.842380 1.091653 3.462397 4.183617 2.624185 34 H 2.746185 1.089004 2.863494 4.224628 3.071146 35 H 2.167379 4.190732 3.542106 1.090530 2.755185 36 H 2.171114 4.245627 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224361 2.424005 2.714047 3.780126 3.754694 39 H 3.753463 3.880686 2.130288 3.631866 4.938106 40 H 5.161222 5.067868 3.424289 5.643455 6.474512 41 H 5.624893 5.706661 3.422490 5.391193 7.023713 42 H 4.987568 2.864246 3.752453 6.271976 5.568178 43 H 4.950374 5.420838 7.181154 5.813842 3.495998 44 H 6.467614 4.458131 4.880598 7.254552 7.021232 45 H 6.338681 6.919274 8.607020 6.861762 4.846116 46 H 4.581844 5.060408 6.146639 4.726501 3.725672 47 H 8.289198 8.740408 10.414997 8.629807 6.866146 48 H 7.053627 7.377332 8.512012 7.063638 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796358 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510820 4.147654 6.837620 4.230602 4.780747 22 C 6.655100 7.280240 1.367515 8.010441 8.550314 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899973 7.769317 1.475714 9.253533 9.142172 25 C 4.683048 4.173636 7.310920 5.294676 4.836384 26 C 9.123620 9.133868 2.510061 10.488924 10.501124 27 C 8.072777 7.528450 2.483908 9.379328 8.906632 28 C 10.312721 10.122473 3.780504 11.670741 11.502617 29 C 9.391449 8.693896 3.763538 10.679794 10.060445 30 C 10.434101 9.927454 4.269714 11.758901 11.304749 31 C 11.781775 11.146797 5.704916 13.091568 12.513640 32 H 2.751931 3.850043 4.310123 3.981666 4.820213 33 H 4.138133 4.472478 3.618167 5.461287 5.724491 34 H 2.923810 4.160705 4.696617 4.203032 5.158412 35 H 4.565802 3.833893 4.109529 5.587751 4.990377 36 H 3.377843 3.005266 5.356392 4.164646 3.854496 37 H 4.558884 4.630800 4.321856 5.527156 5.584719 38 H 3.997525 2.873337 4.912432 5.045686 4.187607 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411908 4.633996 7.088808 4.058809 5.147537 43 H 7.572320 8.317321 2.212293 8.917385 9.574538 44 H 5.567538 4.712710 8.037155 6.062610 5.266653 45 H 9.261736 9.535066 2.740362 10.627618 10.875141 46 H 7.295589 6.557480 2.672965 8.559996 7.927323 47 H 11.252220 11.157561 4.654904 12.617886 12.535418 48 H 9.716665 8.764532 4.630725 10.951178 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886640 0.000000 23 C 4.793606 8.843799 0.000000 24 C 7.841122 2.537993 9.783000 0.000000 25 C 2.091132 7.715569 5.337633 8.014512 0.000000 26 C 8.966713 3.031832 11.090276 1.400496 9.217608 27 C 7.909651 3.763457 9.720914 1.400251 7.721185 28 C 9.996822 4.411924 12.188685 2.421671 10.036198 29 C 9.057126 4.946487 10.951185 2.421943 8.676029 30 C 10.038526 5.208142 12.127060 2.794186 9.791594 31 C 11.270339 6.619394 13.398723 4.229411 10.871924 32 H 4.832634 4.221259 4.845963 5.693920 5.970425 33 H 3.239211 3.841000 6.110761 4.615203 3.884416 34 H 2.644660 4.517358 5.147153 5.954849 4.136158 35 H 6.343082 4.880189 5.736295 4.917817 6.513308 36 H 6.020102 5.791845 4.338278 6.412950 6.495572 37 H 6.910558 4.657278 5.956010 5.393518 7.551893 38 H 3.705128 5.655950 5.087992 5.587562 3.185206 39 H 4.597528 7.261058 3.369265 7.389151 4.185246 40 H 4.720477 8.515662 2.161347 9.973188 6.024616 41 H 5.585726 9.420159 2.144185 9.811626 5.310987 42 H 1.080328 6.933991 4.875598 8.211494 3.150495 43 H 7.625587 1.079879 9.813999 2.942752 8.520090 44 H 3.135364 8.552936 5.900875 8.604906 1.080400 45 H 9.182664 2.744863 11.344055 2.162148 9.658333 46 H 7.219909 4.025238 8.806454 2.146489 6.912364 47 H 10.897026 5.075217 13.184308 3.404368 10.998759 48 H 9.324415 5.884774 11.092359 3.404938 8.705310 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755554 4.825372 6.829795 6.063761 6.962655 34 H 7.021076 6.359786 8.228116 7.669728 8.514569 35 H 6.211730 4.761080 7.162928 5.941612 7.047797 36 H 7.669639 6.422066 8.738485 7.660660 8.735793 37 H 6.492805 5.654247 7.607136 6.900887 7.786346 38 H 6.947025 5.176103 7.788330 6.252166 7.487596 39 H 8.782179 6.970311 9.663044 8.043105 9.335713 40 H 11.150580 10.206539 12.381125 11.534256 12.557964 41 H 11.193361 9.448703 12.122120 10.523915 11.818885 42 H 9.268764 8.446097 10.381111 9.651232 10.555557 43 H 2.929751 4.299351 4.258229 5.300104 5.283165 44 H 9.811717 8.161064 10.523008 8.996766 10.151534 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276928 3.312129 0.000000 34 H 9.878807 2.593865 1.778320 0.000000 35 H 8.297147 3.058463 4.282393 4.730456 0.000000 36 H 10.023445 2.492838 4.743553 4.531049 1.775913 37 H 9.105263 2.474573 4.897818 4.856649 1.774434 38 H 8.654462 4.034882 2.571806 3.478961 3.480638 39 H 10.486101 4.305566 4.508527 4.617700 3.518810 40 H 13.917336 4.512082 6.141394 4.678337 6.463626 41 H 12.964233 5.796011 6.571735 6.158339 5.545981 42 H 11.835639 4.756167 3.632462 2.540783 6.741888 43 H 6.623134 5.156664 4.671502 5.291643 5.938289 44 H 11.136655 6.907495 4.774630 5.187816 7.120295 45 H 4.583693 6.828597 6.010750 7.074245 6.644173 46 H 4.597578 5.588905 4.280162 5.824747 3.959152 47 H 2.675653 8.947841 7.744583 9.086277 8.163119 48 H 2.675797 8.059325 6.514353 8.172772 6.186805 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815210 0.000000 39 H 3.149880 4.689415 2.394786 0.000000 40 H 4.973078 6.181357 6.023025 4.948314 0.000000 41 H 4.518763 6.285523 4.734769 2.494155 4.297952 42 H 6.246234 7.042838 4.522375 5.255232 4.316998 43 H 6.830491 5.623947 6.644435 8.318933 9.355298 44 H 7.183228 8.308080 3.709119 4.560060 6.823426 45 H 7.949820 6.655651 7.499266 9.293991 11.201523 46 H 5.630125 5.099324 4.217396 5.943333 9.439501 47 H 9.706598 8.493277 8.834674 10.723935 13.291025 48 H 7.930832 7.348423 6.307365 8.008313 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043182 0.000000 43 H 10.463368 7.604963 0.000000 44 H 5.541745 4.166382 9.360439 0.000000 45 H 11.636935 9.362781 2.295596 10.334151 0.000000 46 H 8.425463 7.825595 4.765773 7.322222 4.294798 47 H 13.175193 11.234723 4.715168 11.495791 2.455000 48 H 10.459447 10.012134 6.316035 8.902821 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0276562747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9855361678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2284 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000514 -0.000003351 -0.000002278 2 9 0.000000388 -0.000002257 -0.000000434 3 9 -0.000000287 0.000001920 0.000000423 4 8 -0.000000254 0.000001638 0.000000581 5 7 0.000000045 -0.000000993 0.000003119 6 7 0.000000091 -0.000000473 -0.000001568 7 7 0.000000013 0.000000544 0.000003746 8 7 0.000000279 -0.000000888 0.000005489 9 7 -0.000000244 0.000001879 -0.000000559 10 6 0.000000100 0.000000144 0.000000066 11 6 0.000000030 -0.000000384 -0.000001713 12 6 0.000000395 -0.000001326 0.000001546 13 6 -0.000000065 0.000000781 0.000000224 14 6 -0.000000203 0.000001095 -0.000002994 15 6 0.000000112 -0.000001343 -0.000001731 16 6 -0.000000009 -0.000000460 0.000000115 17 6 -0.000000382 0.000002208 0.000000487 18 6 0.000000260 -0.000001499 -0.000001730 19 6 0.000000069 -0.000000199 0.000000012 20 6 -0.000000497 0.000002778 0.000000653 21 6 0.000000300 -0.000001318 0.000004196 22 6 0.000000455 -0.000003001 -0.000002050 23 6 -0.000000268 0.000001531 0.000000281 24 6 0.000000094 -0.000000732 -0.000001443 25 6 -0.000000024 0.000000621 0.000005602 26 6 0.000000277 -0.000001782 -0.000001982 27 6 -0.000000151 0.000001004 -0.000000764 28 6 0.000000137 -0.000000959 -0.000001698 29 6 -0.000000173 0.000001476 -0.000000524 30 6 -0.000000075 0.000000642 -0.000001090 31 6 -0.000000471 0.000001247 -0.000000574 32 1 0.000000116 -0.000001321 -0.000002153 33 1 0.000000282 -0.000001400 0.000001605 34 1 0.000000415 -0.000002526 0.000001038 35 1 -0.000000428 0.000002118 -0.000002633 36 1 -0.000000370 0.000001692 -0.000002972 37 1 -0.000000205 0.000000689 -0.000004309 38 1 -0.000000346 0.000001752 0.000001782 39 1 -0.000000507 0.000003333 0.000000772 40 1 0.000000191 -0.000001162 -0.000000216 41 1 -0.000000675 0.000004098 0.000000904 42 1 0.000000571 -0.000002788 0.000003605 43 1 0.000000678 -0.000004225 -0.000002233 44 1 -0.000000120 0.000001545 0.000006371 45 1 0.000000453 -0.000002936 -0.000002500 46 1 -0.000000272 0.000001553 -0.000000450 47 1 0.000000240 -0.000001736 -0.000002035 48 1 -0.000000481 0.000002769 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000087 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= 1.82D-11 DEPred=-1.86D-11 R=-9.76D-01 Trust test=-9.76D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.44301373D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 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-0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.322081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702619 2.596023 2 9 0 -3.549737 -0.996930 1.767324 3 9 0 -6.992067 -0.956253 -1.398034 4 8 0 -0.814860 0.235613 -1.266429 5 7 0 -2.118004 2.018923 0.700419 6 7 0 1.555449 -1.053173 0.250005 7 7 0 -1.848190 2.725558 -0.421925 8 7 0 -3.657571 3.572036 0.624007 9 7 0 8.632078 0.992229 -1.669893 10 6 0 -1.513919 -0.222729 -0.135141 11 6 0 -0.878887 -1.581452 0.288206 12 6 0 -1.366040 0.817232 1.003269 13 6 0 -2.998720 -0.432969 -0.467665 14 6 0 -0.818767 -2.562043 -0.887495 15 6 0 0.489170 -1.409246 0.897559 16 6 0 -3.943087 -0.804524 0.487829 17 6 0 -3.470894 -0.248759 -1.767168 18 6 0 2.658564 -0.984787 1.075104 19 6 0 -5.286271 -0.986595 0.208978 20 6 0 -4.810131 -0.420907 -2.100109 21 6 0 -3.202417 2.529631 1.300680 22 6 0 2.416980 -1.301263 2.383377 23 6 0 -5.695603 -0.786912 -1.100035 24 6 0 3.953523 -0.574079 0.498794 25 6 0 -2.798486 3.644445 -0.421778 26 6 0 5.151762 -0.726309 1.207623 27 6 0 3.989677 -0.017026 -0.785374 28 6 0 6.357028 -0.323109 0.655859 29 6 0 5.189584 0.387674 -1.348635 30 6 0 6.378893 0.237053 -0.626872 31 6 0 7.624978 0.654428 -1.203883 32 1 0 -1.530680 -1.998292 1.060818 33 1 0 -0.311723 1.081047 1.105864 34 1 0 -1.733447 0.429165 1.952134 35 1 0 -0.159696 -2.178701 -1.667194 36 1 0 -1.814751 -2.714472 -1.309969 37 1 0 -0.436469 -3.527452 -0.547871 38 1 0 -1.011858 1.182610 -1.366725 39 1 0 -2.757874 0.030850 -2.532850 40 1 0 -5.983271 -1.271832 0.986474 41 1 0 -5.164112 -0.275479 -3.113362 42 1 0 -3.611538 2.120410 2.212967 43 1 0 3.101839 -1.308134 3.218278 44 1 0 -2.866395 4.390507 -1.200267 45 1 0 5.152424 -1.174125 2.195104 46 1 0 3.063260 0.096665 -1.335586 47 1 0 7.280165 -0.445745 1.210624 48 1 0 5.209137 0.820657 -2.342288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447537 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600382 4.266424 6.292516 0.000000 5 N 5.073539 3.504785 6.083721 2.957511 0.000000 6 N 2.560130 5.326194 8.705484 3.094980 4.809876 7 N 5.960935 4.641659 6.400624 2.825028 1.353436 8 N 7.158794 4.711078 5.976028 4.773518 2.188210 9 N 9.348244 12.812799 15.747520 9.485772 11.056073 10 C 3.851189 2.891939 5.669484 1.406618 2.467405 11 C 2.834613 3.108520 6.372225 2.392220 3.829887 12 C 3.662980 2.939983 6.368963 2.406991 1.449562 13 C 5.014516 2.369989 4.133549 2.419561 2.855146 14 C 3.920980 4.117746 6.399128 2.823205 5.019436 15 C 1.745161 4.152019 7.838613 3.014780 4.311445 16 C 5.233938 1.352351 3.588283 3.734315 3.368676 17 C 6.250858 3.613670 3.610466 2.745883 3.614094 18 C 2.534430 6.246785 9.962525 4.363121 5.654933 19 C 6.542091 2.333260 2.343746 4.864580 4.394606 20 C 7.399409 4.108216 2.353794 4.133792 4.587295 21 C 5.942293 3.574216 5.813423 4.189630 1.340555 22 C 1.715644 6.006151 10.146343 5.111541 5.867032 23 C 7.497142 3.587561 1.341007 4.989479 4.890149 24 C 3.981741 7.621475 11.115302 5.148697 6.605131 25 C 7.097832 5.186416 6.301239 4.033403 2.089188 26 C 4.705953 8.723680 12.422355 6.530452 7.787366 27 C 4.968843 8.019928 11.038849 4.835164 6.607302 28 C 6.079920 9.991665 13.521009 7.446028 8.792796 29 C 6.287150 9.380941 12.255659 6.006931 7.762760 30 C 6.759634 10.287496 13.446235 7.222126 8.782598 31 C 8.190716 11.680295 14.706800 8.450454 10.020674 32 H 2.775463 2.361878 6.079354 3.304361 4.075886 33 H 3.335182 3.903876 7.419372 2.568205 2.075246 34 H 3.345014 2.316638 6.387182 3.352672 2.059612 35 H 4.387736 4.968387 6.946086 2.533529 5.201982 36 H 4.787809 3.928086 5.468427 3.115234 5.151568 37 H 3.827759 4.632073 7.092934 3.849696 5.928580 38 H 5.213104 4.584047 6.351269 0.972456 2.489189 39 H 6.457838 4.491645 4.493391 2.328316 3.849143 40 H 6.948552 2.570484 2.608283 5.836132 5.084406 41 H 8.352195 5.191126 2.597541 4.752722 5.393327 42 H 5.821937 3.149639 5.825217 4.845623 2.128084 43 H 2.452566 6.815099 11.105003 6.151120 6.682491 44 H 8.044083 6.188540 6.756339 4.634254 3.130033 45 H 4.439709 8.714471 12.666759 7.041168 8.080147 46 H 4.897778 7.386185 10.110496 3.881224 5.889473 47 H 6.780733 10.858200 14.517655 8.492907 9.729362 48 H 7.108161 9.844308 12.366017 6.147217 8.023771 6 7 8 9 10 6 N 0.000000 7 N 5.129820 0.000000 8 N 6.979113 2.254853 0.000000 9 N 7.612382 10.695694 12.765299 0.000000 10 C 3.202967 2.981004 4.424002 10.333095 0.000000 11 C 2.491291 4.471485 5.864494 10.045718 1.558402 12 C 3.549777 2.430094 3.603318 10.350786 1.548989 13 C 4.651898 3.361861 4.203082 11.779304 1.536036 14 C 3.034385 5.406958 6.926064 10.127362 2.553754 15 C 1.297330 4.929594 6.487176 8.869377 2.546892 16 C 5.509291 4.204489 4.387977 12.884830 2.574380 17 C 5.475417 3.645464 4.511213 12.166817 2.548321 18 C 1.379250 6.026490 7.801390 6.864872 4.410787 19 C 6.842167 5.098874 4.858603 14.183312 3.864265 20 C 6.814940 4.635692 4.969184 13.523129 3.842575 21 C 6.047949 2.199929 1.323503 12.298097 3.533850 22 C 2.314100 6.502052 7.984022 7.766372 4.791465 23 C 7.380464 5.253558 5.111391 14.448962 4.328487 24 C 2.458086 6.737596 8.668028 5.389379 5.515274 25 C 6.440160 1.321899 1.355337 11.800417 4.085010 26 C 3.735953 7.973089 9.819406 4.831777 6.818205 27 C 2.840964 6.460229 8.564352 4.832479 5.545691 28 C 4.873692 8.819387 10.745481 3.509286 7.911230 29 C 4.223580 7.473604 9.607478 3.509909 6.839745 30 C 5.069439 8.597648 10.649762 2.595193 7.921470 31 C 6.470616 9.728409 11.796166 1.159968 9.242892 32 H 3.327891 4.961260 5.978547 10.939910 2.140846 33 H 2.962047 2.720163 4.199037 9.365057 2.164533 34 H 3.988911 3.304957 3.917117 10.994555 2.197698 35 H 2.807880 5.334179 7.110254 9.346128 2.829653 36 H 4.068375 5.512138 6.830551 11.090780 2.771191 37 H 3.275117 6.411626 7.883624 10.194360 3.500348 38 H 3.768767 1.993185 4.083157 9.650578 1.934901 39 H 5.246345 3.541890 4.828582 11.462981 2.713067 40 H 7.577763 5.921285 5.385473 15.026333 4.725859 41 H 7.554438 5.219712 5.571441 13.929305 4.711314 42 H 6.373586 3.227732 2.152703 12.894011 3.924782 43 H 3.356631 7.350138 8.731319 7.731069 5.807646 44 H 7.161678 2.101098 2.150310 11.999321 4.923985 45 H 4.090999 8.430004 10.129680 5.633762 7.125681 46 H 2.471785 5.645192 7.815867 5.650268 4.742747 47 H 5.836449 9.800471 11.667080 3.491821 8.899255 48 H 4.855992 7.557930 9.746153 3.492575 7.152596 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167458 3.088195 1.393861 3.839500 4.492045 17 C 3.566390 3.638966 1.394844 3.627518 4.912190 18 C 3.672707 4.410201 5.889780 4.293177 2.217647 19 C 4.448052 4.387813 2.448925 4.862394 5.831680 20 C 4.744006 4.798511 2.438489 4.688911 6.168097 21 C 4.829586 2.528447 3.456231 6.032830 5.413416 22 C 3.915481 4.550160 6.181601 4.770559 2.436343 23 C 5.075358 5.073685 2.792551 5.194207 6.529096 24 C 4.940783 5.521593 7.020516 5.352434 3.585841 25 C 5.612392 3.475024 4.082585 6.531207 6.171639 26 C 6.159978 6.701196 8.326044 6.588373 4.722532 27 C 5.225219 5.707796 7.007970 5.441385 4.126026 28 C 7.353711 7.814528 9.423608 7.673774 5.972426 29 C 6.586581 6.977978 8.276345 6.709229 5.510735 30 C 7.537884 7.935865 9.402867 7.727171 6.302621 31 C 8.918588 9.259396 10.704551 9.041162 7.719751 32 H 1.093397 2.820921 2.634699 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183620 2.624191 34 H 2.746182 1.089004 2.863498 4.224626 3.071142 35 H 2.167379 4.190735 3.542105 1.090530 2.755186 36 H 2.171114 4.245627 2.704906 1.092567 3.447441 37 H 2.163717 4.705998 4.018381 1.092479 2.726329 38 H 3.224363 2.424008 2.714043 3.780128 3.754701 39 H 3.753461 3.880688 2.130288 3.631862 4.938105 40 H 5.161219 5.067869 3.424289 5.643448 6.474510 41 H 5.624889 5.706664 3.422489 5.391185 7.023710 42 H 4.987571 2.864245 3.752476 6.271985 5.568175 43 H 4.950374 5.420829 7.181150 5.813847 3.495998 44 H 6.467614 4.458130 4.880588 7.254554 7.021240 45 H 6.338682 6.919274 8.607021 6.861768 4.846117 46 H 4.581844 5.060450 6.146657 4.726483 3.725673 47 H 8.289199 8.740421 10.415004 8.629805 6.866146 48 H 7.053627 7.377378 8.512033 7.063618 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796360 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510827 4.147677 6.837625 4.230615 4.780772 22 C 6.655097 7.280237 1.367515 8.010438 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899979 7.769323 1.475714 9.253537 9.142177 25 C 4.683035 4.173636 7.310940 5.294663 4.836382 26 C 9.123624 9.133873 2.510061 10.488927 10.501128 27 C 8.072790 7.528462 2.483908 9.379339 8.906642 28 C 10.312728 10.122482 3.780505 11.670746 11.502624 29 C 9.391465 8.693911 3.763538 10.679808 10.060458 30 C 10.434113 9.927466 4.269714 11.758912 11.304760 31 C 11.781789 11.146811 5.704916 13.091580 12.513653 32 H 2.751928 3.850039 4.310123 3.981661 4.820208 33 H 4.138134 4.472478 3.618180 5.461289 5.724492 34 H 2.923814 4.160711 4.696617 4.203038 5.158419 35 H 4.565800 3.833889 4.109529 5.587746 4.990371 36 H 3.377838 3.005259 5.356392 4.164638 3.854487 37 H 4.558879 4.630794 4.321854 5.527147 5.584710 38 H 3.997521 2.873331 4.912447 5.045681 4.187601 39 H 3.350683 1.082981 6.586855 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411930 4.634028 7.088805 4.058840 5.147576 43 H 7.572315 8.317317 2.212293 8.917380 9.574533 44 H 5.567520 4.712704 8.037180 6.062590 5.266643 45 H 9.261734 9.535068 2.740362 10.627616 10.875142 46 H 7.295607 6.557495 2.672965 8.560011 7.927336 47 H 11.252224 11.157568 4.654904 12.617889 12.535423 48 H 9.716685 8.764550 4.630725 10.951196 10.098805 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793627 8.843795 0.000000 24 C 7.841143 2.537993 9.783004 0.000000 25 C 2.091132 7.715569 5.337625 8.014551 0.000000 26 C 8.966723 3.031831 11.090279 1.400496 9.217640 27 C 7.909697 3.763458 9.720925 1.400251 7.721252 28 C 9.996845 4.411924 12.188690 2.421671 10.036245 29 C 9.057181 4.946489 10.951198 2.421944 8.676110 30 C 10.038570 5.208144 12.127070 2.794186 9.791664 31 C 11.270391 6.619395 13.398735 4.229411 10.872005 32 H 4.832631 4.221260 4.845958 5.693920 5.970419 33 H 3.239207 3.840998 6.110763 4.615225 3.884416 34 H 2.644659 4.517345 5.147160 5.954857 4.136156 35 H 6.343093 4.880193 5.736288 4.917814 6.513318 36 H 6.020110 5.791849 4.338268 6.412947 6.495571 37 H 6.910561 4.657285 5.955999 5.393509 7.551896 38 H 3.705140 5.655954 5.087987 5.587586 3.185215 39 H 4.597552 7.261056 3.369265 7.389158 4.185254 40 H 4.720486 8.515658 2.161347 9.973193 6.024600 41 H 5.585754 9.420155 2.144185 9.811630 5.310989 42 H 1.080328 6.933968 4.875636 8.211504 3.150494 43 H 7.625567 1.079879 9.813994 2.942753 8.520087 44 H 3.135364 8.552941 5.900859 8.604952 1.080400 45 H 9.182657 2.744861 11.344054 2.162149 9.658347 46 H 7.219968 4.025241 8.806467 2.146489 6.912442 47 H 10.897041 5.075217 13.184312 3.404368 10.998800 48 H 9.324487 5.884776 11.092376 3.404938 8.705410 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755568 4.825411 6.829817 6.063803 6.962689 34 H 7.021078 6.359811 8.228124 7.669756 8.514590 35 H 6.211732 4.761066 7.162925 5.941596 7.047786 36 H 7.669639 6.422055 8.738482 7.660646 8.735784 37 H 6.492802 5.654225 7.607126 6.900862 7.786327 38 H 6.947046 5.176142 7.788357 6.252210 7.487634 39 H 8.782185 6.970323 9.663053 8.043119 9.335726 40 H 11.150582 10.206551 12.381129 11.534270 12.557974 41 H 11.193365 9.448713 12.122126 10.523927 11.818895 42 H 9.268762 8.446132 10.381121 9.651276 10.555587 43 H 2.929751 4.299354 4.258230 5.300108 5.283168 44 H 9.811757 8.161140 10.523065 8.996859 10.151616 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276966 3.312131 0.000000 34 H 9.878831 2.593860 1.778320 0.000000 35 H 8.297134 3.058462 4.282397 4.730455 0.000000 36 H 10.023433 2.492837 4.743554 4.531047 1.775912 37 H 9.105239 2.474572 4.897822 4.856645 1.774434 38 H 8.654503 4.034882 2.571808 3.478965 3.480643 39 H 10.486115 4.305563 4.508526 4.617704 3.518807 40 H 13.917348 4.512077 6.141396 4.678343 6.463621 41 H 12.964245 5.796006 6.571735 6.158346 5.545974 42 H 11.835677 4.756167 3.632455 2.540780 6.741900 43 H 6.623137 5.156664 4.671497 5.291628 5.938295 44 H 11.136750 6.907488 4.774632 5.187815 7.120304 45 H 4.583692 6.828597 6.010753 7.074235 6.644181 46 H 4.597577 5.588906 4.280210 5.824780 3.959129 47 H 2.675653 8.947840 7.744601 9.086282 8.163119 48 H 2.675796 8.059325 6.514403 8.172809 6.186782 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979335 4.815213 0.000000 39 H 3.149875 4.689411 2.394781 0.000000 40 H 4.973070 6.181347 6.023021 4.948314 0.000000 41 H 4.518753 6.285513 4.734763 2.494155 4.297952 42 H 6.246247 7.042842 4.522388 5.255262 4.317025 43 H 6.830495 5.623955 6.644438 8.318930 9.355292 44 H 7.183224 8.308082 3.709126 4.560062 6.823404 45 H 7.949826 6.655658 7.499280 9.293994 11.201520 46 H 5.630109 5.099295 4.217443 5.943347 9.439516 47 H 9.706596 8.493271 8.834699 10.723944 13.291028 48 H 7.930814 7.348390 6.307417 8.008331 11.862932 41 42 43 44 45 41 H 0.000000 42 H 6.043223 0.000000 43 H 10.463364 7.604932 0.000000 44 H 5.541738 4.166382 9.360441 0.000000 45 H 11.636936 9.362762 2.295593 10.334173 0.000000 46 H 8.425474 7.825643 4.765777 7.322308 4.294798 47 H 13.175199 11.234725 4.715167 11.495843 2.454999 48 H 10.459462 10.012193 6.316039 8.902935 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833694 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0267362003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9846161171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3310 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3420 3117. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000529 -0.000003457 -0.000002149 2 9 0.000000316 -0.000002191 -0.000000314 3 9 -0.000000338 0.000001985 0.000000428 4 8 -0.000000155 0.000001500 0.000000728 5 7 0.000000210 -0.000001053 0.000003036 6 7 0.000000001 -0.000000396 -0.000001590 7 7 -0.000000177 0.000000596 0.000004479 8 7 0.000000140 -0.000000670 0.000005396 9 7 -0.000000546 0.000001973 -0.000000402 10 6 -0.000000131 0.000000260 0.000000179 11 6 0.000000032 -0.000000404 -0.000001750 12 6 0.000000319 -0.000001124 0.000001452 13 6 -0.000000207 0.000000577 0.000000168 14 6 -0.000000234 0.000001146 -0.000003017 15 6 0.000000252 -0.000000994 -0.000001873 16 6 0.000000182 -0.000000530 -0.000000224 17 6 -0.000000345 0.000002315 0.000000646 18 6 0.000000122 -0.000001472 -0.000001772 19 6 0.000000035 -0.000000120 0.000000052 20 6 -0.000000401 0.000002771 0.000000610 21 6 0.000000615 -0.000001858 0.000004005 22 6 0.000000540 -0.000003271 -0.000002096 23 6 -0.000000293 0.000001529 0.000000398 24 6 0.000000114 -0.000000760 -0.000001523 25 6 0.000000130 0.000000733 0.000005158 26 6 0.000000250 -0.000001858 -0.000001997 27 6 -0.000000204 0.000000932 -0.000000751 28 6 0.000000083 -0.000001133 -0.000001559 29 6 -0.000000497 0.000001637 -0.000000520 30 6 -0.000000236 0.000000618 -0.000000871 31 6 0.000000268 0.000001353 -0.000000949 32 1 0.000000192 -0.000001364 -0.000002090 33 1 0.000000303 -0.000001495 0.000001623 34 1 0.000000432 -0.000002508 0.000000987 35 1 -0.000000394 0.000002106 -0.000002670 36 1 -0.000000304 0.000001692 -0.000002950 37 1 -0.000000188 0.000000679 -0.000004327 38 1 -0.000000340 0.000001710 0.000001879 39 1 -0.000000556 0.000003243 0.000000757 40 1 0.000000174 -0.000001116 -0.000000195 41 1 -0.000000699 0.000004094 0.000000877 42 1 0.000000467 -0.000002800 0.000003591 43 1 0.000000703 -0.000004238 -0.000002259 44 1 -0.000000164 0.000001654 0.000006377 45 1 0.000000455 -0.000003066 -0.000002530 46 1 -0.000000283 0.000001618 -0.000000420 47 1 0.000000307 -0.000001787 -0.000002052 48 1 -0.000000482 0.000002946 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000149 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= -4.73D-11 DEPred=-2.32D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.05209958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826017D-03 Quartic linear search produced a step of -0.18259. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87505 A3 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 -0.00000 0.00000 0.00000 2.11339 A38 2.18398 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 -0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 -0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 0.00000 0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 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2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 -0.00003 -0.00003 -2.84259 D6 -0.75684 0.00000 0.00000 -0.00003 -0.00003 -0.75688 D7 1.35651 -0.00000 0.00000 -0.00003 -0.00003 1.35648 D8 3.03735 0.00000 -0.00000 0.00002 0.00002 3.03737 D9 0.00992 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.770797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702634 2.596025 2 9 0 -3.549747 -0.996876 1.767334 3 9 0 -6.992066 -0.956243 -1.398036 4 8 0 -0.814853 0.235597 -1.266432 5 7 0 -2.118000 2.018919 0.700407 6 7 0 1.555446 -1.053184 0.250006 7 7 0 -1.848205 2.725539 -0.421951 8 7 0 -3.657544 3.572055 0.624023 9 7 0 8.632060 0.992283 -1.669879 10 6 0 -1.513916 -0.222736 -0.135143 11 6 0 -0.878890 -1.581460 0.288209 12 6 0 -1.366032 0.817231 1.003261 13 6 0 -2.998718 -0.432971 -0.467667 14 6 0 -0.818771 -2.562054 -0.887489 15 6 0 0.489168 -1.409256 0.897562 16 6 0 -3.943091 -0.804494 0.487833 17 6 0 -3.470885 -0.248793 -1.767177 18 6 0 2.658563 -0.984801 1.075103 19 6 0 -5.286276 -0.986559 0.208982 20 6 0 -4.810123 -0.420938 -2.100118 21 6 0 -3.202386 2.529652 1.300695 22 6 0 2.416982 -1.301284 2.383375 23 6 0 -5.695601 -0.786908 -1.100037 24 6 0 3.953519 -0.574087 0.498794 25 6 0 -2.798487 3.644442 -0.421787 26 6 0 5.151763 -0.726345 1.207608 27 6 0 3.989665 -0.016994 -0.785358 28 6 0 6.357026 -0.323131 0.655848 29 6 0 5.189568 0.387719 -1.348615 30 6 0 6.378883 0.237071 -0.626865 31 6 0 7.624965 0.654464 -1.203872 32 1 0 -1.530684 -1.998296 1.060822 33 1 0 -0.311715 1.081047 1.105852 34 1 0 -1.733437 0.429169 1.952128 35 1 0 -0.159695 -2.178718 -1.667187 36 1 0 -1.814754 -2.714478 -1.309966 37 1 0 -0.436479 -3.527464 -0.547861 38 1 0 -1.011871 1.182588 -1.366748 39 1 0 -2.757860 0.030789 -2.532864 40 1 0 -5.983282 -1.271770 0.986483 41 1 0 -5.164098 -0.275534 -3.113376 42 1 0 -3.611488 2.120446 2.212996 43 1 0 3.101843 -1.308156 3.218274 44 1 0 -2.866405 4.390496 -1.200282 45 1 0 5.152430 -1.174193 2.195075 46 1 0 3.063243 0.096718 -1.335558 47 1 0 7.280167 -0.445788 1.210601 48 1 0 5.209115 0.820735 -2.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447557 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600384 4.266424 6.292516 0.000000 5 N 5.073550 3.504747 6.083714 2.957513 0.000000 6 N 2.560130 5.326204 8.705481 3.094973 4.809873 7 N 5.960953 4.641615 6.400591 2.825027 1.353436 8 N 7.158799 4.711042 5.976056 4.773538 2.188210 9 N 9.348243 12.812791 15.747507 9.485753 11.056040 10 C 3.851194 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108541 6.372224 2.392218 3.829886 12 C 3.662990 2.939966 6.368964 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855140 14 C 3.920977 4.117778 6.399129 2.823201 5.019434 15 C 1.745161 4.152035 7.838613 3.014778 4.311447 16 C 5.233949 1.352351 3.588283 3.734315 3.368651 17 C 6.250855 3.613670 3.610466 2.745885 3.614109 18 C 2.534430 6.246794 9.962523 4.363116 5.654934 19 C 6.542100 2.333259 2.343746 4.864580 4.394584 20 C 7.399407 4.108216 2.353794 4.133794 4.587305 21 C 5.942295 3.574186 5.813458 4.189647 1.340555 22 C 1.715644 6.006166 10.146345 5.111542 5.867042 23 C 7.497146 3.587561 1.341007 4.989479 4.890143 24 C 3.981741 7.621479 11.115297 5.148688 6.605124 25 C 7.097846 5.186373 6.301228 4.033416 2.089188 26 C 4.705954 8.723690 12.422352 6.530446 7.787373 27 C 4.968840 8.019921 11.038839 4.835145 6.607269 28 C 6.079920 9.991670 13.521003 7.446018 8.792795 29 C 6.287147 9.380932 12.255647 6.006911 7.762722 30 C 6.759632 10.287493 13.446225 7.222111 8.782576 31 C 8.190715 11.680290 14.706790 8.450437 10.020647 32 H 2.775465 2.361909 6.079354 3.304361 4.075887 33 H 3.335198 3.903866 7.419373 2.568203 2.075248 34 H 3.345020 2.316621 6.387186 3.352671 2.059612 35 H 4.387730 4.968414 6.946091 2.533526 5.201981 36 H 4.787809 3.928121 5.468428 3.115228 5.151564 37 H 3.827754 4.632109 7.092932 3.849693 5.928579 38 H 5.213124 4.584031 6.351244 0.972456 2.489196 39 H 6.457830 4.491645 4.493392 2.328319 3.849172 40 H 6.948566 2.570484 2.608282 5.836132 5.084376 41 H 8.352190 5.191126 2.597542 4.752724 5.393345 42 H 5.821932 3.149622 5.825279 4.845642 2.128084 43 H 2.452567 6.815114 11.105006 6.151120 6.682503 44 H 8.044099 6.188495 6.756316 4.634266 3.130033 45 H 4.439710 8.714488 12.666757 7.041166 8.080170 46 H 4.897774 7.386171 10.110483 3.881198 5.889422 47 H 6.780734 10.858209 14.517651 8.492899 9.729369 48 H 7.108157 9.844292 12.366003 6.147192 8.023718 6 7 8 9 10 6 N 0.000000 7 N 5.129826 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612382 10.695675 12.765249 0.000000 10 C 3.202962 2.980996 4.424016 10.333079 0.000000 11 C 2.491290 4.471481 5.864504 10.045717 1.558402 12 C 3.549771 2.430095 3.603319 10.350756 1.548989 13 C 4.651895 3.361839 4.203103 11.779289 1.536036 14 C 3.034385 5.406949 6.926081 10.127372 2.553754 15 C 1.297330 4.929600 6.487180 8.869376 2.546891 16 C 5.509294 4.204449 4.387969 12.884819 2.574380 17 C 5.475406 3.645460 4.511270 12.166799 2.548321 18 C 1.379249 6.026504 7.801386 6.864871 4.410784 19 C 6.842169 5.098832 4.858600 14.183300 3.864265 20 C 6.814931 4.635679 4.969243 13.523113 3.842576 21 C 6.047943 2.199929 1.323503 12.298045 3.533865 22 C 2.314101 6.502075 7.984023 7.766370 4.791468 23 C 7.380461 5.253527 5.111420 14.448948 4.328487 24 C 2.458086 6.737604 8.668014 5.389378 5.515267 25 C 6.440164 1.321899 1.355336 11.800385 4.085015 26 C 3.735950 7.973113 9.819405 4.831778 6.818203 27 C 2.840966 6.460208 8.564312 4.832479 5.545675 28 C 4.873690 8.819402 10.745469 3.509288 7.911225 29 C 4.223582 7.473578 9.607429 3.509908 6.839728 30 C 5.069439 8.597641 10.649728 2.595193 7.921457 31 C 6.470617 9.728397 11.796124 1.159968 9.242878 32 H 3.327891 4.961255 5.978556 10.939911 2.140847 33 H 2.962044 2.720173 4.199030 9.365024 2.164534 34 H 3.988902 3.304957 3.917115 10.994524 2.197697 35 H 2.807875 5.334174 7.110273 9.346134 2.829653 36 H 4.068373 5.512122 6.830571 11.090786 2.771190 37 H 3.275121 6.411620 7.883638 10.194383 3.500347 38 H 3.768778 1.993187 4.083174 9.650571 1.934899 39 H 5.246329 3.541907 4.828658 11.462961 2.713067 40 H 7.577770 5.921235 5.385451 15.026324 4.725859 41 H 7.554426 5.219709 5.571517 13.929286 4.711315 42 H 6.373575 3.227732 2.152703 12.893950 3.924802 43 H 3.356631 7.350165 8.731319 7.731064 5.807649 44 H 7.161686 2.101098 2.150310 11.999295 4.923988 45 H 4.090994 8.430043 10.129695 5.633765 7.125683 46 H 2.471789 5.645149 7.815812 5.650268 4.742725 47 H 5.836447 9.800496 11.667076 3.491823 8.899252 48 H 4.855995 7.557885 9.746087 3.492573 7.152575 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532138 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870701 2.495207 0.000000 16 C 3.167468 3.088186 1.393862 3.839518 4.492052 17 C 3.566378 3.638975 1.394844 3.627497 4.912181 18 C 3.672706 4.410198 5.889777 4.293174 2.217647 19 C 4.448060 4.387807 2.448925 4.862410 5.831686 20 C 4.743998 4.798519 2.438489 4.688895 6.168090 21 C 4.829596 2.528447 3.456258 6.032846 5.413416 22 C 3.915481 4.550167 6.181603 4.770555 2.436343 23 C 5.075357 5.073686 2.792551 5.194207 6.529095 24 C 4.940782 5.521583 7.020510 5.352434 3.585841 25 C 5.612396 3.475026 4.082584 6.531212 6.171646 26 C 6.159975 6.701197 8.326041 6.588364 4.722530 27 C 5.225220 5.707765 7.007957 5.441398 4.126026 28 C 7.353708 7.814521 9.423603 7.673769 5.972424 29 C 6.586581 6.977944 8.276330 6.709243 5.510735 30 C 7.537883 7.935843 9.402856 7.727176 6.302620 31 C 8.918587 9.259371 10.704538 9.041170 7.719751 32 H 1.093397 2.820924 2.634699 2.149549 2.110314 33 H 2.842388 1.091654 3.462398 4.183623 2.624196 34 H 2.746180 1.089004 2.863500 4.224625 3.071138 35 H 2.167379 4.190734 3.542108 1.090530 2.755183 36 H 2.171114 4.245626 2.704906 1.092567 3.447440 37 H 2.163717 4.705998 4.018381 1.092479 2.726330 38 H 3.224365 2.424017 2.714026 3.780122 3.754714 39 H 3.753442 3.880703 2.130287 3.631825 4.938091 40 H 5.161232 5.067860 3.424289 5.643472 6.474520 41 H 5.624876 5.706675 3.422489 5.391160 7.023700 42 H 4.987585 2.864245 3.752516 6.272007 5.568172 43 H 4.950375 5.420836 7.181153 5.813843 3.495998 44 H 6.467618 4.458132 4.880581 7.254557 7.021249 45 H 6.338677 6.919288 8.607022 6.861750 4.846113 46 H 4.581846 5.060405 6.146640 4.726507 3.725675 47 H 8.289196 8.740422 10.415000 8.629796 6.866145 48 H 7.053629 7.377333 8.512014 7.063641 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796351 0.000000 19 C 1.383853 2.783011 7.991910 0.000000 20 C 2.756148 1.390698 8.135185 2.424581 0.000000 21 C 3.510829 4.147733 6.837616 4.230624 4.780830 22 C 6.655105 7.280233 1.367515 8.010444 8.550308 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899979 7.769312 1.475714 9.253536 9.142167 25 C 4.683007 4.173664 7.310948 5.294632 4.836402 26 C 9.123627 9.133864 2.510061 10.488929 10.501119 27 C 8.072781 7.528446 2.483908 9.379331 8.906628 28 C 10.312728 10.122470 3.780504 11.670745 11.502614 29 C 9.391453 8.693894 3.763538 10.679797 10.060443 30 C 10.434106 9.927452 4.269713 11.758905 11.304747 31 C 11.781780 11.146796 5.704916 13.091571 12.513638 32 H 2.751942 3.850028 4.310124 3.981671 4.820199 33 H 4.138128 4.472485 3.618180 5.461284 5.724498 34 H 2.923809 4.160720 4.696610 4.203035 5.158428 35 H 4.565817 3.833873 4.109522 5.587762 4.990360 36 H 3.377860 3.005231 5.356389 4.164657 3.854465 37 H 4.558898 4.630770 4.321855 5.527163 5.584690 38 H 3.997501 2.873316 4.912464 5.045657 4.187582 39 H 3.350684 1.082981 6.586841 3.865954 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409886 41 H 3.839188 2.163316 8.901710 3.399786 1.083112 42 H 3.411953 4.634095 7.088787 4.058875 5.147651 43 H 7.572324 8.317315 2.212293 8.917388 9.574532 44 H 5.567487 4.712724 8.037193 6.062551 5.266654 45 H 9.261742 9.535060 2.740362 10.627622 10.875134 46 H 7.295592 6.557477 2.672965 8.559998 7.927321 47 H 11.252226 11.157558 4.654904 12.617891 12.535414 48 H 9.716669 8.764531 4.630725 10.951180 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886622 0.000000 23 C 4.793663 8.843798 0.000000 24 C 7.841123 2.537993 9.782999 0.000000 25 C 2.091132 7.715585 5.337617 8.014551 0.000000 26 C 8.966715 3.031832 11.090275 1.400496 9.217656 27 C 7.909653 3.763455 9.720914 1.400251 7.721224 28 C 9.996827 4.411924 12.188685 2.421671 10.036251 29 C 9.057131 4.946485 10.951185 2.421943 8.676075 30 C 10.038532 5.208141 12.127060 2.794186 9.791646 31 C 11.270346 6.619393 13.398724 4.229411 10.871981 32 H 4.832642 4.221261 4.845958 5.693921 5.970422 33 H 3.239197 3.841009 6.110763 4.615215 3.884418 34 H 2.644656 4.517347 5.147164 5.954845 4.136156 35 H 6.343109 4.880185 5.736292 4.917809 6.513327 36 H 6.020131 5.791846 4.338269 6.412945 6.495572 37 H 6.910575 4.657281 5.955998 5.393515 7.551900 38 H 3.705157 5.655977 5.087964 5.587598 3.185227 39 H 4.597618 7.261047 3.369265 7.389142 4.185306 40 H 4.720479 8.515669 2.161347 9.973195 6.024556 41 H 5.585822 9.420149 2.144185 9.811618 5.311025 42 H 1.080328 6.933954 4.875697 8.211475 3.150494 43 H 7.625561 1.079879 9.813997 2.942751 8.520104 44 H 3.135364 8.552961 5.900839 8.604958 1.080400 45 H 9.182665 2.744865 11.344053 2.162148 9.658379 46 H 7.219910 4.025236 8.806453 2.146489 6.912395 47 H 10.897031 5.075218 13.184308 3.404368 10.998815 48 H 9.324421 5.884772 11.092360 3.404938 8.705355 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073794 7.527301 8.390853 33 H 5.755573 4.825375 6.829812 6.063764 6.962665 34 H 7.021076 6.359779 8.228116 7.669722 8.514567 35 H 6.211717 4.761078 7.162915 5.941608 7.047788 36 H 7.669629 6.422065 8.738475 7.660656 8.735786 37 H 6.492795 5.654251 7.607126 6.900890 7.786342 38 H 6.947066 5.176135 7.788372 6.252200 7.487635 39 H 8.782171 6.970305 9.663037 8.043100 9.335708 40 H 11.150588 10.206544 12.381132 11.534261 12.557970 41 H 11.193352 9.448698 12.122113 10.523911 11.818879 42 H 9.268743 8.446082 10.381091 9.651218 10.555540 43 H 2.929753 4.299348 4.258229 5.300101 5.283163 44 H 9.811780 8.161117 10.523079 8.996829 10.151606 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276937 3.312139 0.000000 34 H 9.878805 2.593862 1.778320 0.000000 35 H 8.297139 3.058463 4.282397 4.730452 0.000000 36 H 10.023438 2.492840 4.743555 4.531047 1.775912 37 H 9.105259 2.474571 4.897826 4.856643 1.774434 38 H 8.654501 4.034883 2.571824 3.478971 3.480639 39 H 10.486097 4.305545 4.508539 4.617716 3.518775 40 H 13.917342 4.512094 6.141389 4.678338 6.463643 41 H 12.964229 5.795992 6.571744 6.158358 5.545955 42 H 11.835622 4.756183 3.632440 2.540776 6.741921 43 H 6.623132 5.156666 4.671510 5.291631 5.938286 44 H 11.136732 6.907489 4.774636 5.187815 7.120312 45 H 4.583694 6.828594 6.010774 7.074246 6.644156 46 H 4.597578 5.588908 4.280156 5.824736 3.959156 47 H 2.675653 8.947839 7.744603 9.086280 8.163104 48 H 2.675797 8.059328 6.514351 8.172765 6.186805 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979318 4.815209 0.000000 39 H 3.149828 4.689371 2.394774 0.000000 40 H 4.973099 6.181374 6.022997 4.948314 0.000000 41 H 4.518721 6.285483 4.734746 2.494155 4.297952 42 H 6.246279 7.042861 4.522405 5.255334 4.317044 43 H 6.830493 5.623951 6.644463 8.318923 9.355304 44 H 7.183221 8.308085 3.709135 4.560110 6.823351 45 H 7.949808 6.655636 7.499307 9.293980 11.201531 46 H 5.630128 5.099335 4.217422 5.943326 9.439505 47 H 9.706586 8.493265 8.834718 10.723929 13.291033 48 H 7.930832 7.348429 6.307395 8.008311 11.862918 41 42 43 44 45 41 H 0.000000 42 H 6.043307 0.000000 43 H 10.463360 7.604914 0.000000 44 H 5.541765 4.166383 9.360463 0.000000 45 H 11.636924 9.362758 2.295603 10.334212 0.000000 46 H 8.425459 7.825583 4.765769 7.322265 4.294798 47 H 13.175185 11.234701 4.715169 11.495866 2.455000 48 H 10.459445 10.012123 6.316031 8.902883 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833684 0.0627301 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 3103.0269383152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9848182568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 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 4.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003634 -0.000002196 2 9 0.000000340 -0.000002160 -0.000000339 3 9 -0.000000404 0.000001936 0.000000349 4 8 -0.000000491 0.000001664 0.000000382 5 7 0.000000589 -0.000000503 0.000003724 6 7 -0.000000144 -0.000000376 -0.000001579 7 7 0.000000157 0.000000796 0.000004084 8 7 0.000000459 -0.000000478 0.000005645 9 7 -0.000000221 0.000001769 -0.000000502 10 6 -0.000000087 0.000000192 0.000000155 11 6 0.000000098 -0.000000377 -0.000001800 12 6 0.000000204 -0.000001497 0.000001232 13 6 -0.000000115 0.000000293 0.000000633 14 6 -0.000000231 0.000001076 -0.000002880 15 6 0.000000217 -0.000001021 -0.000001921 16 6 0.000000314 -0.000000666 -0.000000262 17 6 -0.000000587 0.000002550 0.000000402 18 6 0.000000431 -0.000001660 -0.000001665 19 6 -0.000000239 -0.000000162 -0.000000205 20 6 -0.000000384 0.000002817 0.000000591 21 6 -0.000000082 -0.000001943 0.000003609 22 6 0.000000378 -0.000002893 -0.000002079 23 6 -0.000000107 0.000001459 0.000000620 24 6 0.000000021 -0.000000726 -0.000001529 25 6 -0.000000235 0.000000356 0.000005198 26 6 0.000000182 -0.000001687 -0.000001965 27 6 -0.000000205 0.000000831 -0.000000577 28 6 0.000000210 -0.000000881 -0.000001927 29 6 -0.000000096 0.000001587 -0.000000517 30 6 -0.000000037 0.000000455 -0.000000821 31 6 -0.000000477 0.000001491 -0.000000711 32 1 0.000000137 -0.000001269 -0.000002112 33 1 0.000000305 -0.000001566 0.000001412 34 1 0.000000480 -0.000002359 0.000001168 35 1 -0.000000429 0.000002113 -0.000002635 36 1 -0.000000360 0.000001668 -0.000002969 37 1 -0.000000170 0.000000668 -0.000004329 38 1 -0.000000069 0.000001743 0.000002009 39 1 -0.000000530 0.000003300 0.000000751 40 1 0.000000255 -0.000001155 -0.000000201 41 1 -0.000000667 0.000004088 0.000000912 42 1 0.000000579 -0.000002788 0.000003665 43 1 0.000000654 -0.000004216 -0.000002239 44 1 -0.000000163 0.000001577 0.000006413 45 1 0.000000458 -0.000002993 -0.000002530 46 1 -0.000000326 0.000001571 -0.000000459 47 1 0.000000241 -0.000001770 -0.000002064 48 1 -0.000000474 0.000002780 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000084 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= 3.23D-11 DEPred=-1.77D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.53070870D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14825993D-03 Quartic linear search produced a step of -0.72510. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 0.00000 2.92716 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 -0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87505 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.719381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702675 2.596023 2 9 0 -3.549738 -0.996906 1.767340 3 9 0 -6.992081 -0.956200 -1.398003 4 8 0 -0.814855 0.235566 -1.266438 5 7 0 -2.117960 2.018915 0.700393 6 7 0 1.555438 -1.053200 0.250008 7 7 0 -1.848115 2.725548 -0.421945 8 7 0 -3.657509 3.572045 0.623948 9 7 0 8.632029 0.992354 -1.669868 10 6 0 -1.513915 -0.222757 -0.135143 11 6 0 -0.878896 -1.581483 0.288213 12 6 0 -1.366018 0.817214 1.003256 13 6 0 -2.998721 -0.432980 -0.467658 14 6 0 -0.818783 -2.562080 -0.887483 15 6 0 0.489163 -1.409282 0.897563 16 6 0 -3.943090 -0.804507 0.487844 17 6 0 -3.470897 -0.248774 -1.767161 18 6 0 2.658555 -0.984817 1.075104 19 6 0 -5.286278 -0.986556 0.209002 20 6 0 -4.810139 -0.420903 -2.100094 21 6 0 -3.202381 2.529634 1.300630 22 6 0 2.416979 -1.301311 2.383373 23 6 0 -5.695613 -0.786881 -1.100011 24 6 0 3.953507 -0.574085 0.498796 25 6 0 -2.798401 3.644445 -0.421819 26 6 0 5.151753 -0.726334 1.207608 27 6 0 3.989645 -0.016985 -0.785352 28 6 0 6.357011 -0.323101 0.655851 29 6 0 5.189544 0.387746 -1.348608 30 6 0 6.378861 0.237109 -0.626859 31 6 0 7.624937 0.654521 -1.203864 32 1 0 -1.530692 -1.998313 1.060827 33 1 0 -0.311697 1.081011 1.105852 34 1 0 -1.733435 0.429163 1.952124 35 1 0 -0.159712 -2.178746 -1.667186 36 1 0 -1.814768 -2.714507 -1.309955 37 1 0 -0.436489 -3.527489 -0.547855 38 1 0 -1.011836 1.182566 -1.366739 39 1 0 -2.757875 0.030813 -2.532849 40 1 0 -5.983280 -1.271771 0.986505 41 1 0 -5.164122 -0.275479 -3.113346 42 1 0 -3.611526 2.120417 2.212907 43 1 0 3.101842 -1.308185 3.218272 44 1 0 -2.866284 4.390509 -1.200308 45 1 0 5.152426 -1.174188 2.195072 46 1 0 3.063222 0.096719 -1.335552 47 1 0 7.280154 -0.445750 1.210603 48 1 0 5.209085 0.820768 -2.342245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754646 4.676620 0.000000 4 O 4.600391 4.266425 6.292514 0.000000 5 N 5.073559 3.504788 6.083718 2.957506 0.000000 6 N 2.560131 5.326189 8.705482 3.094966 4.809843 7 N 5.960946 4.641676 6.400652 2.825032 1.353436 8 N 7.158819 4.711079 5.976006 4.773503 2.188211 9 N 9.348243 12.812767 15.747495 9.485732 11.055959 10 C 3.851199 2.891941 5.669484 1.406617 2.467404 11 C 2.834613 3.108528 6.372231 2.392218 3.829888 12 C 3.662999 2.939981 6.368958 2.406991 1.449562 13 C 5.014524 2.369989 4.133549 2.419560 2.855147 14 C 3.920972 4.117763 6.399148 2.823198 5.019435 15 C 1.745161 4.152022 7.838617 3.014778 4.311438 16 C 5.233947 1.352351 3.588283 3.734315 3.368677 17 C 6.250864 3.613671 3.610466 2.745882 3.614094 18 C 2.534430 6.246779 9.962523 4.363111 5.654902 19 C 6.542099 2.333259 2.343746 4.864579 4.394606 20 C 7.399416 4.108216 2.353794 4.133791 4.587293 21 C 5.942322 3.574208 5.813388 4.189615 1.340555 22 C 1.715645 6.006153 10.146345 5.111543 5.867026 23 C 7.497150 3.587561 1.341007 4.989478 4.890147 24 C 3.981741 7.621461 11.115294 5.148676 6.605074 25 C 7.097849 5.186431 6.301256 4.033398 2.089189 26 C 4.705955 8.723673 12.422349 6.530435 7.787323 27 C 4.968840 8.019900 11.038831 4.835127 6.607206 28 C 6.079921 9.991651 13.520998 7.446003 8.792733 29 C 6.287147 9.380909 12.255636 6.006889 7.762650 30 C 6.759633 10.287471 13.446216 7.222092 8.782505 31 C 8.190715 11.680267 14.706778 8.450416 10.020570 32 H 2.775464 2.361890 6.079360 3.304361 4.075895 33 H 3.335195 3.903872 7.419370 2.568210 2.075247 34 H 3.345040 2.316630 6.387170 3.352672 2.059612 35 H 4.387729 4.968399 6.946103 2.533518 5.201973 36 H 4.787803 3.928106 5.468452 3.115228 5.151573 37 H 3.827743 4.632095 7.092959 3.849689 5.928581 38 H 5.213113 4.584047 6.351269 0.972456 2.489181 39 H 6.457842 4.491646 4.493392 2.328314 3.849142 40 H 6.948561 2.570483 2.608283 5.836132 5.084405 41 H 8.352201 5.191126 2.597541 4.752721 5.393325 42 H 5.821974 3.149611 5.825152 4.845604 2.128084 43 H 2.452567 6.815102 11.105006 6.151122 6.682487 44 H 8.044096 6.188561 6.756373 4.634252 3.130034 45 H 4.439712 8.714474 12.666758 7.041158 8.080130 46 H 4.897772 7.386149 10.110473 3.881178 5.889360 47 H 6.780735 10.858190 14.517647 8.492885 9.729308 48 H 7.108157 9.844268 12.365988 6.147168 8.023640 6 7 8 9 10 6 N 0.000000 7 N 5.129778 0.000000 8 N 6.979078 2.254852 0.000000 9 N 7.612382 10.695545 12.765153 0.000000 10 C 3.202952 2.981014 4.423995 10.333057 0.000000 11 C 2.491290 4.471491 5.864491 10.045716 1.558402 12 C 3.549751 2.430094 3.603318 10.350710 1.548989 13 C 4.651889 3.361886 4.203073 11.779271 1.536036 14 C 3.034391 5.406964 6.926058 10.127388 2.553754 15 C 1.297330 4.929583 6.487170 8.869376 2.546889 16 C 5.509285 4.204513 4.387971 12.884799 2.574380 17 C 5.475410 3.645493 4.511195 12.166786 2.548320 18 C 1.379249 6.026445 7.801359 6.864872 4.410776 19 C 6.842163 5.098900 4.858591 14.183283 3.864266 20 C 6.814935 4.635722 4.969163 13.523101 3.842575 21 C 6.047921 2.199929 1.323503 12.297982 3.533839 22 C 2.314101 6.502033 7.984020 7.766370 4.791465 23 C 7.380461 5.253586 5.111373 14.448935 4.328487 24 C 2.458085 6.737519 8.667965 5.389379 5.515253 25 C 6.440119 1.321899 1.355336 11.800252 4.085014 26 C 3.735951 7.973023 9.819360 4.831778 6.818190 27 C 2.840965 6.460108 8.564241 4.832480 5.545655 28 C 4.873690 8.819297 10.745408 3.509287 7.911208 29 C 4.223580 7.473464 9.607345 3.509909 6.839706 30 C 5.069438 8.597525 10.649649 2.595194 7.921437 31 C 6.470616 9.728271 11.796035 1.159968 9.242857 32 H 3.327891 4.961274 5.978554 10.939912 2.140847 33 H 2.962012 2.720156 4.199041 9.364972 2.164534 34 H 3.988894 3.304957 3.917119 10.994492 2.197697 35 H 2.807886 5.334175 7.110237 9.346154 2.829649 36 H 4.068379 5.512156 6.830549 11.090804 2.771193 37 H 3.275128 6.411631 7.883621 10.194406 3.500348 38 H 3.768741 1.993186 4.083139 9.650503 1.934901 39 H 5.246336 3.541916 4.828564 11.462950 2.713066 40 H 7.577761 5.921307 5.385463 15.026305 4.725859 41 H 7.554434 5.219742 5.571417 13.929279 4.711314 42 H 6.373565 3.227732 2.152702 12.893918 3.924765 43 H 3.356631 7.350119 8.731321 7.731065 5.807646 44 H 7.161634 2.101098 2.150310 11.999131 4.923992 45 H 4.090995 8.429964 10.129665 5.633764 7.125674 46 H 2.471786 5.645055 7.815738 5.650269 4.742703 47 H 5.836447 9.800389 11.667018 3.491822 8.899237 48 H 4.855993 7.557765 9.745990 3.492574 7.152550 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526669 2.528298 0.000000 14 C 1.532137 3.910753 3.075947 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167464 3.088192 1.393861 3.839515 4.492047 17 C 3.566391 3.638964 1.394844 3.627523 4.912190 18 C 3.672706 4.410177 5.889772 4.293180 2.217647 19 C 4.448059 4.387809 2.448925 4.862414 5.831684 20 C 4.744010 4.798509 2.438489 4.688922 6.168098 21 C 4.829582 2.528447 3.456212 6.032822 5.413411 22 C 3.915481 4.550158 6.181600 4.770556 2.436343 23 C 5.075364 5.073682 2.792551 5.194224 6.529099 24 C 4.940781 5.521552 7.020499 5.352443 3.585840 25 C 5.612395 3.475025 4.082600 6.531209 6.171629 26 C 6.159976 6.701167 8.326031 6.588375 4.722531 27 C 5.225217 5.707726 7.007941 5.441409 4.126024 28 C 7.353709 7.814485 9.423590 7.673782 5.972424 29 C 6.586578 6.977901 8.276312 6.709256 5.510733 30 C 7.537882 7.935801 9.402840 7.727190 6.302619 31 C 8.918587 9.259326 10.704520 9.041185 7.719751 32 H 1.093397 2.820926 2.634700 2.149549 2.110314 33 H 2.842380 1.091654 3.462398 4.183615 2.624180 34 H 2.746185 1.089004 2.863491 4.224629 3.071143 35 H 2.167379 4.190729 3.542109 1.090530 2.755186 36 H 2.171114 4.245630 2.704917 1.092567 3.447440 37 H 2.163717 4.705998 4.018390 1.092479 2.726328 38 H 3.224361 2.424005 2.714045 3.780123 3.754695 39 H 3.753459 3.880687 2.130287 3.631860 4.938103 40 H 5.161228 5.067865 3.424289 5.643470 6.474514 41 H 5.624892 5.706662 3.422489 5.391194 7.023712 42 H 4.987563 2.864246 3.752439 6.271971 5.568174 43 H 4.950375 5.420828 7.181150 5.813844 3.495998 44 H 6.467619 4.458131 4.880611 7.254559 7.021230 45 H 6.338679 6.919264 8.607016 6.861759 4.846115 46 H 4.581842 5.060366 6.146623 4.726515 3.725671 47 H 8.289197 8.740386 10.414989 8.629809 6.866145 48 H 7.053626 7.377287 8.511994 7.063653 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630166 6.796353 0.000000 19 C 1.383853 2.783011 7.991903 0.000000 20 C 2.756147 1.390698 8.135187 2.424581 0.000000 21 C 3.510808 4.147650 6.837603 4.230588 4.780740 22 C 6.655098 7.280237 1.367515 8.010439 8.550312 23 C 2.364938 2.384115 8.634954 1.385979 1.384980 24 C 7.899965 7.769309 1.475714 9.253526 9.142165 25 C 4.683052 4.173650 7.310897 5.294681 4.836398 26 C 9.123615 9.133861 2.510061 10.488920 10.501118 27 C 8.072763 7.528437 2.483907 9.379316 8.906621 28 C 10.312713 10.122464 3.780504 11.670734 11.502610 29 C 9.391434 8.693882 3.763537 10.679780 10.060433 30 C 10.434088 9.927442 4.269713 11.758890 11.304738 31 C 11.781761 11.146783 5.704916 13.091555 12.513628 32 H 2.751935 3.850039 4.310124 3.981669 4.820210 33 H 4.138131 4.472480 3.618147 5.461285 5.724492 34 H 2.923805 4.160704 4.696603 4.203027 5.158409 35 H 4.565811 3.833893 4.109531 5.587762 4.990380 36 H 3.377859 3.005268 5.356394 4.164664 3.854502 37 H 4.558898 4.630800 4.321860 5.527172 5.584724 38 H 3.997522 2.873335 4.912425 5.045681 4.187603 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865394 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901716 3.399786 1.083112 42 H 3.411886 4.633982 7.088794 4.058783 5.147519 43 H 7.572317 8.317318 2.212292 8.917382 9.574535 44 H 5.567546 4.712731 8.037131 6.062620 5.266675 45 H 9.261733 9.535061 2.740362 10.627617 10.875137 46 H 7.295573 6.557466 2.672964 8.559982 7.927312 47 H 11.252213 11.157552 4.654904 12.617880 12.535410 48 H 9.716647 8.764516 4.630724 10.951161 10.098774 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793595 8.843797 0.000000 24 C 7.841094 2.537993 9.782994 0.000000 25 C 2.091132 7.715556 5.337643 8.014474 0.000000 26 C 8.966691 3.031833 11.090271 1.400496 9.217576 27 C 7.909604 3.763455 9.720904 1.400251 7.721127 28 C 9.996790 4.411924 12.188678 2.421671 10.036153 29 C 9.057072 4.946485 10.951173 2.421943 8.675961 30 C 10.038480 5.208142 12.127049 2.794186 9.791533 31 C 11.270287 6.619394 13.398711 4.229411 10.871855 32 H 4.832635 4.221261 4.845963 5.693921 5.970432 33 H 3.239214 3.840988 6.110761 4.615173 3.884414 34 H 2.644660 4.517350 5.147149 5.954828 4.136158 35 H 6.343076 4.880190 5.736303 4.917823 6.513308 36 H 6.020103 5.791846 4.338291 6.412954 6.495583 37 H 6.910557 4.657279 5.956022 5.393527 7.551898 38 H 3.705123 5.655949 5.087988 5.587547 3.185206 39 H 4.597527 7.261055 3.369265 7.389142 4.185263 40 H 4.720461 8.515660 2.161347 9.973182 6.024617 41 H 5.585720 9.420156 2.144185 9.811620 5.311004 42 H 1.080328 6.933986 4.875574 8.211471 3.150495 43 H 7.625577 1.079879 9.813996 2.942751 8.520074 44 H 3.135364 8.552921 5.900892 8.604865 1.080400 45 H 9.182654 2.744866 11.344053 2.162148 9.658313 46 H 7.219856 4.025236 8.806442 2.146489 6.912300 47 H 10.896998 5.075219 13.184302 3.404368 10.998717 48 H 9.324352 5.884772 11.092345 3.404938 8.705230 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720027 3.720405 2.453960 2.454233 1.435226 32 H 6.804010 6.148834 8.073796 7.527299 8.390853 33 H 5.755531 4.825328 6.829765 6.063715 6.962615 34 H 7.021061 6.359754 8.228094 7.669692 8.514539 35 H 6.211731 4.761093 7.162931 5.941625 7.047806 36 H 7.669640 6.422075 8.738489 7.660670 8.735800 37 H 6.492809 5.654265 7.607144 6.900907 7.786362 38 H 6.947014 5.176075 7.788312 6.252135 7.487570 39 H 8.782171 6.970299 9.663033 8.043090 9.335700 40 H 11.150577 10.206528 12.381118 11.534243 12.557953 41 H 11.193355 9.448695 12.122112 10.523904 11.818875 42 H 9.268748 8.446056 10.381086 9.651186 10.555518 43 H 2.929753 4.299348 4.258229 5.300101 5.283164 44 H 9.811680 8.161002 10.522957 8.996692 10.151466 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276885 3.312131 0.000000 34 H 9.878774 2.593869 1.778320 0.000000 35 H 8.297158 3.058463 4.282388 4.730454 0.000000 36 H 10.023454 2.492838 4.743553 4.531052 1.775913 37 H 9.105281 2.474574 4.897815 4.856651 1.774434 38 H 8.654433 4.034883 2.571811 3.478961 3.480632 39 H 10.486086 4.305560 4.508530 4.617699 3.518804 40 H 13.917323 4.512087 6.141391 4.678331 6.463639 41 H 12.964222 5.796007 6.571737 6.158337 5.545983 42 H 11.835594 4.756165 3.632467 2.540783 6.741880 43 H 6.623133 5.156666 4.671490 5.291635 5.938291 44 H 11.136577 6.907503 4.774628 5.187817 7.120296 45 H 4.583694 6.828599 6.010737 7.074238 6.644169 46 H 4.597578 5.588903 4.280112 5.824710 3.959170 47 H 2.675653 8.947843 7.744557 9.086259 8.163121 48 H 2.675797 8.059324 6.514302 8.172732 6.186822 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979334 4.815206 0.000000 39 H 3.149874 4.689409 2.394786 0.000000 40 H 4.973098 6.181377 6.023020 4.948314 0.000000 41 H 4.518766 6.285525 4.734766 2.494156 4.297952 42 H 6.246230 7.042835 4.522369 5.255223 4.316969 43 H 6.830492 5.623949 6.644434 8.318929 9.355295 44 H 7.183242 8.308086 3.709121 4.560084 6.823433 45 H 7.949817 6.655648 7.499261 9.293984 11.201523 46 H 5.630136 5.099346 4.217362 5.943319 9.439487 47 H 9.706600 8.493284 8.834659 10.723925 13.291020 48 H 7.930845 7.348447 6.307327 8.008297 11.862897 41 42 43 44 45 41 H 0.000000 42 H 6.043165 0.000000 43 H 10.463365 7.604958 0.000000 44 H 5.541771 4.166382 9.360421 0.000000 45 H 11.636930 9.362778 2.295602 10.334127 0.000000 46 H 8.425454 7.825547 4.765769 7.322156 4.294798 47 H 13.175186 11.234702 4.715169 11.495742 2.455000 48 H 10.459435 10.012077 6.316032 8.902733 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833682 0.0627306 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0287727344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9866526006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2383 721. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000574 -0.000003325 -0.000002389 2 9 0.000000459 -0.000002235 -0.000000467 3 9 -0.000000296 0.000001887 0.000000417 4 8 -0.000000267 0.000001874 0.000000519 5 7 0.000000016 -0.000000734 0.000003161 6 7 0.000000144 -0.000000315 -0.000001669 7 7 0.000000282 0.000000513 0.000003388 8 7 0.000000252 -0.000000903 0.000005739 9 7 -0.000000055 0.000001835 -0.000000631 10 6 0.000000114 0.000000066 0.000000133 11 6 0.000000069 -0.000000418 -0.000001791 12 6 0.000000243 -0.000001470 0.000001610 13 6 0.000000045 0.000000772 0.000000267 14 6 -0.000000292 0.000001102 -0.000002954 15 6 -0.000000052 -0.000001347 -0.000001490 16 6 -0.000000111 -0.000000651 0.000000186 17 6 -0.000000462 0.000002295 0.000000390 18 6 0.000000292 -0.000001545 -0.000001687 19 6 0.000000026 -0.000000211 -0.000000053 20 6 -0.000000574 0.000002793 0.000000679 21 6 0.000000165 -0.000001255 0.000004281 22 6 0.000000426 -0.000003006 -0.000002038 23 6 -0.000000164 0.000001552 0.000000244 24 6 0.000000118 -0.000000787 -0.000001439 25 6 -0.000000038 0.000000342 0.000005616 26 6 0.000000285 -0.000001570 -0.000001859 27 6 -0.000000111 0.000000832 -0.000000835 28 6 0.000000220 -0.000000962 -0.000001875 29 6 0.000000022 0.000001556 -0.000000504 30 6 0.000000011 0.000000618 -0.000001127 31 6 -0.000000927 0.000001219 -0.000000380 32 1 0.000000162 -0.000001319 -0.000002141 33 1 0.000000190 -0.000001330 0.000001501 34 1 0.000000453 -0.000002526 0.000001132 35 1 -0.000000430 0.000002112 -0.000002617 36 1 -0.000000403 0.000001706 -0.000003000 37 1 -0.000000234 0.000000690 -0.000004286 38 1 -0.000000156 0.000001795 0.000001783 39 1 -0.000000586 0.000003313 0.000000765 40 1 0.000000217 -0.000001183 -0.000000231 41 1 -0.000000653 0.000004092 0.000000914 42 1 0.000000629 -0.000002753 0.000003589 43 1 0.000000660 -0.000004279 -0.000002233 44 1 -0.000000129 0.000001509 0.000006330 45 1 0.000000456 -0.000002913 -0.000002528 46 1 -0.000000296 0.000001609 -0.000000437 47 1 0.000000209 -0.000001764 -0.000002045 48 1 -0.000000499 0.000002722 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000144 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 9.09D-13 DEPred=-1.72D-11 R=-5.29D-02 Trust test=-5.29D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.64943085D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826026D-03 Quartic linear search produced a step of -0.50665. Iteration 1 RMS(Cart)= 0.00004905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 -0.00000 0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 -0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 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-0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 -0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 -0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 -0.00000 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-0.00000 -0.00223 D100 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 -0.00001 -0.00001 -3.13059 D102 0.02417 -0.00000 -0.00000 -0.00001 -0.00001 0.02417 D103 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13273 0.00000 0.00000 0.00001 0.00001 3.13274 D106 -0.00637 0.00000 0.00000 0.00001 0.00001 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.501254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702619 2.596024 2 9 0 -3.549736 -0.996935 1.767323 3 9 0 -6.992066 -0.956256 -1.398034 4 8 0 -0.814859 0.235617 -1.266427 5 7 0 -2.118007 2.018924 0.700419 6 7 0 1.555449 -1.053170 0.250006 7 7 0 -1.848192 2.725559 -0.421926 8 7 0 -3.657576 3.572035 0.624003 9 7 0 8.632080 0.992223 -1.669894 10 6 0 -1.513920 -0.222727 -0.135140 11 6 0 -0.878886 -1.581450 0.288207 12 6 0 -1.366042 0.817234 1.003270 13 6 0 -2.998720 -0.432968 -0.467664 14 6 0 -0.818765 -2.562040 -0.887494 15 6 0 0.489170 -1.409242 0.897560 16 6 0 -3.943086 -0.804528 0.487828 17 6 0 -3.470895 -0.248755 -1.767167 18 6 0 2.658565 -0.984786 1.075105 19 6 0 -5.286270 -0.986600 0.208978 20 6 0 -4.810132 -0.420905 -2.100108 21 6 0 -3.202422 2.529631 1.300678 22 6 0 2.416981 -1.301263 2.383377 23 6 0 -5.695602 -0.786915 -1.100034 24 6 0 3.953524 -0.574079 0.498795 25 6 0 -2.798491 3.644443 -0.421782 26 6 0 5.151764 -0.726313 1.207622 27 6 0 3.989678 -0.017024 -0.785372 28 6 0 6.357030 -0.323114 0.655858 29 6 0 5.189585 0.387675 -1.348634 30 6 0 6.378894 0.237050 -0.626872 31 6 0 7.624979 0.654424 -1.203884 32 1 0 -1.530679 -1.998290 1.060818 33 1 0 -0.311725 1.081050 1.105865 34 1 0 -1.733449 0.429167 1.952135 35 1 0 -0.159695 -2.178698 -1.667194 36 1 0 -1.814749 -2.714471 -1.309968 37 1 0 -0.436465 -3.527448 -0.547871 38 1 0 -1.011857 1.182614 -1.366721 39 1 0 -2.757876 0.030856 -2.532849 40 1 0 -5.983269 -1.271840 0.986474 41 1 0 -5.164113 -0.275475 -3.113360 42 1 0 -3.611543 2.120411 2.212964 43 1 0 3.101840 -1.308135 3.218279 44 1 0 -2.866400 4.390503 -1.200273 45 1 0 5.152426 -1.174131 2.195102 46 1 0 3.063260 0.096670 -1.335583 47 1 0 7.280167 -0.445752 1.210621 48 1 0 5.209137 0.820660 -2.342286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447536 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600382 4.266424 6.292517 0.000000 5 N 5.073543 3.504788 6.083721 2.957509 0.000000 6 N 2.560130 5.326193 8.705484 3.094980 4.809877 7 N 5.960937 4.641662 6.400624 2.825026 1.353436 8 N 7.158798 4.711083 5.976025 4.773516 2.188211 9 N 9.348244 12.812800 15.747521 9.485773 11.056078 10 C 3.851191 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108517 6.372225 2.392220 3.829887 12 C 3.662983 2.939984 6.368963 2.406991 1.449562 13 C 5.014517 2.369989 4.133549 2.419561 2.855145 14 C 3.920979 4.117743 6.399128 2.823205 5.019436 15 C 1.745161 4.152017 7.838613 3.014779 4.311446 16 C 5.233938 1.352351 3.588283 3.734316 3.368678 17 C 6.250860 3.613670 3.610466 2.745885 3.614092 18 C 2.534430 6.246784 9.962526 4.363121 5.654936 19 C 6.542091 2.333260 2.343746 4.864581 4.394608 20 C 7.399411 4.108215 2.353794 4.133794 4.587293 21 C 5.942298 3.574221 5.813421 4.189628 1.340555 22 C 1.715644 6.006151 10.146343 5.111542 5.867036 23 C 7.497143 3.587561 1.341007 4.989480 4.890149 24 C 3.981741 7.621475 11.115303 5.148698 6.605135 25 C 7.097836 5.186419 6.301236 4.033400 2.089188 26 C 4.705953 8.723680 12.422356 6.530453 7.787371 27 C 4.968843 8.019927 11.038850 4.835164 6.607305 28 C 6.079921 9.991666 13.521010 7.446029 8.792802 29 C 6.287150 9.380941 12.255661 6.006931 7.762763 30 C 6.759634 10.287496 13.446236 7.222127 8.782603 31 C 8.190716 11.680296 14.706802 8.450455 10.020679 32 H 2.775463 2.361875 6.079354 3.304362 4.075887 33 H 3.335186 3.903878 7.419372 2.568204 2.075246 34 H 3.345017 2.316640 6.387182 3.352672 2.059613 35 H 4.387735 4.968385 6.946086 2.533529 5.201981 36 H 4.787808 3.928082 5.468427 3.115235 5.151568 37 H 3.827757 4.632070 7.092934 3.849696 5.928580 38 H 5.213104 4.584048 6.351272 0.972456 2.489187 39 H 6.457840 4.491645 4.493391 2.328319 3.849139 40 H 6.948551 2.570484 2.608283 5.836133 5.084409 41 H 8.352197 5.191126 2.597541 4.752724 5.393323 42 H 5.821943 3.149645 5.825214 4.845622 2.128084 43 H 2.452565 6.815099 11.105004 6.151121 6.682496 44 H 8.044086 6.188543 6.756336 4.634251 3.130033 45 H 4.439709 8.714471 12.666759 7.041169 8.080153 46 H 4.897777 7.386184 10.110497 3.881223 5.889473 47 H 6.780733 10.858201 14.517657 8.492908 9.729369 48 H 7.108160 9.844308 12.366019 6.147217 8.023773 6 7 8 9 10 6 N 0.000000 7 N 5.129820 0.000000 8 N 6.979114 2.254853 0.000000 9 N 7.612381 10.695699 12.765306 0.000000 10 C 3.202967 2.981002 4.424001 10.333096 0.000000 11 C 2.491290 4.471483 5.864493 10.045717 1.558402 12 C 3.549779 2.430093 3.603318 10.350790 1.548989 13 C 4.651899 3.361860 4.203080 11.779306 1.536036 14 C 3.034385 5.406956 6.926063 10.127360 2.553754 15 C 1.297330 4.929593 6.487177 8.869376 2.546892 16 C 5.509290 4.204491 4.387979 12.884832 2.574380 17 C 5.475418 3.645460 4.511206 12.166819 2.548321 18 C 1.379250 6.026493 7.801394 6.864872 4.410789 19 C 6.842166 5.098876 4.858605 14.183313 3.864265 20 C 6.814941 4.635689 4.969178 13.523131 3.842576 21 C 6.047951 2.199929 1.323503 12.298103 3.533849 22 C 2.314101 6.502055 7.984026 7.766372 4.791467 23 C 7.380464 5.253557 5.111389 14.448964 4.328487 24 C 2.458086 6.737599 8.668032 5.389379 5.515275 25 C 6.440160 1.321899 1.355337 11.800424 4.085008 26 C 3.735953 7.973094 9.819413 4.831777 6.818207 27 C 2.840964 6.460230 8.564355 4.832479 5.545692 28 C 4.873692 8.819392 10.745488 3.509286 7.911232 29 C 4.223579 7.473606 9.607481 3.509909 6.839746 30 C 5.069438 8.597652 10.649768 2.595193 7.921471 31 C 6.470616 9.728414 11.796172 1.159968 9.242894 32 H 3.327890 4.961259 5.978547 10.939910 2.140846 33 H 2.962049 2.720162 4.199037 9.365062 2.164533 34 H 3.988912 3.304958 3.917119 10.994559 2.197699 35 H 2.807880 5.334177 7.110252 9.346125 2.829652 36 H 4.068375 5.512137 6.830550 11.090778 2.771192 37 H 3.275115 6.411625 7.883623 10.194355 3.500348 38 H 3.768766 1.993182 4.083154 9.650579 1.934901 39 H 5.246348 3.541884 4.828573 11.462984 2.713068 40 H 7.577762 5.921288 5.385476 15.026334 4.725859 41 H 7.554440 5.219708 5.571433 13.929307 4.711315 42 H 6.373588 3.227732 2.152703 12.894018 3.924782 43 H 3.356631 7.350142 8.731325 7.731070 5.807647 44 H 7.161678 2.101098 2.150310 11.999328 4.923983 45 H 4.090999 8.430010 10.129688 5.633762 7.125683 46 H 2.471784 5.645191 7.815867 5.650269 4.742747 47 H 5.836449 9.800478 11.667089 3.491820 8.899257 48 H 4.855991 7.557931 9.746155 3.492575 7.152597 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167456 3.088195 1.393861 3.839498 4.492044 17 C 3.566391 3.638965 1.394844 3.627520 4.912191 18 C 3.672707 4.410204 5.889781 4.293175 2.217647 19 C 4.448051 4.387814 2.448925 4.862393 5.831679 20 C 4.744007 4.798510 2.438489 4.688913 6.168098 21 C 4.829586 2.528447 3.456230 6.032830 5.413417 22 C 3.915481 4.550163 6.181602 4.770557 2.436343 23 C 5.075358 5.073685 2.792551 5.194207 6.529096 24 C 4.940782 5.521596 7.020517 5.352432 3.585841 25 C 5.612390 3.475024 4.082583 6.531205 6.171638 26 C 6.159978 6.701200 8.326045 6.588370 4.722532 27 C 5.225219 5.707798 7.007971 5.441384 4.126025 28 C 7.353710 7.814532 9.423610 7.673771 5.972426 29 C 6.586580 6.977980 8.276346 6.709228 5.510735 30 C 7.537884 7.935869 9.402868 7.727169 6.302620 31 C 8.918587 9.259400 10.704552 9.041160 7.719751 32 H 1.093397 2.820921 2.634698 2.149548 2.110313 33 H 2.842384 1.091653 3.462396 4.183621 2.624192 34 H 2.746183 1.089004 2.863498 4.224626 3.071142 35 H 2.167379 4.190735 3.542105 1.090530 2.755187 36 H 2.171114 4.245627 2.704906 1.092567 3.447441 37 H 2.163717 4.705998 4.018382 1.092479 2.726329 38 H 3.224363 2.424007 2.714044 3.780129 3.754700 39 H 3.753463 3.880687 2.130288 3.631866 4.938107 40 H 5.161217 5.067870 3.424289 5.643446 6.474509 41 H 5.624891 5.706663 3.422490 5.391188 7.023712 42 H 4.987572 2.864246 3.752475 6.271985 5.568176 43 H 4.950374 5.420833 7.181151 5.813845 3.495997 44 H 6.467612 4.458130 4.880584 7.254550 7.021239 45 H 6.338682 6.919279 8.607022 6.861765 4.846117 46 H 4.581844 5.060451 6.146658 4.726483 3.725673 47 H 8.289199 8.740427 10.415005 8.629801 6.866146 48 H 7.053627 7.377380 8.512034 7.063617 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796362 0.000000 19 C 1.383854 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135194 2.424581 0.000000 21 C 3.510829 4.147672 6.837630 4.230616 4.780767 22 C 6.655097 7.280239 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634958 1.385979 1.384979 24 C 7.899980 7.769325 1.475714 9.253538 9.142178 25 C 4.683036 4.173629 7.310943 5.294663 4.836375 26 C 9.123624 9.133875 2.510061 10.488927 10.501130 27 C 8.072790 7.528464 2.483908 9.379340 8.906644 28 C 10.312729 10.122484 3.780505 11.670747 11.502626 29 C 9.391465 8.693913 3.763538 10.679809 10.060460 30 C 10.434114 9.927468 4.269714 11.758913 11.304762 31 C 11.781790 11.146813 5.704916 13.091581 12.513654 32 H 2.751926 3.850040 4.310123 3.981660 4.820208 33 H 4.138134 4.472477 3.618184 5.461289 5.724491 34 H 2.923815 4.160710 4.696619 4.203039 5.158418 35 H 4.565798 3.833890 4.109528 5.587744 4.990372 36 H 3.377836 3.005263 5.356391 4.164636 3.854489 37 H 4.558877 4.630796 4.321851 5.527146 5.584713 38 H 3.997523 2.873333 4.912447 5.045684 4.187604 39 H 3.350683 1.082981 6.586858 3.865955 2.145485 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901722 3.399786 1.083112 42 H 3.411932 4.634023 7.088810 4.058841 5.147571 43 H 7.572316 8.317319 2.212293 8.917380 9.574535 44 H 5.567521 4.712696 8.037183 6.062590 5.266635 45 H 9.261735 9.535070 2.740363 10.627617 10.875143 46 H 7.295606 6.557497 2.672965 8.560011 7.927338 47 H 11.252225 11.157570 4.654904 12.617890 12.535425 48 H 9.716685 8.764552 4.630725 10.951197 10.098807 21 22 23 24 25 21 C 0.000000 22 C 6.886630 0.000000 23 C 4.793625 8.843796 0.000000 24 C 7.841147 2.537993 9.783005 0.000000 25 C 2.091132 7.715574 5.337622 8.014555 0.000000 26 C 8.966730 3.031832 11.090280 1.400496 9.217647 27 C 7.909700 3.763458 9.720926 1.400251 7.721254 28 C 9.996852 4.411925 12.188692 2.421671 10.036253 29 C 9.057185 4.946488 10.951199 2.421943 8.676113 30 C 10.038575 5.208144 12.127071 2.794186 9.791669 31 C 11.270397 6.619396 13.398737 4.229411 10.872011 32 H 4.832632 4.221260 4.845957 5.693920 5.970418 33 H 3.239207 3.841002 6.110762 4.615229 3.884416 34 H 2.644660 4.517348 5.147160 5.954860 4.136157 35 H 6.343091 4.880193 5.736288 4.917812 6.513314 36 H 6.020109 5.791847 4.338268 6.412945 6.495568 37 H 6.910561 4.657282 5.956000 5.393505 7.551893 38 H 3.705138 5.655954 5.087990 5.587587 3.185212 39 H 4.597545 7.261058 3.369265 7.389161 4.185243 40 H 4.720489 8.515657 2.161347 9.973192 6.024603 41 H 5.585748 9.420157 2.144185 9.811632 5.310980 42 H 1.080328 6.933974 4.875634 8.211510 3.150494 43 H 7.625573 1.079879 9.813995 2.942753 8.520093 44 H 3.135364 8.552945 5.900855 8.604956 1.080400 45 H 9.182665 2.744862 11.344055 2.162148 9.658355 46 H 7.219968 4.025240 8.806468 2.146489 6.912442 47 H 10.897050 5.075218 13.184313 3.404368 10.998809 48 H 9.324489 5.884775 11.092377 3.404938 8.705412 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453959 2.454232 1.435225 32 H 6.804007 6.148835 8.073794 7.527299 8.390852 33 H 5.755574 4.825414 6.829823 6.063806 6.962694 34 H 7.021082 6.359812 8.228129 7.669758 8.514593 35 H 6.211730 4.761065 7.162923 5.941594 7.047784 36 H 7.669637 6.422055 8.738479 7.660645 8.735782 37 H 6.492797 5.654222 7.607121 6.900858 7.786322 38 H 6.947047 5.176142 7.788358 6.252210 7.487634 39 H 8.782188 6.970326 9.663056 8.043122 9.335729 40 H 11.150582 10.206551 12.381129 11.534270 12.557975 41 H 11.193367 9.448715 12.122129 10.523929 11.818897 42 H 9.268770 8.446135 10.381128 9.651279 10.555593 43 H 2.929752 4.299354 4.258230 5.300107 5.283168 44 H 9.811764 8.161142 10.523072 8.996862 10.151622 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276970 3.312132 0.000000 34 H 9.878835 2.593861 1.778320 0.000000 35 H 8.297132 3.058462 4.282397 4.730455 0.000000 36 H 10.023431 2.492837 4.743554 4.531047 1.775913 37 H 9.105235 2.474572 4.897822 4.856645 1.774434 38 H 8.654504 4.034882 2.571805 3.478964 3.480643 39 H 10.486118 4.305565 4.508525 4.617704 3.518811 40 H 13.917349 4.512075 6.141397 4.678344 6.463618 41 H 12.964247 5.796007 6.571734 6.158345 5.545976 42 H 11.835683 4.756168 3.632455 2.540782 6.741900 43 H 6.623137 5.156664 4.671502 5.291631 5.938294 44 H 11.136756 6.907486 4.774632 5.187816 7.120300 45 H 4.583692 6.828597 6.010760 7.074240 6.644179 46 H 4.597578 5.588906 4.280210 5.824780 3.959129 47 H 2.675653 8.947839 7.744607 9.086287 8.163117 48 H 2.675796 8.059325 6.514405 8.172810 6.186781 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815213 0.000000 39 H 3.149880 4.689415 2.394782 0.000000 40 H 4.973067 6.181345 6.023024 4.948314 0.000000 41 H 4.518757 6.285517 4.734765 2.494155 4.297952 42 H 6.246247 7.042843 4.522386 5.255257 4.317028 43 H 6.830494 5.623952 6.644438 8.318932 9.355292 44 H 7.183221 8.308078 3.709122 4.560051 6.823406 45 H 7.949823 6.655652 7.499281 9.293998 11.201520 46 H 5.630110 5.099294 4.217442 5.943349 9.439516 47 H 9.706593 8.493265 8.834700 10.723947 13.291028 48 H 7.930813 7.348387 6.307416 8.008333 11.862932 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463365 7.604939 0.000000 44 H 5.541727 4.166382 9.360447 0.000000 45 H 11.636938 9.362771 2.295594 10.334181 0.000000 46 H 8.425476 7.825644 4.765776 7.322307 4.294798 47 H 13.175201 11.234734 4.715168 11.495851 2.454999 48 H 10.459464 10.012195 6.316039 8.902936 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833695 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0266308043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845107213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000429 -0.000003260 -0.000002171 2 9 0.000000313 -0.000002221 -0.000000344 3 9 -0.000000288 0.000001980 0.000000453 4 8 -0.000000289 0.000001306 0.000000680 5 7 0.000000242 -0.000001085 0.000003061 6 7 0.000000053 -0.000000427 -0.000001492 7 7 -0.000000334 0.000000447 0.000004373 8 7 0.000000094 -0.000000863 0.000005216 9 7 -0.000000606 0.000002028 -0.000000398 10 6 -0.000000078 0.000000236 0.000000165 11 6 -0.000000022 -0.000000384 -0.000001645 12 6 0.000000277 -0.000001079 0.000001466 13 6 -0.000000173 0.000000598 -0.000000064 14 6 -0.000000219 0.000001137 -0.000003064 15 6 0.000000288 -0.000001266 -0.000001932 16 6 0.000000132 -0.000000405 -0.000000099 17 6 -0.000000218 0.000002242 0.000000767 18 6 0.000000059 -0.000001368 -0.000001792 19 6 0.000000168 -0.000000117 0.000000162 20 6 -0.000000403 0.000002762 0.000000603 21 6 0.000000630 -0.000001764 0.000004004 22 6 0.000000601 -0.000003373 -0.000002112 23 6 -0.000000417 0.000001557 0.000000273 24 6 0.000000155 -0.000000779 -0.000001492 25 6 0.000000228 0.000000998 0.000005459 26 6 0.000000302 -0.000001848 -0.000002006 27 6 -0.000000174 0.000000988 -0.000000883 28 6 0.000000018 -0.000001161 -0.000001408 29 6 -0.000000589 0.000001545 -0.000000533 30 6 -0.000000264 0.000000698 -0.000000959 31 6 0.000000381 0.000001270 -0.000000939 32 1 0.000000206 -0.000001319 -0.000002068 33 1 0.000000349 -0.000001526 0.000001668 34 1 0.000000400 -0.000002453 0.000000941 35 1 -0.000000391 0.000002110 -0.000002678 36 1 -0.000000305 0.000001700 -0.000002951 37 1 -0.000000193 0.000000690 -0.000004333 38 1 -0.000000402 0.000001767 0.000001834 39 1 -0.000000497 0.000003241 0.000000750 40 1 0.000000138 -0.000001101 -0.000000189 41 1 -0.000000707 0.000004086 0.000000855 42 1 0.000000476 -0.000002791 0.000003633 43 1 0.000000711 -0.000004202 -0.000002248 44 1 -0.000000128 0.000001645 0.000006396 45 1 0.000000456 -0.000003035 -0.000002503 46 1 -0.000000241 0.000001602 -0.000000413 47 1 0.000000309 -0.000001758 -0.000002029 48 1 -0.000000478 0.000002953 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000146 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.55D-12 DEPred=-8.50D-11 R= 5.35D-02 Trust test= 5.35D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.35803154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826018D-03 Quartic linear search produced a step of -0.47651. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 -0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 -0.00000 0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 -0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 0.00000 1.85608 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 -0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 -0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 -0.00000 0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 0.00000 -0.00000 2.08464 A65 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 -0.00000 0.00000 -0.00000 2.07761 A74 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 -0.00000 0.00000 0.00000 2.08857 A76 2.09913 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.275609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702644 2.596024 2 9 0 -3.549740 -0.996910 1.767332 3 9 0 -6.992072 -0.956227 -1.398024 4 8 0 -0.814856 0.235589 -1.266432 5 7 0 -2.117984 2.018918 0.700407 6 7 0 1.555443 -1.053188 0.250006 7 7 0 -1.848159 2.725550 -0.421937 8 7 0 -3.657538 3.572043 0.623986 9 7 0 8.632052 0.992295 -1.669881 10 6 0 -1.513917 -0.222743 -0.135142 11 6 0 -0.878892 -1.581468 0.288210 12 6 0 -1.366029 0.817223 1.003263 13 6 0 -2.998720 -0.432974 -0.467663 14 6 0 -0.818776 -2.562062 -0.887488 15 6 0 0.489166 -1.409264 0.897562 16 6 0 -3.943089 -0.804511 0.487835 17 6 0 -3.470892 -0.248772 -1.767167 18 6 0 2.658560 -0.984803 1.075104 19 6 0 -5.286275 -0.986571 0.208987 20 6 0 -4.810132 -0.420910 -2.100106 21 6 0 -3.202395 2.529635 1.300662 22 6 0 2.416980 -1.301286 2.383375 23 6 0 -5.695606 -0.786897 -1.100027 24 6 0 3.953515 -0.574084 0.498794 25 6 0 -2.798447 3.644445 -0.421795 26 6 0 5.151758 -0.726325 1.207614 27 6 0 3.989660 -0.017004 -0.785363 28 6 0 6.357019 -0.323108 0.655853 29 6 0 5.189563 0.387712 -1.348621 30 6 0 6.378876 0.237081 -0.626866 31 6 0 7.624956 0.654476 -1.203874 32 1 0 -1.530686 -1.998302 1.060823 33 1 0 -0.311710 1.081030 1.105858 34 1 0 -1.733440 0.429163 1.952130 35 1 0 -0.159704 -2.178726 -1.667188 36 1 0 -1.814760 -2.714489 -1.309961 37 1 0 -0.436481 -3.527472 -0.547861 38 1 0 -1.011849 1.182587 -1.366734 39 1 0 -2.757870 0.030822 -2.532852 40 1 0 -5.983278 -1.271793 0.986487 41 1 0 -5.164112 -0.275489 -3.113359 42 1 0 -3.611524 2.120418 2.212947 43 1 0 3.101840 -1.308157 3.218275 44 1 0 -2.866346 4.390507 -1.200284 45 1 0 5.152426 -1.174162 2.195085 46 1 0 3.063240 0.096695 -1.335568 47 1 0 7.280160 -0.445751 1.210611 48 1 0 5.209109 0.820716 -2.342265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754643 4.676620 0.000000 4 O 4.600385 4.266424 6.292515 0.000000 5 N 5.073547 3.504779 6.083719 2.957509 0.000000 6 N 2.560130 5.326194 8.705482 3.094971 4.809861 7 N 5.960940 4.641658 6.400631 2.825030 1.353436 8 N 7.158803 4.711071 5.976024 4.773515 2.188211 9 N 9.348243 12.812784 15.747504 9.485749 11.056015 10 C 3.851193 2.891941 5.669484 1.406618 2.467404 11 C 2.834613 3.108527 6.372228 2.392219 3.829887 12 C 3.662988 2.939979 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855146 14 C 3.920977 4.117759 6.399136 2.823202 5.019435 15 C 1.745161 4.152024 7.838615 3.014778 4.311442 16 C 5.233944 1.352351 3.588283 3.734315 3.368672 17 C 6.250860 3.613671 3.610466 2.745883 3.614098 18 C 2.534430 6.246785 9.962523 4.363114 5.654919 19 C 6.542097 2.333259 2.343746 4.864579 4.394602 20 C 7.399412 4.108216 2.353794 4.133792 4.587297 21 C 5.942303 3.574206 5.813415 4.189626 1.340555 22 C 1.715644 6.006156 10.146344 5.111540 5.867029 23 C 7.497147 3.587561 1.341007 4.989478 4.890147 24 C 3.981741 7.621470 11.115297 5.148684 6.605104 25 C 7.097839 5.186414 6.301245 4.033404 2.089188 26 C 4.705954 8.723679 12.422351 6.530441 7.787346 27 C 4.968841 8.019915 11.038838 4.835143 6.607254 28 C 6.079921 9.991661 13.521002 7.446013 8.792766 29 C 6.287148 9.380926 12.255645 6.006907 7.762705 30 C 6.759633 10.287485 13.446223 7.222106 8.782552 31 C 8.190715 11.680282 14.706787 8.450432 10.020622 32 H 2.775464 2.361889 6.079357 3.304361 4.075889 33 H 3.335188 3.903873 7.419371 2.568207 2.075247 34 H 3.345024 2.316632 6.387178 3.352672 2.059612 35 H 4.387732 4.968397 6.946093 2.533525 5.201979 36 H 4.787807 3.928100 5.468437 3.115231 5.151569 37 H 3.827753 4.632089 7.092944 3.849693 5.928580 38 H 5.213109 4.584045 6.351265 0.972456 2.489187 39 H 6.457837 4.491645 4.493392 2.328316 3.849149 40 H 6.948559 2.570483 2.608283 5.836132 5.084400 41 H 8.352196 5.191126 2.597541 4.752722 5.393330 42 H 5.821950 3.149623 5.825200 4.845618 2.128084 43 H 2.452566 6.815104 11.105005 6.151119 6.682488 44 H 8.044088 6.188541 6.756351 4.634256 3.130033 45 H 4.439711 8.714476 12.666758 7.041161 8.080141 46 H 4.897775 7.386167 10.110482 3.881197 5.889415 47 H 6.780734 10.858198 14.517650 8.492894 9.729337 48 H 7.108158 9.844288 12.366000 6.147190 8.023704 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979097 2.254852 0.000000 9 N 7.612382 10.695623 12.765224 0.000000 10 C 3.202959 2.981007 4.424002 10.333074 0.000000 11 C 2.491290 4.471486 5.864495 10.045717 1.558402 12 C 3.549765 2.430094 3.603318 10.350747 1.548989 13 C 4.651893 3.361868 4.203082 11.779285 1.536036 14 C 3.034388 5.406960 6.926065 10.127376 2.553754 15 C 1.297330 4.929589 6.487173 8.869376 2.546890 16 C 5.509289 4.204492 4.387973 12.884814 2.574380 17 C 5.475411 3.645477 4.511217 12.166798 2.548321 18 C 1.379249 6.026471 7.801374 6.864872 4.410781 19 C 6.842166 5.098878 4.858598 14.183296 3.864265 20 C 6.814935 4.635704 4.969187 13.523111 3.842575 21 C 6.047936 2.199929 1.323503 12.298036 3.533848 22 C 2.314101 6.502045 7.984019 7.766371 4.791464 23 C 7.380462 5.253565 5.111389 14.448946 4.328487 24 C 2.458086 6.737562 8.667996 5.389378 5.515263 25 C 6.440142 1.321899 1.355336 11.800336 4.085013 26 C 3.735952 7.973061 9.819383 4.831778 6.818197 27 C 2.840965 6.460171 8.564296 4.832479 5.545672 28 C 4.873691 8.819347 10.745444 3.509287 7.911219 29 C 4.223580 7.473537 9.607410 3.509909 6.839724 30 C 5.069438 8.597591 10.649704 2.595193 7.921452 31 C 6.470616 9.728344 11.796099 1.159968 9.242873 32 H 3.327891 4.961264 5.978551 10.939911 2.140846 33 H 2.962031 2.720161 4.199037 9.365013 2.164533 34 H 3.988902 3.304957 3.917118 10.994521 2.197698 35 H 2.807882 5.334178 7.110251 9.346141 2.829651 36 H 4.068377 5.512144 6.830554 11.090792 2.771192 37 H 3.275123 6.411628 7.883625 10.194386 3.500348 38 H 3.768756 1.993186 4.083153 9.650540 1.934901 39 H 5.246337 3.541906 4.828590 11.462961 2.713067 40 H 7.577764 5.921286 5.385464 15.026318 4.725859 41 H 7.554433 5.219725 5.571446 13.929287 4.711314 42 H 6.373575 3.227732 2.152702 12.893958 3.924778 43 H 3.356631 7.350131 8.731316 7.731066 5.807645 44 H 7.161660 2.101098 2.150310 11.999229 4.923989 45 H 4.090997 8.429990 10.129673 5.633764 7.125678 46 H 2.471786 5.645125 7.815801 5.650268 4.742723 47 H 5.836448 9.800437 11.667049 3.491822 8.899245 48 H 4.855993 7.557849 9.746070 3.492574 7.152572 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075943 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167462 3.088192 1.393861 3.839509 4.492047 17 C 3.566388 3.638967 1.394844 3.627516 4.912188 18 C 3.672707 4.410189 5.889775 4.293178 2.217647 19 C 4.448057 4.387810 2.448925 4.862405 5.831683 20 C 4.744006 4.798512 2.438489 4.688912 6.168096 21 C 4.829586 2.528447 3.456228 6.032829 5.413413 22 C 3.915481 4.550158 6.181600 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194214 6.529097 24 C 4.940782 5.521573 7.020507 5.352438 3.585841 25 C 5.612394 3.475025 4.082592 6.531210 6.171635 26 C 6.159977 6.701182 8.326037 6.588373 4.722531 27 C 5.225218 5.707760 7.007954 5.441398 4.126025 28 C 7.353709 7.814507 9.423598 7.673777 5.972425 29 C 6.586579 6.977938 8.276327 6.709243 5.510734 30 C 7.537883 7.935832 9.402852 7.727181 6.302620 31 C 8.918587 9.259360 10.704534 9.041174 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624186 34 H 2.746183 1.089004 2.863496 4.224627 3.071141 35 H 2.167379 4.190733 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780126 3.754700 39 H 3.753456 3.880691 2.130287 3.631854 4.938100 40 H 5.161225 5.067865 3.424289 5.643461 6.474514 41 H 5.624888 5.706665 3.422490 5.391184 7.023709 42 H 4.987570 2.864246 3.752467 6.271982 5.568173 43 H 4.950375 5.420828 7.181150 5.813846 3.495998 44 H 6.467617 4.458131 4.880597 7.254558 7.021237 45 H 6.338680 6.919270 8.607018 6.861762 4.846115 46 H 4.581843 5.060406 6.146638 4.726501 3.725673 47 H 8.289198 8.740405 10.414995 8.629806 6.866146 48 H 7.053627 7.377331 8.512011 7.063637 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796354 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510819 4.147676 6.837613 4.230605 4.780769 22 C 6.655099 7.280236 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769313 1.475714 9.253532 9.142168 25 C 4.683038 4.173649 7.310921 5.294665 4.836395 26 C 9.123620 9.133865 2.510061 10.488924 10.501121 27 C 8.072776 7.528446 2.483908 9.379327 8.906628 28 C 10.312721 10.122470 3.780504 11.670740 11.502614 29 C 9.391448 8.693893 3.763538 10.679793 10.060442 30 C 10.434100 9.927451 4.269714 11.758900 11.304746 31 C 11.781774 11.146794 5.704916 13.091566 12.513637 32 H 2.751934 3.850037 4.310124 3.981667 4.820207 33 H 4.138132 4.472480 3.618164 5.461286 5.724493 34 H 2.923809 4.160710 4.696609 4.203033 5.158417 35 H 4.565808 3.833887 4.109529 5.587755 4.990372 36 H 3.377850 3.005257 5.356392 4.164652 3.854489 37 H 4.558890 4.630792 4.321858 5.527160 5.584712 38 H 3.997518 2.873330 4.912438 5.045677 4.187599 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411914 4.634021 7.088796 4.058821 5.147566 43 H 7.572318 8.317316 2.212293 8.917383 9.574533 44 H 5.567526 4.712721 8.037159 6.062596 5.266661 45 H 9.261736 9.535062 2.740362 10.627618 10.875137 46 H 7.295589 6.557477 2.672965 8.559995 7.927320 47 H 11.252219 11.157557 4.654904 12.617885 12.535414 48 H 9.716665 8.764529 4.630725 10.951177 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793620 8.843797 0.000000 24 C 7.841117 2.537993 9.782998 0.000000 25 C 2.091132 7.715563 5.337632 8.014515 0.000000 26 C 8.966706 3.031832 11.090274 1.400496 9.217612 27 C 7.909649 3.763456 9.720912 1.400251 7.721192 28 C 9.996816 4.411924 12.188683 2.421671 10.036203 29 C 9.057124 4.946487 10.951183 2.421943 8.676037 30 C 10.038522 5.208142 12.127058 2.794186 9.791601 31 C 11.270336 6.619394 13.398721 4.229411 10.871932 32 H 4.832634 4.221261 4.845961 5.693921 5.970424 33 H 3.239208 3.840993 6.110762 4.615200 3.884415 34 H 2.644659 4.517346 5.147156 5.954842 4.136157 35 H 6.343089 4.880191 5.736295 4.917817 6.513316 36 H 6.020110 5.791848 4.338277 6.412950 6.495577 37 H 6.910562 4.657283 5.956008 5.393519 7.551898 38 H 3.705136 5.655953 5.087983 5.587569 3.185214 39 H 4.597554 7.261052 3.369265 7.389146 4.185269 40 H 4.720474 8.515662 2.161347 9.973189 6.024600 41 H 5.585753 9.420154 2.144185 9.811622 5.311004 42 H 1.080328 6.933972 4.875620 8.211484 3.150495 43 H 7.625567 1.079879 9.813996 2.942752 8.520081 44 H 3.135364 8.552932 5.900871 8.604913 1.080400 45 H 9.182655 2.744864 11.344053 2.162148 9.658334 46 H 7.219909 4.025238 8.806452 2.146489 6.912372 47 H 10.897018 5.075218 13.184306 3.404368 10.998762 48 H 9.324416 5.884773 11.092357 3.404938 8.705321 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804009 6.148835 8.073796 7.527299 8.390853 33 H 5.755551 4.825369 6.829792 6.063758 6.962652 34 H 7.021069 6.359781 8.228109 7.669723 8.514563 35 H 6.211729 4.761079 7.162927 5.941611 7.047795 36 H 7.669639 6.422065 8.738484 7.660658 8.735792 37 H 6.492806 5.654248 7.607136 6.900888 7.786346 38 H 6.947033 5.176109 7.788337 6.252173 7.487603 39 H 8.782174 6.970307 9.663039 8.043100 9.335709 40 H 11.150581 10.206539 12.381125 11.534256 12.557964 41 H 11.193356 9.448700 12.122116 10.523911 11.818881 42 H 9.268751 8.446090 10.381099 9.651226 10.555548 43 H 2.929752 4.299351 4.258229 5.300104 5.283165 44 H 9.811724 8.161074 10.523016 8.996779 10.151546 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276925 3.312131 0.000000 34 H 9.878801 2.593862 1.778320 0.000000 35 H 8.297146 3.058463 4.282394 4.730454 0.000000 36 H 10.023444 2.492838 4.743554 4.531048 1.775913 37 H 9.105263 2.474573 4.897820 4.856647 1.774434 38 H 8.654469 4.034882 2.571812 3.478964 3.480639 39 H 10.486096 4.305558 4.508531 4.617705 3.518799 40 H 13.917336 4.512085 6.141393 4.678337 6.463632 41 H 12.964229 5.796004 6.571738 6.158345 5.545973 42 H 11.835630 4.756167 3.632457 2.540781 6.741895 43 H 6.623134 5.156666 4.671493 5.291630 5.938292 44 H 11.136667 6.907494 4.774630 5.187816 7.120304 45 H 4.583693 6.828598 6.010748 7.074237 6.644173 46 H 4.597578 5.588905 4.280159 5.824743 3.959151 47 H 2.675653 8.947841 7.744580 9.086271 8.163118 48 H 2.675797 8.059325 6.514351 8.172768 6.186803 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979332 4.815210 0.000000 39 H 3.149865 4.689402 2.394783 0.000000 40 H 4.973086 6.181364 6.023017 4.948314 0.000000 41 H 4.518752 6.285512 4.734762 2.494156 4.297952 42 H 6.246244 7.042841 4.522383 5.255259 4.317004 43 H 6.830494 5.623954 6.644438 8.318927 9.355297 44 H 7.183232 8.308085 3.709126 4.560083 6.823407 45 H 7.949820 6.655652 7.499274 9.293986 11.201524 46 H 5.630124 5.099324 4.217402 5.943328 9.439501 47 H 9.706597 8.493278 8.834682 10.723930 13.291026 48 H 7.930830 7.348423 6.307372 8.008309 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043214 0.000000 43 H 10.463363 7.604938 0.000000 44 H 5.541760 4.166382 9.360432 0.000000 45 H 11.636930 9.362766 2.295599 10.334156 0.000000 46 H 8.425460 7.825592 4.765772 7.322234 4.294798 47 H 13.175189 11.234709 4.715169 11.495798 2.455000 48 H 10.459444 10.012130 6.316034 8.902837 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627303 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 3103.0277601241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856400215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2947 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000579 -0.000003471 -0.000002249 2 9 0.000000369 -0.000002204 -0.000000420 3 9 -0.000000351 0.000001938 0.000000406 4 8 -0.000000259 0.000001687 0.000000583 5 7 0.000000238 -0.000000866 0.000003136 6 7 0.000000043 -0.000000428 -0.000001620 7 7 0.000000071 0.000000632 0.000004076 8 7 0.000000247 -0.000000615 0.000005535 9 7 -0.000000295 0.000001841 -0.000000510 10 6 -0.000000047 0.000000204 0.000000161 11 6 0.000000068 -0.000000436 -0.000001753 12 6 0.000000232 -0.000001276 0.000001437 13 6 -0.000000124 0.000000627 0.000000298 14 6 -0.000000250 0.000001128 -0.000002945 15 6 0.000000142 -0.000001118 -0.000001773 16 6 0.000000107 -0.000000584 -0.000000073 17 6 -0.000000411 0.000002360 0.000000534 18 6 0.000000239 -0.000001487 -0.000001715 19 6 0.000000014 -0.000000175 -0.000000023 20 6 -0.000000476 0.000002785 0.000000620 21 6 0.000000333 -0.000001658 0.000004041 22 6 0.000000484 -0.000003072 -0.000002069 23 6 -0.000000207 0.000001496 0.000000390 24 6 0.000000073 -0.000000755 -0.000001493 25 6 -0.000000062 0.000000441 0.000005326 26 6 0.000000218 -0.000001721 -0.000001935 27 6 -0.000000194 0.000000858 -0.000000709 28 6 0.000000185 -0.000001011 -0.000001694 29 6 -0.000000274 0.000001574 -0.000000553 30 6 -0.000000127 0.000000566 -0.000000941 31 6 -0.000000243 0.000001384 -0.000000725 32 1 0.000000171 -0.000001358 -0.000002125 33 1 0.000000267 -0.000001443 0.000001547 34 1 0.000000458 -0.000002490 0.000001055 35 1 -0.000000413 0.000002115 -0.000002643 36 1 -0.000000348 0.000001694 -0.000002968 37 1 -0.000000200 0.000000681 -0.000004313 38 1 -0.000000236 0.000001717 0.000001884 39 1 -0.000000563 0.000003302 0.000000758 40 1 0.000000198 -0.000001160 -0.000000215 41 1 -0.000000676 0.000004099 0.000000895 42 1 0.000000540 -0.000002788 0.000003638 43 1 0.000000672 -0.000004248 -0.000002243 44 1 -0.000000150 0.000001566 0.000006376 45 1 0.000000455 -0.000002972 -0.000002524 46 1 -0.000000284 0.000001594 -0.000000435 47 1 0.000000259 -0.000001771 -0.000002057 48 1 -0.000000478 0.000002818 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001755 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 0.000000034 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= -8.19D-12 DEPred=-6.28D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.76853449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 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1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 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-0.00000 -0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-5.105530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702635 2.596024 2 9 0 -3.549737 -0.996930 1.767327 3 9 0 -6.992070 -0.956240 -1.398027 4 8 0 -0.814857 0.235602 -1.266428 5 7 0 -2.117994 2.018921 0.700412 6 7 0 1.555446 -1.053179 0.250007 7 7 0 -1.848168 2.725556 -0.421930 8 7 0 -3.657556 3.572039 0.623987 9 7 0 8.632065 0.992260 -1.669889 10 6 0 -1.513918 -0.222736 -0.135140 11 6 0 -0.878889 -1.581460 0.288209 12 6 0 -1.366036 0.817228 1.003268 13 6 0 -2.998720 -0.432972 -0.467663 14 6 0 -0.818771 -2.562052 -0.887490 15 6 0 0.489168 -1.409254 0.897562 16 6 0 -3.943087 -0.804523 0.487832 17 6 0 -3.470895 -0.248760 -1.767165 18 6 0 2.658562 -0.984795 1.075105 19 6 0 -5.286272 -0.986589 0.208983 20 6 0 -4.810133 -0.420903 -2.100104 21 6 0 -3.202411 2.529632 1.300664 22 6 0 2.416981 -1.301276 2.383376 23 6 0 -5.695605 -0.786905 -1.100029 24 6 0 3.953519 -0.574081 0.498795 25 6 0 -2.798463 3.644445 -0.421792 26 6 0 5.151761 -0.726317 1.207618 27 6 0 3.989668 -0.017014 -0.785367 28 6 0 6.357024 -0.323108 0.655856 29 6 0 5.189572 0.387694 -1.348628 30 6 0 6.378884 0.237067 -0.626869 31 6 0 7.624967 0.654452 -1.203880 32 1 0 -1.530683 -1.998297 1.060822 33 1 0 -0.311719 1.081038 1.105864 34 1 0 -1.733448 0.429165 1.952133 35 1 0 -0.159700 -2.178712 -1.667190 36 1 0 -1.814754 -2.714481 -1.309963 37 1 0 -0.436473 -3.527461 -0.547865 38 1 0 -1.011850 1.182600 -1.366725 39 1 0 -2.757875 0.030846 -2.532848 40 1 0 -5.983273 -1.271823 0.986480 41 1 0 -5.164115 -0.275474 -3.113356 42 1 0 -3.611540 2.120413 2.212947 43 1 0 3.101841 -1.308149 3.218277 44 1 0 -2.866362 4.390506 -1.200282 45 1 0 5.152426 -1.174144 2.195094 46 1 0 3.063249 0.096681 -1.335575 47 1 0 7.280163 -0.445749 1.210616 48 1 0 5.209122 0.820688 -2.342276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600384 4.266424 6.292517 0.000000 5 N 5.073548 3.504790 6.083720 2.957508 0.000000 6 N 2.560130 5.326191 8.705483 3.094975 4.809867 7 N 5.960939 4.641668 6.400633 2.825027 1.353436 8 N 7.158805 4.711086 5.976021 4.773512 2.188211 9 N 9.348244 12.812791 15.747512 9.485760 11.056044 10 C 3.851193 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662988 2.939984 6.368961 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419561 2.855146 14 C 3.920977 4.117747 6.399134 2.823203 5.019435 15 C 1.745161 4.152018 7.838615 3.014778 4.311444 16 C 5.233942 1.352351 3.588283 3.734316 3.368678 17 C 6.250862 3.613670 3.610466 2.745884 3.614091 18 C 2.534430 6.246783 9.962525 4.363117 5.654927 19 C 6.542094 2.333259 2.343746 4.864580 4.394608 20 C 7.399413 4.108215 2.353794 4.133793 4.587292 21 C 5.942306 3.574221 5.813411 4.189624 1.340555 22 C 1.715644 6.006152 10.146345 5.111541 5.867033 23 C 7.497146 3.587561 1.341007 4.989480 4.890148 24 C 3.981741 7.621471 11.115300 5.148690 6.605118 25 C 7.097839 5.186426 6.301244 4.033399 2.089188 26 C 4.705953 8.723678 12.422354 6.530446 7.787357 27 C 4.968842 8.019920 11.038844 4.835152 6.607277 28 C 6.079921 9.991662 13.521006 7.446020 8.792782 29 C 6.287149 9.380932 12.255652 6.006918 7.762731 30 C 6.759634 10.287490 13.446229 7.222116 8.782575 31 C 8.190716 11.680288 14.706794 8.450442 10.020648 32 H 2.775464 2.361878 6.079356 3.304361 4.075889 33 H 3.335188 3.903876 7.419371 2.568206 2.075246 34 H 3.345026 2.316637 6.387177 3.352672 2.059613 35 H 4.387733 4.968387 6.946091 2.533526 5.201979 36 H 4.787807 3.928086 5.468434 3.115233 5.151568 37 H 3.827753 4.632074 7.092941 3.849695 5.928580 38 H 5.213106 4.584049 6.351271 0.972456 2.489185 39 H 6.457841 4.491645 4.493391 2.328318 3.849138 40 H 6.948555 2.570483 2.608283 5.836133 5.084408 41 H 8.352199 5.191126 2.597541 4.752724 5.393323 42 H 5.821954 3.149639 5.825196 4.845616 2.128084 43 H 2.452566 6.815101 11.105006 6.151120 6.682494 44 H 8.044088 6.188552 6.756350 4.634251 3.130033 45 H 4.439709 8.714472 12.666759 7.041164 8.080145 46 H 4.897776 7.386174 10.110489 3.881209 5.889442 47 H 6.780733 10.858198 14.517654 8.492899 9.729351 48 H 7.108159 9.844297 12.366008 6.147202 8.023736 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612382 10.695653 12.765261 0.000000 10 C 3.202963 2.981006 4.423999 10.333085 0.000000 11 C 2.491290 4.471485 5.864493 10.045717 1.558402 12 C 3.549772 2.430094 3.603318 10.350769 1.548989 13 C 4.651896 3.361868 4.203079 11.779295 1.536036 14 C 3.034386 5.406958 6.926062 10.127367 2.553754 15 C 1.297330 4.929589 6.487175 8.869376 2.546891 16 C 5.509288 4.204499 4.387979 12.884822 2.574380 17 C 5.475416 3.645470 4.511203 12.166808 2.548321 18 C 1.379250 6.026478 7.801384 6.864872 4.410785 19 C 6.842165 5.098885 4.858603 14.183304 3.864265 20 C 6.814939 4.635699 4.969174 13.523121 3.842576 21 C 6.047943 2.199929 1.323503 12.298069 3.533847 22 C 2.314101 6.502047 7.984025 7.766372 4.791466 23 C 7.380463 5.253567 5.111385 14.448954 4.328487 24 C 2.458086 6.737574 8.668012 5.389379 5.515269 25 C 6.440148 1.321899 1.355337 11.800372 4.085010 26 C 3.735952 7.973071 9.819397 4.831777 6.818201 27 C 2.840964 6.460194 8.564322 4.832479 5.545681 28 C 4.873691 8.819362 10.745464 3.509287 7.911225 29 C 4.223580 7.473564 9.607442 3.509909 6.839734 30 C 5.069438 8.597614 10.649733 2.595193 7.921461 31 C 6.470616 9.728371 11.796132 1.159968 9.242883 32 H 3.327891 4.961263 5.978550 10.939911 2.140846 33 H 2.962039 2.720160 4.199038 9.365038 2.164533 34 H 3.988909 3.304957 3.917119 10.994542 2.197698 35 H 2.807881 5.334177 7.110248 9.346132 2.829652 36 H 4.068376 5.512142 6.830550 11.090784 2.771192 37 H 3.275119 6.411627 7.883622 10.194370 3.500348 38 H 3.768758 1.993183 4.083149 9.650556 1.934901 39 H 5.246344 3.541893 4.828569 11.462972 2.713068 40 H 7.577762 5.921296 5.385476 15.026325 4.725859 41 H 7.554438 5.219718 5.571427 13.929297 4.711315 42 H 6.373583 3.227732 2.152703 12.893991 3.924777 43 H 3.356631 7.350134 8.731324 7.731068 5.807647 44 H 7.161664 2.101098 2.150310 11.999268 4.923986 45 H 4.090998 8.429994 10.129680 5.633763 7.125680 46 H 2.471785 5.645152 7.815831 5.650269 4.742735 47 H 5.836448 9.800450 11.667067 3.491821 8.899251 48 H 4.855992 7.557883 9.746108 3.492575 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839502 4.492045 17 C 3.566392 3.638964 1.394844 3.627522 4.912191 18 C 3.672707 4.410197 5.889778 4.293176 2.217647 19 C 4.448053 4.387812 2.448925 4.862398 5.831681 20 C 4.744009 4.798509 2.438489 4.688916 6.168099 21 C 4.829586 2.528447 3.456225 6.032828 5.413416 22 C 3.915481 4.550163 6.181602 4.770557 2.436343 23 C 5.075360 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521585 7.020511 5.352435 3.585841 25 C 5.612392 3.475025 4.082589 6.531206 6.171635 26 C 6.159977 6.701191 8.326041 6.588372 4.722532 27 C 5.225218 5.707779 7.007962 5.441390 4.126025 28 C 7.353710 7.814519 9.423604 7.673774 5.972425 29 C 6.586579 6.977959 8.276335 6.709235 5.510734 30 C 7.537883 7.935850 9.402859 7.727174 6.302620 31 C 8.918587 9.259380 10.704542 9.041167 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183619 2.624188 34 H 2.746184 1.089004 2.863495 4.224627 3.071144 35 H 2.167379 4.190734 3.542106 1.090530 2.755186 36 H 2.171114 4.245627 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224362 2.424006 2.714045 3.780128 3.754698 39 H 3.753463 3.880686 2.130288 3.631866 4.938106 40 H 5.161220 5.067868 3.424289 5.643451 6.474511 41 H 5.624892 5.706662 3.422490 5.391191 7.023712 42 H 4.987570 2.864246 3.752464 6.271981 5.568177 43 H 4.950374 5.420832 7.181151 5.813845 3.495998 44 H 6.467614 4.458131 4.880593 7.254553 7.021236 45 H 6.338681 6.919275 8.607020 6.861764 4.846116 46 H 4.581843 5.060428 6.146647 4.726491 3.725672 47 H 8.289198 8.740415 10.415000 8.629804 6.866146 48 H 7.053626 7.377355 8.512021 7.063626 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796359 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510825 4.147665 6.837622 4.230610 4.780759 22 C 6.655098 7.280239 1.367515 8.010439 8.550313 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899976 7.769320 1.475714 9.253534 9.142174 25 C 4.683043 4.173636 7.310929 5.294671 4.836383 26 C 9.123622 9.133870 2.510061 10.488925 10.501126 27 C 8.072783 7.528455 2.483908 9.379333 8.906636 28 C 10.312724 10.122477 3.780505 11.670743 11.502621 29 C 9.391456 8.693902 3.763538 10.679800 10.060450 30 C 10.434106 9.927459 4.269714 11.758906 11.304754 31 C 11.781781 11.146803 5.704916 13.091573 12.513645 32 H 2.751928 3.850041 4.310124 3.981663 4.820210 33 H 4.138133 4.472478 3.618174 5.461288 5.724491 34 H 2.923811 4.160707 4.696617 4.203034 5.158414 35 H 4.565801 3.833892 4.109528 5.587749 4.990375 36 H 3.377841 3.005264 5.356391 4.164643 3.854493 37 H 4.558882 4.630798 4.321854 5.527152 5.584716 38 H 3.997523 2.873334 4.912439 5.045683 4.187604 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411920 4.634011 7.088807 4.058825 5.147555 43 H 7.572317 8.317319 2.212293 8.917382 9.574535 44 H 5.567531 4.712707 8.037166 6.062602 5.266648 45 H 9.261735 9.535067 2.740362 10.627617 10.875141 46 H 7.295597 6.557487 2.672965 8.560002 7.927329 47 H 11.252222 11.157564 4.654904 12.617887 12.535420 48 H 9.716674 8.764540 4.630725 10.951186 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886632 0.000000 23 C 4.793617 8.843797 0.000000 24 C 7.841132 2.537993 9.783002 0.000000 25 C 2.091132 7.715567 5.337630 8.014530 0.000000 26 C 8.966719 3.031832 11.090277 1.400496 9.217624 27 C 7.909673 3.763457 9.720919 1.400251 7.721217 28 C 9.996834 4.411924 12.188687 2.421671 10.036221 29 C 9.057153 4.946488 10.951190 2.421943 8.676068 30 C 10.038548 5.208143 12.127064 2.794186 9.791628 31 C 11.270366 6.619395 13.398728 4.229411 10.871964 32 H 4.832633 4.221260 4.845960 5.693921 5.970422 33 H 3.239209 3.840998 6.110762 4.615214 3.884415 34 H 2.644660 4.517351 5.147155 5.954854 4.136157 35 H 6.343087 4.880191 5.736292 4.917814 6.513313 36 H 6.020107 5.791847 4.338274 6.412947 6.495572 37 H 6.910561 4.657282 5.956006 5.393512 7.551895 38 H 3.705133 5.655951 5.087989 5.587574 3.185210 39 H 4.597539 7.261057 3.369265 7.389154 4.185248 40 H 4.720484 8.515659 2.161347 9.973190 6.024610 41 H 5.585739 9.420157 2.144185 9.811628 5.310987 42 H 1.080328 6.933980 4.875616 8.211500 3.150495 43 H 7.625575 1.079879 9.813996 2.942753 8.520086 44 H 3.135364 8.552936 5.900869 8.604927 1.080400 45 H 9.182661 2.744863 11.344054 2.162148 9.658340 46 H 7.219937 4.025239 8.806459 2.146489 6.912401 47 H 10.897034 5.075218 13.184310 3.404368 10.998779 48 H 9.324451 5.884775 11.092367 3.404938 8.705359 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755562 4.825391 6.829807 6.063783 6.962673 34 H 7.021078 6.359799 8.228121 7.669742 8.514581 35 H 6.211730 4.761072 7.162925 5.941602 7.047789 36 H 7.669638 6.422059 8.738482 7.660651 8.735786 37 H 6.492802 5.654234 7.607129 6.900872 7.786334 38 H 6.947036 5.176122 7.788343 6.252187 7.487614 39 H 8.782182 6.970317 9.663048 8.043111 9.335719 40 H 11.150581 10.206544 12.381126 11.534262 12.557968 41 H 11.193363 9.448707 12.122123 10.523920 11.818889 42 H 9.268765 8.446114 10.381117 9.651254 10.555573 43 H 2.929752 4.299352 4.258230 5.300106 5.283167 44 H 9.811736 8.161100 10.523035 8.996811 10.151573 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276948 3.312130 0.000000 34 H 9.878820 2.593863 1.778320 0.000000 35 H 8.297138 3.058462 4.282396 4.730455 0.000000 36 H 10.023437 2.492837 4.743554 4.531048 1.775913 37 H 9.105248 2.474572 4.897820 4.856647 1.774434 38 H 8.654482 4.034882 2.571808 3.478963 3.480641 39 H 10.486107 4.305564 4.508527 4.617701 3.518810 40 H 13.917341 4.512078 6.141395 4.678339 6.463623 41 H 12.964238 5.796008 6.571735 6.158342 5.545979 42 H 11.835659 4.756168 3.632458 2.540782 6.741895 43 H 6.623136 5.156665 4.671498 5.291635 5.938292 44 H 11.136701 6.907492 4.774630 5.187816 7.120299 45 H 4.583693 6.828597 6.010753 7.074241 6.644176 46 H 4.597578 5.588905 4.280186 5.824763 3.959139 47 H 2.675653 8.947840 7.744593 9.086281 8.163118 48 H 2.675797 8.059325 6.514379 8.172791 6.186791 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149879 4.689415 2.394783 0.000000 40 H 4.973074 6.181352 6.023023 4.948314 0.000000 41 H 4.518760 6.285520 4.734765 2.494155 4.297952 42 H 6.246241 7.042841 4.522381 5.255246 4.317013 43 H 6.830493 5.623951 6.644436 8.318931 9.355294 44 H 7.183227 8.308081 3.709122 4.560060 6.823418 45 H 7.949822 6.655653 7.499273 9.293993 11.201521 46 H 5.630116 5.099308 4.217419 5.943339 9.439507 47 H 9.706595 8.493272 8.834687 10.723939 13.291026 48 H 7.930821 7.348404 6.307390 8.008321 11.862922 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463366 7.604947 0.000000 44 H 5.541741 4.166382 9.360438 0.000000 45 H 11.636935 9.362774 2.295595 10.334161 0.000000 46 H 8.425468 7.825618 4.765774 7.322262 4.294798 47 H 13.175196 11.234725 4.715168 11.495815 2.455000 48 H 10.459454 10.012163 6.316037 8.902876 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833690 0.0627302 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 3103.0272076089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850875159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.00D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000459 -0.000003272 -0.000002221 2 9 0.000000340 -0.000002199 -0.000000356 3 9 -0.000000301 0.000001932 0.000000427 4 8 -0.000000297 0.000001504 0.000000642 5 7 0.000000265 -0.000000987 0.000003153 6 7 -0.000000011 -0.000000360 -0.000001501 7 7 -0.000000244 0.000000369 0.000004118 8 7 0.000000241 -0.000000769 0.000005332 9 7 -0.000000369 0.000001963 -0.000000493 10 6 -0.000000052 0.000000189 0.000000153 11 6 -0.000000005 -0.000000333 -0.000001657 12 6 0.000000263 -0.000001208 0.000001480 13 6 -0.000000150 0.000000637 0.000000060 14 6 -0.000000244 0.000001126 -0.000003042 15 6 0.000000238 -0.000001292 -0.000001870 16 6 0.000000160 -0.000000485 -0.000000100 17 6 -0.000000263 0.000002274 0.000000716 18 6 0.000000143 -0.000001492 -0.000001767 19 6 0.000000098 -0.000000147 0.000000114 20 6 -0.000000422 0.000002768 0.000000599 21 6 0.000000527 -0.000001631 0.000004030 22 6 0.000000533 -0.000003247 -0.000002076 23 6 -0.000000362 0.000001560 0.000000289 24 6 0.000000118 -0.000000769 -0.000001499 25 6 0.000000015 0.000000847 0.000005495 26 6 0.000000360 -0.000001739 -0.000001959 27 6 -0.000000138 0.000000945 -0.000000883 28 6 0.000000106 -0.000001042 -0.000001740 29 6 -0.000000272 0.000001546 -0.000000446 30 6 -0.000000065 0.000000670 -0.000001003 31 6 -0.000000315 0.000001192 -0.000000654 32 1 0.000000213 -0.000001330 -0.000002106 33 1 0.000000297 -0.000001472 0.000001616 34 1 0.000000434 -0.000002472 0.000001000 35 1 -0.000000404 0.000002104 -0.000002657 36 1 -0.000000332 0.000001692 -0.000002970 37 1 -0.000000198 0.000000676 -0.000004324 38 1 -0.000000317 0.000001740 0.000001815 39 1 -0.000000526 0.000003254 0.000000746 40 1 0.000000158 -0.000001122 -0.000000196 41 1 -0.000000692 0.000004074 0.000000866 42 1 0.000000530 -0.000002777 0.000003647 43 1 0.000000695 -0.000004216 -0.000002233 44 1 -0.000000139 0.000001591 0.000006380 45 1 0.000000452 -0.000003013 -0.000002497 46 1 -0.000000278 0.000001616 -0.000000416 47 1 0.000000246 -0.000001777 -0.000002045 48 1 -0.000000497 0.000002886 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001756 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 0.000000065 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -3.73D-11 DEPred=-5.11D-12 R= 7.30D+00 Trust test= 7.30D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.10311258D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87804 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 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2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 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1.05800 0.00000 0.00000 0.00000 0.00000 1.05800 D12 3.12129 -0.00000 0.00000 0.00000 0.00000 3.12130 D13 1.97290 0.00000 0.00000 0.00001 0.00001 1.97291 D14 -2.22411 0.00000 0.00000 0.00002 0.00002 -2.22409 D15 -0.16081 0.00000 0.00000 0.00002 0.00002 -0.16080 D16 -0.01610 -0.00000 0.00000 0.00000 0.00000 -0.01610 D17 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 -0.00001 -0.00001 -3.02892 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D21 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13822 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 0.00000 0.00000 0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00001 0.00001 -0.92015 D31 1.25127 0.00000 0.00000 0.00001 0.00001 1.25128 D32 -2.98623 0.00000 0.00000 0.00001 0.00001 -2.98622 D33 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D34 -0.81950 0.00000 0.00000 0.00001 0.00001 -0.81950 D35 1.22619 0.00000 0.00000 0.00001 0.00001 1.22619 D36 1.17584 0.00000 0.00000 0.00001 0.00001 1.17585 D37 -2.93591 0.00000 0.00000 0.00000 0.00000 -2.93591 D38 -0.89022 -0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23060 0.00000 0.00000 0.00000 0.00000 1.23061 D40 -0.85353 -0.00000 0.00000 0.00000 0.00000 -0.85353 D41 -2.96068 0.00000 0.00000 0.00000 0.00000 -2.96068 D42 -2.99784 -0.00000 0.00000 0.00000 0.00000 -2.99784 D43 1.20122 -0.00000 0.00000 0.00000 0.00000 1.20122 D44 -0.90594 -0.00000 0.00000 0.00000 0.00000 -0.90594 D45 -0.88771 0.00000 0.00000 0.00000 0.00000 -0.88770 D46 -2.97184 0.00000 0.00000 0.00000 0.00000 -2.97184 D47 1.20420 0.00000 0.00000 0.00000 0.00000 1.20420 D48 -3.07064 0.00000 0.00000 0.00002 0.00002 -3.07062 D49 0.06470 0.00000 0.00000 0.00002 0.00002 0.06472 D50 1.14976 0.00000 0.00000 0.00002 0.00002 1.14977 D51 -1.99808 0.00000 0.00000 0.00002 0.00002 -1.99807 D52 -0.96892 0.00000 0.00000 0.00002 0.00002 -0.96891 D53 2.16642 0.00000 0.00000 0.00002 0.00002 2.16644 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11855 D55 -0.98377 -0.00000 0.00000 0.00000 0.00000 -0.98377 D56 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D57 -1.07227 0.00000 0.00000 0.00000 0.00000 -1.07227 D58 3.10860 0.00000 0.00000 0.00000 0.00000 3.10860 D59 1.02079 0.00000 0.00000 0.00000 0.00000 1.02079 D60 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12403 D61 1.05684 0.00000 0.00000 0.00000 0.00000 1.05684 D62 -1.03097 0.00000 0.00000 0.00000 0.00000 -1.03097 D63 1.93016 0.00000 0.00000 0.00001 0.00001 1.93016 D64 -1.22182 0.00000 0.00000 0.00001 0.00001 -1.22181 D65 -2.17107 0.00000 0.00000 0.00001 0.00001 -2.17106 D66 0.96014 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92652 0.00000 0.00000 0.00002 0.00002 -2.92650 D90 0.21671 0.00000 0.00000 0.00002 0.00002 0.21674 D91 0.22980 0.00000 0.00000 0.00003 0.00003 0.22982 D92 -2.91015 0.00000 0.00000 0.00003 0.00003 -2.91012 D93 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D100 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000030 0.000004 NO Predicted change in Energy=-2.707138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702656 2.596022 2 9 0 -3.549742 -0.996882 1.767340 3 9 0 -6.992076 -0.956223 -1.398013 4 8 0 -0.814858 0.235575 -1.266443 5 7 0 -2.117972 2.018917 0.700397 6 7 0 1.555440 -1.053194 0.250005 7 7 0 -1.848154 2.725543 -0.421952 8 7 0 -3.657515 3.572054 0.623989 9 7 0 8.632042 0.992326 -1.669866 10 6 0 -1.513916 -0.222750 -0.135148 11 6 0 -0.878895 -1.581475 0.288208 12 6 0 -1.366019 0.817220 1.003253 13 6 0 -2.998720 -0.432977 -0.467663 14 6 0 -0.818780 -2.562072 -0.887488 15 6 0 0.489163 -1.409273 0.897560 16 6 0 -3.943091 -0.804497 0.487841 17 6 0 -3.470893 -0.248790 -1.767170 18 6 0 2.658556 -0.984809 1.075103 19 6 0 -5.286278 -0.986553 0.208997 20 6 0 -4.810134 -0.420927 -2.100105 21 6 0 -3.202373 2.529645 1.300663 22 6 0 2.416977 -1.301297 2.383373 23 6 0 -5.695609 -0.786895 -1.100020 24 6 0 3.953510 -0.574084 0.498795 25 6 0 -2.798435 3.644446 -0.421802 26 6 0 5.151756 -0.726343 1.207608 27 6 0 3.989653 -0.016980 -0.785351 28 6 0 6.357016 -0.323118 0.655851 29 6 0 5.189554 0.387743 -1.348606 30 6 0 6.378869 0.237096 -0.626858 31 6 0 7.624948 0.654499 -1.203862 32 1 0 -1.530690 -1.998306 1.060822 33 1 0 -0.311699 1.081024 1.105842 34 1 0 -1.733428 0.429166 1.952122 35 1 0 -0.159705 -2.178739 -1.667188 36 1 0 -1.814764 -2.714497 -1.309963 37 1 0 -0.436488 -3.527482 -0.547859 38 1 0 -1.011855 1.182571 -1.366751 39 1 0 -2.757870 0.030790 -2.532859 40 1 0 -5.983282 -1.271761 0.986501 41 1 0 -5.164114 -0.275518 -3.113360 42 1 0 -3.611494 2.120434 2.212953 43 1 0 3.101838 -1.308168 3.218273 44 1 0 -2.866337 4.390507 -1.200293 45 1 0 5.152426 -1.174200 2.195070 46 1 0 3.063230 0.096732 -1.335550 47 1 0 7.280158 -0.445774 1.210602 48 1 0 5.209098 0.820767 -2.342242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754639 4.676620 0.000000 4 O 4.600390 4.266425 6.292513 0.000000 5 N 5.073550 3.504764 6.083722 2.957511 0.000000 6 N 2.560130 5.326195 8.705481 3.094972 4.809851 7 N 5.960948 4.641643 6.400627 2.825032 1.353436 8 N 7.158803 4.711055 5.976043 4.773523 2.188211 9 N 9.348242 12.812775 15.747502 9.485744 11.055987 10 C 3.851196 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108538 6.372226 2.392219 3.829887 12 C 3.662991 2.939973 6.368963 2.406991 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855147 14 C 3.920975 4.117777 6.399139 2.823199 5.019436 15 C 1.745161 4.152028 7.838613 3.014781 4.311440 16 C 5.233945 1.352351 3.588283 3.734315 3.368665 17 C 6.250857 3.613671 3.610466 2.745881 3.614108 18 C 2.534430 6.246783 9.962521 4.363116 5.654909 19 C 6.542096 2.333259 2.343746 4.864578 4.394597 20 C 7.399408 4.108216 2.353794 4.133790 4.587306 21 C 5.942301 3.574191 5.813431 4.189632 1.340555 22 C 1.715645 6.006155 10.146341 5.111545 5.867026 23 C 7.497144 3.587561 1.341007 4.989477 4.890150 24 C 3.981741 7.621467 11.115295 5.148684 6.605089 25 C 7.097844 5.186399 6.301252 4.033410 2.089188 26 C 4.705954 8.723678 12.422349 6.530443 7.787340 27 C 4.968840 8.019907 11.038836 4.835137 6.607224 28 C 6.079920 9.991657 13.521000 7.446014 8.792755 29 C 6.287147 9.380917 12.255643 6.006901 7.762672 30 C 6.759632 10.287478 13.446221 7.222103 8.782529 31 C 8.190714 11.680274 14.706785 8.450428 10.020596 32 H 2.775464 2.361903 6.079354 3.304361 4.075890 33 H 3.335194 3.903869 7.419373 2.568207 2.075247 34 H 3.345023 2.316625 6.387182 3.352672 2.059611 35 H 4.387729 4.968412 6.946099 2.533522 5.201979 36 H 4.787806 3.928122 5.468441 3.115226 5.151571 37 H 3.827750 4.632109 7.092945 3.849692 5.928580 38 H 5.213120 4.584039 6.351257 0.972456 2.489190 39 H 6.457834 4.491645 4.493392 2.328314 3.849164 40 H 6.948559 2.570483 2.608282 5.836131 5.084391 41 H 8.352192 5.191126 2.597541 4.752720 5.393343 42 H 5.821944 3.149610 5.825224 4.845623 2.128084 43 H 2.452567 6.815103 11.105002 6.151124 6.682486 44 H 8.044095 6.188525 6.756355 4.634263 3.130034 45 H 4.439711 8.714477 12.666755 7.041165 8.080144 46 H 4.897773 7.386157 10.110479 3.881187 5.889375 47 H 6.780734 10.858196 14.517648 8.492895 9.729331 48 H 7.108157 9.844277 12.365998 6.147181 8.023663 6 7 8 9 10 6 N 0.000000 7 N 5.129799 0.000000 8 N 6.979089 2.254852 0.000000 9 N 7.612382 10.695600 12.765186 0.000000 10 C 3.202956 2.981007 4.424007 10.333065 0.000000 11 C 2.491290 4.471487 5.864499 10.045717 1.558402 12 C 3.549754 2.430094 3.603318 10.350723 1.548989 13 C 4.651891 3.361866 4.203093 11.779279 1.536036 14 C 3.034390 5.406960 6.926073 10.127384 2.553754 15 C 1.297330 4.929591 6.487172 8.869376 2.546890 16 C 5.509288 4.204481 4.387971 12.884807 2.574381 17 C 5.475407 3.645484 4.511243 12.166795 2.548320 18 C 1.379249 6.026469 7.801363 6.864871 4.410778 19 C 6.842165 5.098867 4.858599 14.183291 3.864265 20 C 6.814932 4.635708 4.969216 13.523110 3.842575 21 C 6.047925 2.199929 1.323503 12.297999 3.533853 22 C 2.314101 6.502049 7.984011 7.766369 4.791465 23 C 7.380460 5.253561 5.111406 14.448943 4.328487 24 C 2.458086 6.737554 8.667978 5.389378 5.515258 25 C 6.440138 1.321899 1.355336 11.800306 4.085017 26 C 3.735950 7.973063 9.819373 4.831778 6.818195 27 C 2.840967 6.460146 8.564262 4.832479 5.545662 28 C 4.873690 8.819343 10.745427 3.509287 7.911215 29 C 4.223582 7.473509 9.607372 3.509908 6.839714 30 C 5.069439 8.597574 10.649675 2.595193 7.921445 31 C 6.470617 9.728324 11.796065 1.159968 9.242865 32 H 3.327891 4.961265 5.978554 10.939912 2.140846 33 H 2.962018 2.720164 4.199035 9.364985 2.164534 34 H 3.988890 3.304957 3.917116 10.994495 2.197697 35 H 2.807883 5.334178 7.110259 9.346148 2.829652 36 H 4.068378 5.512142 6.830565 11.090799 2.771192 37 H 3.275128 6.411628 7.883632 10.194401 3.500348 38 H 3.768759 1.993190 4.083159 9.650535 1.934900 39 H 5.246332 3.541922 4.828623 11.462959 2.713065 40 H 7.577765 5.921272 5.385458 15.026313 4.725860 41 H 7.554429 5.219735 5.571483 13.929287 4.711314 42 H 6.373562 3.227732 2.152702 12.893917 3.924783 43 H 3.356631 7.350135 8.731308 7.731063 5.807646 44 H 7.161658 2.101098 2.150310 11.999202 4.923993 45 H 4.090994 8.430002 10.129673 5.633764 7.125678 46 H 2.471790 5.645087 7.815758 5.650268 4.742710 47 H 5.836447 9.800438 11.667037 3.491822 8.899243 48 H 4.855996 7.557810 9.746021 3.492573 7.152560 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910753 3.075946 0.000000 15 C 1.507497 2.900025 3.870700 2.495207 0.000000 16 C 3.167467 3.088190 1.393862 3.839521 4.492049 17 C 3.566382 3.638972 1.394844 3.627509 4.912184 18 C 3.672706 4.410179 5.889773 4.293179 2.217647 19 C 4.448060 4.387809 2.448925 4.862415 5.831684 20 C 4.744001 4.798516 2.438489 4.688907 6.168093 21 C 4.829589 2.528447 3.456238 6.032836 5.413410 22 C 3.915481 4.550155 6.181599 4.770557 2.436343 23 C 5.075359 5.073686 2.792551 5.194217 6.529096 24 C 4.940781 5.521558 7.020503 5.352442 3.585841 25 C 5.612398 3.475026 4.082597 6.531215 6.171637 26 C 6.159975 6.701175 8.326035 6.588370 4.722530 27 C 5.225220 5.707733 7.007948 5.441410 4.126026 28 C 7.353708 7.814495 9.423596 7.673777 5.972424 29 C 6.586581 6.977910 8.276320 6.709256 5.510735 30 C 7.537883 7.935811 9.402847 7.727187 6.302620 31 C 8.918587 9.259338 10.704529 9.041182 7.719751 32 H 1.093397 2.820925 2.634698 2.149549 2.110313 33 H 2.842382 1.091654 3.462398 4.183616 2.624184 34 H 2.746182 1.089004 2.863497 4.224627 3.071135 35 H 2.167379 4.190730 3.542111 1.090530 2.755185 36 H 2.171115 4.245629 2.704913 1.092567 3.447441 37 H 2.163717 4.705997 4.018386 1.092479 2.726330 38 H 3.224363 2.424011 2.714036 3.780122 3.754706 39 H 3.753447 3.880697 2.130287 3.631838 4.938095 40 H 5.161231 5.067863 3.424289 5.643476 6.474516 41 H 5.624881 5.706672 3.422489 5.391174 7.023704 42 H 4.987573 2.864245 3.752480 6.271990 5.568167 43 H 4.950375 5.420825 7.181149 5.813845 3.495998 44 H 6.467621 4.458132 4.880601 7.254563 7.021240 45 H 6.338677 6.919271 8.607017 6.861753 4.846113 46 H 4.581846 5.060371 6.146630 4.726520 3.725674 47 H 8.289196 8.740397 10.414993 8.629803 6.866144 48 H 7.053629 7.377297 8.512004 7.063655 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796351 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756148 1.390698 8.135185 2.424581 0.000000 21 C 3.510819 4.147699 6.837599 4.230608 4.780794 22 C 6.655097 7.280233 1.367515 8.010438 8.550308 23 C 2.364938 2.384115 8.634953 1.385980 1.384979 24 C 7.899970 7.769310 1.475714 9.253529 9.142166 25 C 4.683031 4.173668 7.310916 5.294660 4.836413 26 C 9.123618 9.133862 2.510061 10.488922 10.501118 27 C 8.072770 7.528443 2.483908 9.379322 8.906626 28 C 10.312718 10.122468 3.780504 11.670738 11.502612 29 C 9.391442 8.693890 3.763538 10.679788 10.060440 30 C 10.434095 9.927448 4.269713 11.758896 11.304744 31 C 11.781768 11.146791 5.704916 13.091562 12.513635 32 H 2.751938 3.850030 4.310124 3.981669 4.820200 33 H 4.138130 4.472484 3.618153 5.461286 5.724497 34 H 2.923808 4.160714 4.696596 4.203033 5.158422 35 H 4.565819 3.833884 4.109529 5.587766 4.990371 36 H 3.377865 3.005247 5.356393 4.164666 3.854482 37 H 4.558902 4.630783 4.321862 5.527170 5.584705 38 H 3.997511 2.873326 4.912444 5.045669 4.187594 39 H 3.350683 1.082981 6.586843 3.865955 2.145486 40 H 2.151598 3.865393 8.647055 1.082437 3.409887 41 H 3.839188 2.163316 8.901712 3.399786 1.083112 42 H 3.411919 4.634045 7.088778 4.058832 5.147594 43 H 7.572316 8.317314 2.212292 8.917380 9.574531 44 H 5.567518 4.712739 8.037157 6.062589 5.266678 45 H 9.261735 9.535059 2.740361 10.627617 10.875134 46 H 7.295581 6.557473 2.672965 8.559989 7.927318 47 H 11.252217 11.157555 4.654903 12.617883 12.535412 48 H 9.716657 8.764526 4.630725 10.951171 10.098784 21 22 23 24 25 21 C 0.000000 22 C 6.886615 0.000000 23 C 4.793636 8.843794 0.000000 24 C 7.841096 2.537993 9.782996 0.000000 25 C 2.091132 7.715563 5.337638 8.014504 0.000000 26 C 8.966693 3.031833 11.090272 1.400496 9.217609 27 C 7.909613 3.763455 9.720909 1.400251 7.721163 28 C 9.996797 4.411924 12.188681 2.421671 10.036194 29 C 9.057086 4.946485 10.951180 2.421943 8.676004 30 C 10.038492 5.208141 12.127055 2.794186 9.791578 31 C 11.270302 6.619393 13.398718 4.229411 10.871906 32 H 4.832637 4.221261 4.845957 5.693921 5.970427 33 H 3.239205 3.840991 6.110764 4.615182 3.884416 34 H 2.644657 4.517338 5.147160 5.954825 4.136156 35 H 6.343094 4.880189 5.736300 4.917819 6.513322 36 H 6.020120 5.791848 4.338281 6.412952 6.495583 37 H 6.910567 4.657283 5.956010 5.393527 7.551903 38 H 3.705142 5.655963 5.087976 5.587571 3.185220 39 H 4.597581 7.261050 3.369265 7.389143 4.185298 40 H 4.720471 8.515661 2.161347 9.973186 6.024588 41 H 5.585783 9.420151 2.144185 9.811620 5.311030 42 H 1.080328 6.933957 4.875643 8.211459 3.150494 43 H 7.625556 1.079879 9.813993 2.942751 8.520080 44 H 3.135364 8.552935 5.900875 8.604904 1.080400 45 H 9.182652 2.744866 11.344051 2.162148 9.658342 46 H 7.219866 4.025235 8.806448 2.146490 6.912332 47 H 10.897004 5.075218 13.184304 3.404368 10.998759 48 H 9.324369 5.884771 11.092355 3.404938 8.705277 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148836 8.073795 7.527301 8.390853 33 H 5.755543 4.825334 6.829778 6.063723 6.962627 34 H 7.021058 6.359753 8.228094 7.669694 8.514540 35 H 6.211725 4.761093 7.162925 5.941624 7.047801 36 H 7.669636 6.422076 8.738484 7.660669 8.735797 37 H 6.492805 5.654268 7.607139 6.900908 7.786359 38 H 6.947040 5.176101 7.788342 6.252163 7.487601 39 H 8.782171 6.970303 9.663036 8.043098 9.335706 40 H 11.150580 10.206535 12.381123 11.534250 12.557960 41 H 11.193354 9.448699 12.122114 10.523911 11.818880 42 H 9.268733 8.446053 10.381075 9.651185 10.555513 43 H 2.929754 4.299347 4.258229 5.300100 5.283162 44 H 9.811725 8.161048 10.523011 8.996748 10.151526 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276898 3.312135 0.000000 34 H 9.878776 2.593865 1.778320 0.000000 35 H 8.297152 3.058463 4.282389 4.730452 0.000000 36 H 10.023450 2.492839 4.743553 4.531051 1.775912 37 H 9.105277 2.474573 4.897818 4.856647 1.774434 38 H 8.654465 4.034882 2.571817 3.478966 3.480636 39 H 10.486094 4.305548 4.508535 4.617709 3.518787 40 H 13.917331 4.512090 6.141391 4.678337 6.463646 41 H 12.964229 5.795995 6.571742 6.158351 5.545969 42 H 11.835592 4.756172 3.632453 2.540778 6.741902 43 H 6.623131 5.156666 4.671492 5.291622 5.938290 44 H 11.136643 6.907497 4.774632 5.187815 7.120311 45 H 4.583693 6.828595 6.010750 7.074234 6.644161 46 H 4.597578 5.588907 4.280114 5.824709 3.959174 47 H 2.675653 8.947840 7.744572 9.086260 8.163113 48 H 2.675797 8.059328 6.514309 8.172734 6.186823 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979325 4.815208 0.000000 39 H 3.149845 4.689385 2.394782 0.000000 40 H 4.973105 6.181379 6.023008 4.948314 0.000000 41 H 4.518739 6.285500 4.734757 2.494156 4.297952 42 H 6.246258 7.042848 4.522388 5.255285 4.317007 43 H 6.830494 5.623954 6.644448 8.318925 9.355294 44 H 7.183238 8.308091 3.709132 4.560113 6.823393 45 H 7.949811 6.655641 7.499286 9.293982 11.201524 46 H 5.630140 5.099353 4.217385 5.943324 9.439495 47 H 9.706593 8.493276 8.834689 10.723928 13.291024 48 H 7.930846 7.348450 6.307356 8.008307 11.862907 41 42 43 44 45 41 H 0.000000 42 H 6.043247 0.000000 43 H 10.463360 7.604920 0.000000 44 H 5.541786 4.166382 9.360434 0.000000 45 H 11.636926 9.362757 2.295605 10.334167 0.000000 46 H 8.425459 7.825548 4.765767 7.322196 4.294798 47 H 13.175187 11.234689 4.715170 11.495799 2.455001 48 H 10.459445 10.012082 6.316030 8.902793 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833682 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0279891710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9858690789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000661 -0.000003575 -0.000002255 2 9 0.000000410 -0.000002191 -0.000000466 3 9 -0.000000431 0.000001952 0.000000382 4 8 -0.000000193 0.000001872 0.000000489 5 7 0.000000205 -0.000000641 0.000003124 6 7 0.000000071 -0.000000390 -0.000001693 7 7 0.000000274 0.000000724 0.000004005 8 7 0.000000213 -0.000000487 0.000005703 9 7 -0.000000202 0.000001823 -0.000000528 10 6 -0.000000102 0.000000194 0.000000246 11 6 0.000000078 -0.000000387 -0.000001802 12 6 0.000000145 -0.000001379 0.000001402 13 6 -0.000000080 0.000000609 0.000000535 14 6 -0.000000271 0.000001156 -0.000002870 15 6 0.000000097 -0.000001090 -0.000001717 16 6 0.000000115 -0.000000648 -0.000000057 17 6 -0.000000521 0.000002333 0.000000330 18 6 0.000000369 -0.000001513 -0.000001670 19 6 -0.000000144 -0.000000182 -0.000000181 20 6 -0.000000518 0.000002814 0.000000627 21 6 0.000000221 -0.000001845 0.000004104 22 6 0.000000410 -0.000002984 -0.000002095 23 6 -0.000000020 0.000001462 0.000000523 24 6 0.000000032 -0.000000785 -0.000001518 25 6 -0.000000015 0.000000150 0.000005172 26 6 0.000000123 -0.000001682 -0.000001915 27 6 -0.000000199 0.000000734 -0.000000565 28 6 0.000000238 -0.000000985 -0.000001788 29 6 -0.000000166 0.000001638 -0.000000593 30 6 -0.000000089 0.000000517 -0.000000904 31 6 -0.000000397 0.000001437 -0.000000713 32 1 0.000000152 -0.000001404 -0.000002127 33 1 0.000000225 -0.000001409 0.000001470 34 1 0.000000499 -0.000002522 0.000001120 35 1 -0.000000424 0.000002111 -0.000002629 36 1 -0.000000376 0.000001693 -0.000002974 37 1 -0.000000201 0.000000681 -0.000004293 38 1 -0.000000121 0.000001725 0.000001903 39 1 -0.000000603 0.000003315 0.000000775 40 1 0.000000241 -0.000001155 -0.000000218 41 1 -0.000000660 0.000004108 0.000000925 42 1 0.000000546 -0.000002782 0.000003623 43 1 0.000000633 -0.000004263 -0.000002242 44 1 -0.000000155 0.000001583 0.000006358 45 1 0.000000468 -0.000002953 -0.000002554 46 1 -0.000000310 0.000001609 -0.000000450 47 1 0.000000250 -0.000001777 -0.000002060 48 1 -0.000000479 0.000002788 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000082 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= 1.59D-11 DEPred=-2.71D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.16470188D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A81 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00002 0.00002 -2.84255 D6 -0.75686 0.00000 0.00000 0.00002 0.00002 -0.75684 D7 1.35650 0.00000 0.00000 0.00001 0.00001 1.35651 D8 3.03736 -0.00000 0.00000 -0.00001 -0.00001 3.03735 D9 0.00992 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 -0.00000 -0.00000 -1.02818 D11 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0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.221734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702645 2.596022 2 9 0 -3.549734 -0.996923 1.767330 3 9 0 -6.992074 -0.956234 -1.398017 4 8 0 -0.814857 0.235597 -1.266433 5 7 0 -2.117988 2.018921 0.700406 6 7 0 1.555445 -1.053181 0.250007 7 7 0 -1.848163 2.725552 -0.421939 8 7 0 -3.657548 3.572040 0.623979 9 7 0 8.632060 0.992277 -1.669881 10 6 0 -1.513918 -0.222739 -0.135143 11 6 0 -0.878890 -1.581463 0.288208 12 6 0 -1.366031 0.817227 1.003262 13 6 0 -2.998720 -0.432973 -0.467662 14 6 0 -0.818773 -2.562056 -0.887490 15 6 0 0.489167 -1.409258 0.897561 16 6 0 -3.943087 -0.804519 0.487835 17 6 0 -3.470897 -0.248764 -1.767165 18 6 0 2.658561 -0.984799 1.075105 19 6 0 -5.286273 -0.986582 0.208990 20 6 0 -4.810137 -0.420905 -2.100100 21 6 0 -3.202403 2.529635 1.300658 22 6 0 2.416980 -1.301284 2.383375 23 6 0 -5.695607 -0.786902 -1.100022 24 6 0 3.953517 -0.574082 0.498796 25 6 0 -2.798457 3.644441 -0.421802 26 6 0 5.151760 -0.726327 1.207615 27 6 0 3.989664 -0.017003 -0.785361 28 6 0 6.357023 -0.323113 0.655855 29 6 0 5.189568 0.387710 -1.348620 30 6 0 6.378881 0.237075 -0.626865 31 6 0 7.624963 0.654465 -1.203873 32 1 0 -1.530684 -1.998298 1.060821 33 1 0 -0.311713 1.081036 1.105856 34 1 0 -1.733441 0.429167 1.952130 35 1 0 -0.159702 -2.178718 -1.667191 36 1 0 -1.814757 -2.714485 -1.309963 37 1 0 -0.436476 -3.527465 -0.547864 38 1 0 -1.011847 1.182595 -1.366730 39 1 0 -2.757879 0.030838 -2.532850 40 1 0 -5.983272 -1.271812 0.986490 41 1 0 -5.164120 -0.275478 -3.113352 42 1 0 -3.611531 2.120418 2.212943 43 1 0 3.101841 -1.308158 3.218276 44 1 0 -2.866358 4.390500 -1.200294 45 1 0 5.152427 -1.174164 2.195086 46 1 0 3.063244 0.096699 -1.335566 47 1 0 7.280163 -0.445760 1.210611 48 1 0 5.209116 0.820714 -2.342263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447539 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600388 4.266424 6.292518 0.000000 5 N 5.073553 3.504788 6.083719 2.957507 0.000000 6 N 2.560131 5.326188 8.705484 3.094974 4.809862 7 N 5.960945 4.641665 6.400632 2.825025 1.353436 8 N 7.158810 4.711082 5.976018 4.773510 2.188211 9 N 9.348244 12.812784 15.747513 9.485757 11.056029 10 C 3.851196 2.891939 5.669485 1.406618 2.467403 11 C 2.834613 3.108520 6.372227 2.392220 3.829886 12 C 3.662993 2.939982 6.368961 2.406990 1.449562 13 C 5.014521 2.369989 4.133550 2.419562 2.855145 14 C 3.920974 4.117750 6.399136 2.823203 5.019434 15 C 1.745161 4.152016 7.838614 3.014780 4.311443 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250863 3.613670 3.610466 2.745886 3.614092 18 C 2.534430 6.246779 9.962525 4.363118 5.654923 19 C 6.542093 2.333259 2.343746 4.864581 4.394606 20 C 7.399413 4.108215 2.353794 4.133795 4.587292 21 C 5.942310 3.574217 5.813409 4.189623 1.340555 22 C 1.715644 6.006149 10.146343 5.111543 5.867034 23 C 7.497145 3.587561 1.341007 4.989481 4.890147 24 C 3.981741 7.621466 11.115300 5.148690 6.605110 25 C 7.097845 5.186422 6.301240 4.033397 2.089188 26 C 4.705954 8.723675 12.422354 6.530447 7.787354 27 C 4.968841 8.019913 11.038844 4.835149 6.607261 28 C 6.079921 9.991658 13.521006 7.446019 8.792776 29 C 6.287149 9.380925 12.255653 6.006914 7.762714 30 C 6.759633 10.287483 13.446230 7.222113 8.782562 31 C 8.190716 11.680281 14.706794 8.450439 10.020634 32 H 2.775463 2.361878 6.079354 3.304362 4.075889 33 H 3.335196 3.903875 7.419371 2.568205 2.075246 34 H 3.345028 2.316636 6.387178 3.352672 2.059613 35 H 4.387731 4.968389 6.946094 2.533526 5.201977 36 H 4.787804 3.928091 5.468437 3.115233 5.151568 37 H 3.827748 4.632077 7.092943 3.849694 5.928579 38 H 5.213110 4.584048 6.351274 0.972456 2.489184 39 H 6.457843 4.491645 4.493391 2.328319 3.849139 40 H 6.948553 2.570483 2.608283 5.836133 5.084406 41 H 8.352199 5.191126 2.597541 4.752725 5.393323 42 H 5.821957 3.149635 5.825194 4.845616 2.128084 43 H 2.452566 6.815097 11.105004 6.151122 6.682494 44 H 8.044094 6.188548 6.756345 4.634248 3.130033 45 H 4.439710 8.714470 12.666759 7.041166 8.080148 46 H 4.897775 7.386166 10.110489 3.881203 5.889421 47 H 6.780734 10.858194 14.517654 8.492900 9.729347 48 H 7.108158 9.844288 12.366009 6.147196 8.023714 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979099 2.254852 0.000000 9 N 7.612382 10.695638 12.765243 0.000000 10 C 3.202961 2.981005 4.423998 10.333080 0.000000 11 C 2.491290 4.471484 5.864492 10.045717 1.558402 12 C 3.549766 2.430093 3.603318 10.350756 1.548989 13 C 4.651895 3.361867 4.203077 11.779292 1.536036 14 C 3.034388 5.406957 6.926061 10.127372 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509287 4.204497 4.387976 12.884818 2.574380 17 C 5.475416 3.645470 4.511202 12.166808 2.548322 18 C 1.379250 6.026475 7.801380 6.864872 4.410784 19 C 6.842164 5.098883 4.858600 14.183301 3.864265 20 C 6.814940 4.635699 4.969172 13.523122 3.842576 21 C 6.047938 2.199929 1.323503 12.298052 3.533846 22 C 2.314101 6.502049 7.984025 7.766371 4.791467 23 C 7.380463 5.253566 5.111382 14.448954 4.328487 24 C 2.458086 6.737568 8.668005 5.389379 5.515266 25 C 6.440143 1.321899 1.355337 11.800356 4.085008 26 C 3.735952 7.973070 9.819394 4.831777 6.818201 27 C 2.840964 6.460179 8.564305 4.832479 5.545676 28 C 4.873691 8.819358 10.745458 3.509286 7.911223 29 C 4.223580 7.473547 9.607422 3.509909 6.839729 30 C 5.069438 8.597602 10.649719 2.595193 7.921458 31 C 6.470616 9.728357 11.796115 1.159968 9.242878 32 H 3.327891 4.961263 5.978549 10.939911 2.140846 33 H 2.962033 2.720159 4.199038 9.365024 2.164533 34 H 3.988903 3.304958 3.917119 10.994528 2.197698 35 H 2.807883 5.334175 7.110246 9.346138 2.829652 36 H 4.068377 5.512141 6.830549 11.090790 2.771192 37 H 3.275122 6.411625 7.883621 10.194378 3.500348 38 H 3.768756 1.993181 4.083148 9.650548 1.934901 39 H 5.246346 3.541893 4.828569 11.462974 2.713068 40 H 7.577760 5.921293 5.385472 15.026321 4.725859 41 H 7.554439 5.219718 5.571426 13.929300 4.711315 42 H 6.373577 3.227732 2.152703 12.893973 3.924777 43 H 3.356631 7.350137 8.731325 7.731067 5.807648 44 H 7.161660 2.101098 2.150310 11.999252 4.923984 45 H 4.090997 8.429998 10.129684 5.633763 7.125681 46 H 2.471786 5.645131 7.815808 5.650269 4.742728 47 H 5.836448 9.800448 11.667064 3.491821 8.899250 48 H 4.855992 7.557860 9.746082 3.492575 7.152577 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075943 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839504 4.492044 17 C 3.566391 3.638965 1.394844 3.627522 4.912191 18 C 3.672707 4.410193 5.889777 4.293177 2.217647 19 C 4.448053 4.387812 2.448925 4.862400 5.831680 20 C 4.744008 4.798510 2.438489 4.688917 6.168099 21 C 4.829585 2.528447 3.456224 6.032827 5.413414 22 C 3.915481 4.550162 6.181601 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194214 6.529096 24 C 4.940782 5.521578 7.020510 5.352437 3.585841 25 C 5.612390 3.475024 4.082586 6.531204 6.171634 26 C 6.159977 6.701188 8.326040 6.588371 4.722531 27 C 5.225219 5.707765 7.007959 5.441397 4.126025 28 C 7.353709 7.814514 9.423603 7.673775 5.972425 29 C 6.586580 6.977945 8.276332 6.709242 5.510734 30 C 7.537883 7.935840 9.402857 7.727178 6.302620 31 C 8.918587 9.259368 10.704540 9.041171 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183618 2.624188 34 H 2.746183 1.089004 2.863496 4.224627 3.071141 35 H 2.167379 4.190732 3.542107 1.090530 2.755186 36 H 2.171114 4.245628 2.704910 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726329 38 H 3.224362 2.424005 2.714046 3.780127 3.754698 39 H 3.753463 3.880688 2.130288 3.631865 4.938107 40 H 5.161220 5.067868 3.424289 5.643454 6.474509 41 H 5.624891 5.706663 3.422490 5.391191 7.023713 42 H 4.987570 2.864246 3.752463 6.271981 5.568175 43 H 4.950374 5.420832 7.181151 5.813844 3.495998 44 H 6.467613 4.458130 4.880590 7.254550 7.021235 45 H 6.338680 6.919276 8.607020 6.861760 4.846115 46 H 4.581844 5.060411 6.146643 4.726501 3.725672 47 H 8.289198 8.740412 10.414999 8.629803 6.866145 48 H 7.053627 7.377338 8.512017 7.063635 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796360 0.000000 19 C 1.383854 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510822 4.147664 6.837618 4.230607 4.780758 22 C 6.655096 7.280239 1.367515 8.010437 8.550313 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899973 7.769320 1.475714 9.253532 9.142175 25 C 4.683040 4.173633 7.310926 5.294667 4.836380 26 C 9.123620 9.133871 2.510061 10.488923 10.501127 27 C 8.072778 7.528455 2.483908 9.379330 8.906637 28 C 10.312722 10.122478 3.780505 11.670741 11.502622 29 C 9.391451 8.693903 3.763538 10.679797 10.060451 30 C 10.434102 9.927460 4.269714 11.758903 11.304755 31 C 11.781777 11.146803 5.704916 13.091570 12.513646 32 H 2.751928 3.850039 4.310123 3.981661 4.820208 33 H 4.138133 4.472478 3.618169 5.461287 5.724491 34 H 2.923812 4.160708 4.696611 4.203034 5.158415 35 H 4.565803 3.833893 4.109529 5.587752 4.990378 36 H 3.377844 3.005264 5.356392 4.164647 3.854494 37 H 4.558884 4.630798 4.321855 5.527154 5.584717 38 H 3.997524 2.873337 4.912438 5.045685 4.187607 39 H 3.350683 1.082981 6.586856 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901722 3.399786 1.083112 42 H 3.411918 4.634010 7.088802 4.058822 5.147554 43 H 7.572315 8.317320 2.212293 8.917379 9.574535 44 H 5.567527 4.712704 8.037165 6.062598 5.266645 45 H 9.261734 9.535068 2.740362 10.627616 10.875142 46 H 7.295591 6.557486 2.672964 8.559999 7.927330 47 H 11.252220 11.157565 4.654904 12.617886 12.535421 48 H 9.716669 8.764539 4.630724 10.951182 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886631 0.000000 23 C 4.793615 8.843796 0.000000 24 C 7.841124 2.537993 9.783001 0.000000 25 C 2.091132 7.715569 5.337626 8.014524 0.000000 26 C 8.966715 3.031832 11.090277 1.400496 9.217623 27 C 7.909657 3.763456 9.720918 1.400251 7.721201 28 C 9.996827 4.411925 12.188687 2.421671 10.036217 29 C 9.057135 4.946487 10.951190 2.421943 8.676049 30 C 10.038534 5.208143 12.127064 2.794186 9.791615 31 C 11.270350 6.619395 13.398728 4.229411 10.871949 32 H 4.832633 4.221260 4.845958 5.693921 5.970421 33 H 3.239209 3.840999 6.110762 4.615206 3.884415 34 H 2.644660 4.517348 5.147156 5.954845 4.136158 35 H 6.343086 4.880191 5.736295 4.917817 6.513310 36 H 6.020107 5.791847 4.338277 6.412949 6.495570 37 H 6.910560 4.657280 5.956008 5.393516 7.551892 38 H 3.705132 5.655953 5.087992 5.587570 3.185208 39 H 4.597539 7.261060 3.369265 7.389157 4.185247 40 H 4.720480 8.515656 2.161347 9.973187 6.024606 41 H 5.585738 9.420158 2.144185 9.811630 5.310985 42 H 1.080328 6.933977 4.875614 8.211491 3.150495 43 H 7.625575 1.079879 9.813995 2.942752 8.520089 44 H 3.135364 8.552939 5.900864 8.604922 1.080400 45 H 9.182664 2.744864 11.344054 2.162148 9.658345 46 H 7.219916 4.025238 8.806458 2.146489 6.912379 47 H 10.897030 5.075218 13.184310 3.404368 10.998778 48 H 9.324427 5.884773 11.092366 3.404938 8.705334 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755559 4.825374 6.829800 6.063765 6.962660 34 H 7.021072 6.359784 8.228113 7.669727 8.514568 35 H 6.211729 4.761080 7.162926 5.941610 7.047794 36 H 7.669637 6.422066 8.738483 7.660658 8.735790 37 H 6.492801 5.654244 7.607130 6.900883 7.786340 38 H 6.947035 5.176113 7.788340 6.252177 7.487608 39 H 8.782185 6.970319 9.663050 8.043113 9.335721 40 H 11.150578 10.206540 12.381123 11.534258 12.557965 41 H 11.193364 9.448710 12.122125 10.523923 11.818892 42 H 9.268760 8.446098 10.381109 9.651236 10.555559 43 H 2.929753 4.299351 4.258230 5.300104 5.283166 44 H 9.811736 8.161084 10.523031 8.996792 10.151562 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147738 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276934 3.312132 0.000000 34 H 9.878807 2.593864 1.778320 0.000000 35 H 8.297143 3.058462 4.282393 4.730454 0.000000 36 H 10.023442 2.492837 4.743554 4.531049 1.775913 37 H 9.105256 2.474572 4.897820 4.856647 1.774434 38 H 8.654474 4.034882 2.571805 3.478962 3.480640 39 H 10.486109 4.305563 4.508527 4.617703 3.518811 40 H 13.917337 4.512077 6.141394 4.678339 6.463626 41 H 12.964241 5.796006 6.571735 6.158343 5.545981 42 H 11.835643 4.756168 3.632459 2.540783 6.741894 43 H 6.623135 5.156665 4.671500 5.291632 5.938292 44 H 11.136686 6.907490 4.774630 5.187816 7.120296 45 H 4.583693 6.828597 6.010755 7.074240 6.644172 46 H 4.597578 5.588905 4.280163 5.824745 3.959151 47 H 2.675653 8.947840 7.744589 9.086275 8.163117 48 H 2.675796 8.059325 6.514357 8.172773 6.186802 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979336 4.815211 0.000000 39 H 3.149877 4.689414 2.394787 0.000000 40 H 4.973079 6.181355 6.023024 4.948314 0.000000 41 H 4.518761 6.285521 4.734769 2.494155 4.297952 42 H 6.246242 7.042841 4.522380 5.255246 4.317009 43 H 6.830493 5.623950 6.644438 8.318934 9.355290 44 H 7.183224 8.308078 3.709120 4.560058 6.823413 45 H 7.949818 6.655647 7.499275 9.293995 11.201519 46 H 5.630125 5.099322 4.217406 5.943340 9.439503 47 H 9.706595 8.493272 8.834685 10.723942 13.291023 48 H 7.930830 7.348417 6.307377 8.008322 11.862917 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463367 7.604945 0.000000 44 H 5.541737 4.166382 9.360441 0.000000 45 H 11.636937 9.362775 2.295599 10.334167 0.000000 46 H 8.425471 7.825597 4.765772 7.322241 4.294797 47 H 13.175198 11.234720 4.715170 11.495815 2.455000 48 H 10.459457 10.012140 6.316035 8.902850 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833691 0.0627302 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 3103.0275713544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854512500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -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 3.11D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000003149 -0.000002242 2 9 0.000000328 -0.000002216 -0.000000312 3 9 -0.000000247 0.000001916 0.000000441 4 8 -0.000000396 0.000001309 0.000000627 5 7 0.000000221 -0.000001070 0.000003551 6 7 -0.000000036 -0.000000379 -0.000001408 7 7 -0.000000321 0.000000280 0.000003804 8 7 0.000000411 -0.000001045 0.000005216 9 7 -0.000000539 0.000001928 -0.000000428 10 6 0.000000062 0.000000125 0.000000049 11 6 0.000000002 -0.000000336 -0.000001599 12 6 0.000000344 -0.000001273 0.000001489 13 6 -0.000000108 0.000000666 -0.000000104 14 6 -0.000000237 0.000001118 -0.000003088 15 6 0.000000236 -0.000001383 -0.000001910 16 6 0.000000172 -0.000000447 -0.000000068 17 6 -0.000000233 0.000002281 0.000000791 18 6 0.000000125 -0.000001371 -0.000001798 19 6 0.000000127 -0.000000142 0.000000199 20 6 -0.000000355 0.000002756 0.000000596 21 6 0.000000390 -0.000001306 0.000003875 22 6 0.000000606 -0.000003361 -0.000002119 23 6 -0.000000491 0.000001590 0.000000184 24 6 0.000000156 -0.000000772 -0.000001474 25 6 -0.000000153 0.000001219 0.000005822 26 6 0.000000326 -0.000001746 -0.000001996 27 6 -0.000000146 0.000000982 -0.000000904 28 6 0.000000044 -0.000001183 -0.000001441 29 6 -0.000000564 0.000001544 -0.000000546 30 6 -0.000000268 0.000000639 -0.000000952 31 6 0.000000272 0.000001340 -0.000000891 32 1 0.000000230 -0.000001306 -0.000002104 33 1 0.000000347 -0.000001479 0.000001655 34 1 0.000000396 -0.000002421 0.000000983 35 1 -0.000000406 0.000002103 -0.000002658 36 1 -0.000000333 0.000001695 -0.000002973 37 1 -0.000000203 0.000000671 -0.000004328 38 1 -0.000000397 0.000001742 0.000001805 39 1 -0.000000457 0.000003255 0.000000753 40 1 0.000000138 -0.000001121 -0.000000182 41 1 -0.000000699 0.000004054 0.000000857 42 1 0.000000602 -0.000002762 0.000003618 43 1 0.000000730 -0.000004229 -0.000002216 44 1 -0.000000102 0.000001540 0.000006389 45 1 0.000000459 -0.000003022 -0.000002499 46 1 -0.000000233 0.000001629 -0.000000398 47 1 0.000000295 -0.000001784 -0.000002056 48 1 -0.000000467 0.000002925 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000667 RMS 0.000000124 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= 6.37D-12 DEPred=-2.22D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.03894153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Quartic linear search produced a step of -0.51661. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06449 0.00000 -0.00000 0.00000 -0.00000 2.06449 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61912 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.549059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762552 -1.702656 2.596021 2 9 0 -3.549737 -0.996902 1.767336 3 9 0 -6.992077 -0.956227 -1.398011 4 8 0 -0.814858 0.235581 -1.266440 5 7 0 -2.117976 2.018919 0.700398 6 7 0 1.555441 -1.053188 0.250006 7 7 0 -1.848153 2.725547 -0.421949 8 7 0 -3.657526 3.572049 0.623977 9 7 0 8.632049 0.992310 -1.669870 10 6 0 -1.513917 -0.222746 -0.135146 11 6 0 -0.878893 -1.581471 0.288209 12 6 0 -1.366023 0.817223 1.003255 13 6 0 -2.998721 -0.432976 -0.467662 14 6 0 -0.818778 -2.562067 -0.887488 15 6 0 0.489165 -1.409268 0.897561 16 6 0 -3.943089 -0.804508 0.487840 17 6 0 -3.470897 -0.248777 -1.767166 18 6 0 2.658558 -0.984806 1.075104 19 6 0 -5.286276 -0.986567 0.208996 20 6 0 -4.810137 -0.420915 -2.100100 21 6 0 -3.202384 2.529642 1.300655 22 6 0 2.416979 -1.301296 2.383374 23 6 0 -5.695609 -0.786898 -1.100018 24 6 0 3.953513 -0.574083 0.498796 25 6 0 -2.798440 3.644444 -0.421807 26 6 0 5.151757 -0.726339 1.207610 27 6 0 3.989656 -0.016985 -0.785353 28 6 0 6.357018 -0.323117 0.655852 29 6 0 5.189558 0.387735 -1.348609 30 6 0 6.378873 0.237090 -0.626859 31 6 0 7.624953 0.654489 -1.203865 32 1 0 -1.530688 -1.998303 1.060822 33 1 0 -0.311703 1.081028 1.105845 34 1 0 -1.733432 0.429168 1.952124 35 1 0 -0.159706 -2.178732 -1.667189 36 1 0 -1.814763 -2.714495 -1.309960 37 1 0 -0.436483 -3.527476 -0.547859 38 1 0 -1.011849 1.182579 -1.366743 39 1 0 -2.757876 0.030813 -2.532854 40 1 0 -5.983276 -1.271786 0.986499 41 1 0 -5.164120 -0.275497 -3.113353 42 1 0 -3.611510 2.120429 2.212943 43 1 0 3.101840 -1.308170 3.218273 44 1 0 -2.866339 4.390504 -1.200299 45 1 0 5.152426 -1.174191 2.195075 46 1 0 3.063234 0.096724 -1.335554 47 1 0 7.280160 -0.445772 1.210604 48 1 0 5.209103 0.820754 -2.342247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447544 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600391 4.266424 6.292515 0.000000 5 N 5.073555 3.504779 6.083722 2.957510 0.000000 6 N 2.560131 5.326190 8.705482 3.094972 4.809853 7 N 5.960949 4.641658 6.400633 2.825030 1.353436 8 N 7.158810 4.711072 5.976031 4.773516 2.188211 9 N 9.348243 12.812777 15.747508 9.485750 11.055999 10 C 3.851198 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108528 6.372227 2.392219 3.829887 12 C 3.662995 2.939979 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855147 14 C 3.920973 4.117763 6.399138 2.823200 5.019436 15 C 1.745161 4.152021 7.838613 3.014781 4.311441 16 C 5.233943 1.352351 3.588283 3.734315 3.368674 17 C 6.250861 3.613670 3.610466 2.745883 3.614099 18 C 2.534430 6.246780 9.962523 4.363117 5.654914 19 C 6.542094 2.333259 2.343746 4.864579 4.394604 20 C 7.399411 4.108216 2.353794 4.133791 4.587299 21 C 5.942310 3.574207 5.813419 4.189627 1.340555 22 C 1.715644 6.006151 10.146342 5.111546 5.867031 23 C 7.497144 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621464 11.115297 5.148687 6.605095 25 C 7.097848 5.186414 6.301249 4.033404 2.089188 26 C 4.705954 8.723674 12.422351 6.530445 7.787344 27 C 4.968840 8.019907 11.038839 4.835141 6.607233 28 C 6.079920 9.991655 13.521003 7.446017 8.792761 29 C 6.287148 9.380917 12.255648 6.006906 7.762683 30 C 6.759633 10.287478 13.446225 7.222107 8.782538 31 C 8.190715 11.680275 14.706790 8.450433 10.020607 32 H 2.775463 2.361890 6.079354 3.304361 4.075891 33 H 3.335199 3.903873 7.419372 2.568206 2.075246 34 H 3.345029 2.316632 6.387180 3.352672 2.059612 35 H 4.387730 4.968400 6.946097 2.533522 5.201977 36 H 4.787803 3.928106 5.468440 3.115229 5.151571 37 H 3.827746 4.632093 7.092946 3.849692 5.928580 38 H 5.213116 4.584045 6.351267 0.972456 2.489187 39 H 6.457840 4.491645 4.493392 2.328315 3.849150 40 H 6.948555 2.570483 2.608283 5.836132 5.084402 41 H 8.352196 5.191126 2.597541 4.752722 5.393333 42 H 5.821955 3.149624 5.825206 4.845619 2.128084 43 H 2.452567 6.815099 11.105003 6.151126 6.682492 44 H 8.044098 6.188541 6.756355 4.634256 3.130034 45 H 4.439710 8.714473 12.666757 7.041167 8.080146 46 H 4.897774 7.386158 10.110484 3.881193 5.889386 47 H 6.780734 10.858193 14.517651 8.492898 9.729336 48 H 7.108158 9.844279 12.366003 6.147186 8.023676 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695609 12.765204 0.000000 10 C 3.202957 2.981007 4.424002 10.333071 0.000000 11 C 2.491290 4.471487 5.864495 10.045717 1.558402 12 C 3.549757 2.430094 3.603318 10.350734 1.548989 13 C 4.651892 3.361869 4.203085 11.779285 1.536036 14 C 3.034391 5.406959 6.926066 10.127381 2.553754 15 C 1.297330 4.929590 6.487172 8.869376 2.546891 16 C 5.509286 4.204493 4.387976 12.884811 2.574380 17 C 5.475412 3.645478 4.511220 12.166801 2.548321 18 C 1.379249 6.026469 7.801369 6.864871 4.410781 19 C 6.842164 5.098879 4.858602 14.183294 3.864265 20 C 6.814936 4.635706 4.969192 13.523116 3.842575 21 C 6.047928 2.199929 1.323503 12.298017 3.533849 22 C 2.314101 6.502050 7.984020 7.766370 4.791467 23 C 7.380461 5.253567 5.111395 14.448948 4.328487 24 C 2.458086 6.737555 8.667986 5.389378 5.515261 25 C 6.440137 1.321899 1.355336 11.800320 4.085014 26 C 3.735951 7.973062 9.819381 4.831778 6.818197 27 C 2.840966 6.460152 8.564273 4.832479 5.545667 28 C 4.873690 8.819345 10.745438 3.509287 7.911218 29 C 4.223581 7.473516 9.607385 3.509909 6.839719 30 C 5.069439 8.597579 10.649688 2.595193 7.921450 31 C 6.470617 9.728331 11.796080 1.159968 9.242870 32 H 3.327891 4.961265 5.978552 10.939912 2.140846 33 H 2.962020 2.720161 4.199037 9.364997 2.164533 34 H 3.988893 3.304957 3.917118 10.994506 2.197698 35 H 2.807885 5.334176 7.110251 9.346147 2.829651 36 H 4.068379 5.512144 6.830558 11.090798 2.771192 37 H 3.275126 6.411627 7.883627 10.194393 3.500348 38 H 3.768754 1.993186 4.083153 9.650536 1.934901 39 H 5.246339 3.541907 4.828592 11.462967 2.713066 40 H 7.577761 5.921287 5.385468 15.026315 4.725859 41 H 7.554435 5.219728 5.571452 13.929294 4.711314 42 H 6.373566 3.227732 2.152703 12.893937 3.924779 43 H 3.356631 7.350138 8.731320 7.731065 5.807648 44 H 7.161655 2.101098 2.150310 11.999214 4.923989 45 H 4.090995 8.429999 10.129679 5.633764 7.125680 46 H 2.471788 5.645096 7.815770 5.650269 4.742715 47 H 5.836447 9.800439 11.667048 3.491821 8.899246 48 H 4.855994 7.557820 9.746037 3.492574 7.152565 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075945 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167462 3.088193 1.393861 3.839512 4.492046 17 C 3.566388 3.638967 1.394844 3.627517 4.912188 18 C 3.672707 4.410184 5.889775 4.293179 2.217647 19 C 4.448056 4.387811 2.448925 4.862408 5.831681 20 C 4.744005 4.798513 2.438489 4.688913 6.168096 21 C 4.829586 2.528447 3.456230 6.032831 5.413411 22 C 3.915481 4.550160 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194216 6.529096 24 C 4.940782 5.521564 7.020506 5.352441 3.585841 25 C 5.612394 3.475025 4.082594 6.531210 6.171635 26 C 6.159975 6.701179 8.326037 6.588371 4.722531 27 C 5.225220 5.707742 7.007952 5.441407 4.126026 28 C 7.353709 7.814501 9.423598 7.673777 5.972424 29 C 6.586581 6.977920 8.276325 6.709253 5.510735 30 C 7.537883 7.935820 9.402851 7.727185 6.302620 31 C 8.918588 9.259347 10.704533 9.041179 7.719751 32 H 1.093397 2.820925 2.634698 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183616 2.624184 34 H 2.746183 1.089004 2.863497 4.224627 3.071137 35 H 2.167379 4.190730 3.542109 1.090530 2.755186 36 H 2.171114 4.245629 2.704913 1.092567 3.447440 37 H 2.163717 4.705997 4.018386 1.092479 2.726329 38 H 3.224362 2.424007 2.714042 3.780124 3.754701 39 H 3.753456 3.880691 2.130287 3.631854 4.938102 40 H 5.161225 5.067866 3.424289 5.643465 6.474512 41 H 5.624887 5.706666 3.422490 5.391185 7.023709 42 H 4.987570 2.864246 3.752469 6.271985 5.568170 43 H 4.950375 5.420830 7.181151 5.813843 3.495998 44 H 6.467618 4.458131 4.880598 7.254557 7.021237 45 H 6.338678 6.919273 8.607019 6.861755 4.846113 46 H 4.581846 5.060381 6.146635 4.726516 3.725674 47 H 8.289197 8.740402 10.414996 8.629803 6.866145 48 H 7.053629 7.377308 8.512008 7.063650 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630168 6.796356 0.000000 19 C 1.383853 2.783011 7.991904 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510821 4.147678 6.837606 4.230608 4.780773 22 C 6.655096 7.280237 1.367515 8.010437 8.550311 23 C 2.364938 2.384115 8.634954 1.385980 1.384980 24 C 7.899970 7.769316 1.475714 9.253530 9.142170 25 C 4.683039 4.173651 7.310918 5.294668 4.836398 26 C 9.123618 9.133867 2.510061 10.488922 10.501123 27 C 8.072772 7.528449 2.483908 9.379324 8.906632 28 C 10.312719 10.122473 3.780504 11.670738 11.502617 29 C 9.391444 8.693896 3.763538 10.679791 10.060446 30 C 10.434097 9.927454 4.269713 11.758898 11.304750 31 C 11.781771 11.146797 5.704916 13.091565 12.513641 32 H 2.751932 3.850035 4.310123 3.981665 4.820204 33 H 4.138132 4.472480 3.618158 5.461287 5.724493 34 H 2.923811 4.160711 4.696601 4.203035 5.158418 35 H 4.565810 3.833889 4.109531 5.587758 4.990375 36 H 3.377855 3.005259 5.356393 4.164657 3.854491 37 H 4.558893 4.630793 4.321858 5.527163 5.584713 38 H 3.997519 2.873332 4.912439 5.045679 4.187601 39 H 3.350683 1.082981 6.586851 3.865955 2.145486 40 H 2.151598 3.865393 8.647052 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634023 7.088788 4.058825 5.147570 43 H 7.572315 8.317319 2.212293 8.917380 9.574534 44 H 5.567527 4.712723 8.037158 6.062598 5.266664 45 H 9.261734 9.535064 2.740362 10.627616 10.875138 46 H 7.295584 6.557479 2.672964 8.559992 7.927324 47 H 11.252217 11.157561 4.654903 12.617884 12.535417 48 H 9.716660 8.764532 4.630725 10.951175 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886625 0.000000 23 C 4.793624 8.843795 0.000000 24 C 7.841106 2.537993 9.782998 0.000000 25 C 2.091132 7.715567 5.337636 8.014508 0.000000 26 C 8.966702 3.031833 11.090274 1.400496 9.217612 27 C 7.909626 3.763455 9.720913 1.400251 7.721171 28 C 9.996808 4.411924 12.188684 2.421671 10.036200 29 C 9.057100 4.946485 10.951184 2.421943 8.676014 30 C 10.038506 5.208142 12.127059 2.794186 9.791587 31 C 11.270318 6.619394 13.398723 4.229411 10.871917 32 H 4.832636 4.221260 4.845957 5.693921 5.970425 33 H 3.239208 3.840996 6.110763 4.615189 3.884415 34 H 2.644659 4.517343 5.147158 5.954831 4.136157 35 H 6.343088 4.880191 5.736298 4.917821 6.513315 36 H 6.020114 5.791846 4.338281 6.412952 6.495579 37 H 6.910563 4.657279 5.956010 5.393522 7.551898 38 H 3.705136 5.655958 5.087986 5.587567 3.185214 39 H 4.597556 7.261056 3.369265 7.389150 4.185271 40 H 4.720477 8.515657 2.161347 9.973185 6.024602 41 H 5.585757 9.420155 2.144185 9.811625 5.311008 42 H 1.080328 6.933969 4.875625 8.211471 3.150494 43 H 7.625569 1.079879 9.813994 2.942751 8.520087 44 H 3.135364 8.552938 5.900874 8.604907 1.080400 45 H 9.182659 2.744865 11.344052 2.162148 9.658343 46 H 7.219879 4.025236 8.806452 2.146489 6.912342 47 H 10.897015 5.075218 13.184307 3.404368 10.998764 48 H 9.324385 5.884772 11.092359 3.404938 8.705289 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755548 4.825345 6.829785 6.063735 6.962637 34 H 7.021063 6.359762 8.228100 7.669703 8.514549 35 H 6.211728 4.761091 7.162927 5.941622 7.047801 36 H 7.669637 6.422075 8.738484 7.660668 8.735797 37 H 6.492802 5.654260 7.607134 6.900900 7.786352 38 H 6.947035 5.176101 7.788338 6.252164 7.487599 39 H 8.782178 6.970311 9.663044 8.043105 9.335714 40 H 11.150578 10.206535 12.381122 11.534252 12.557960 41 H 11.193360 9.448705 12.122120 10.523918 11.818887 42 H 9.268745 8.446067 10.381089 9.651201 10.555529 43 H 2.929753 4.299348 4.258229 5.300101 5.283164 44 H 9.811726 8.161055 10.523015 8.996757 10.151533 45 H 1.084278 3.402074 2.131801 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276908 3.312134 0.000000 34 H 9.878786 2.593865 1.778320 0.000000 35 H 8.297152 3.058463 4.282389 4.730453 0.000000 36 H 10.023449 2.492838 4.743553 4.531051 1.775913 37 H 9.105269 2.474573 4.897817 4.856647 1.774434 38 H 8.654464 4.034882 2.571809 3.478964 3.480636 39 H 10.486102 4.305556 4.508530 4.617705 3.518800 40 H 13.917332 4.512083 6.141394 4.678339 6.463635 41 H 12.964236 5.796001 6.571738 6.158347 5.545976 42 H 11.835610 4.756170 3.632457 2.540781 6.741896 43 H 6.623133 5.156665 4.671499 5.291628 5.938291 44 H 11.136653 6.907495 4.774630 5.187816 7.120302 45 H 4.583694 6.828595 6.010753 7.074237 6.644166 46 H 4.597578 5.588907 4.280126 5.824719 3.959170 47 H 2.675653 8.947840 7.744578 9.086265 8.163116 48 H 2.675797 8.059327 6.514321 8.172745 6.186819 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979331 4.815209 0.000000 39 H 3.149865 4.689402 2.394785 0.000000 40 H 4.973092 6.181368 6.023018 4.948314 0.000000 41 H 4.518753 6.285513 4.734764 2.494156 4.297952 42 H 6.246249 7.042844 4.522383 5.255261 4.317008 43 H 6.830492 5.623949 6.644444 8.318931 9.355292 44 H 7.183233 8.308085 3.709127 4.560084 6.823409 45 H 7.949813 6.655640 7.499279 9.293989 11.201520 46 H 5.630138 5.099344 4.217387 5.943332 9.439497 47 H 9.706594 8.493272 8.834685 10.723936 13.291022 48 H 7.930844 7.348440 6.307358 8.008315 11.862910 41 42 43 44 45 41 H 0.000000 42 H 6.043218 0.000000 43 H 10.463364 7.604936 0.000000 44 H 5.541763 4.166382 9.360440 0.000000 45 H 11.636932 9.362768 2.295602 10.334166 0.000000 46 H 8.425466 7.825562 4.765769 7.322204 4.294798 47 H 13.175193 11.234703 4.715170 11.495802 2.455000 48 H 10.459452 10.012099 6.316032 8.902805 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627304 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 3103.0277952211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9856751240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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= -0.000000 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 3.33D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2294 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1330 231. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000571 -0.000003354 -0.000002228 2 9 0.000000399 -0.000002278 -0.000000444 3 9 -0.000000328 0.000001917 0.000000407 4 8 -0.000000242 0.000001704 0.000000590 5 7 0.000000153 -0.000000768 0.000002903 6 7 0.000000103 -0.000000388 -0.000001636 7 7 0.000000000 0.000000662 0.000004170 8 7 -0.000000061 -0.000000699 0.000005496 9 7 -0.000000177 0.000001859 -0.000000574 10 6 -0.000000051 0.000000205 0.000000217 11 6 0.000000005 -0.000000379 -0.000001741 12 6 0.000000270 -0.000001200 0.000001499 13 6 -0.000000063 0.000000654 0.000000241 14 6 -0.000000239 0.000001104 -0.000002988 15 6 0.000000142 -0.000001269 -0.000001755 16 6 0.000000004 -0.000000517 0.000000026 17 6 -0.000000426 0.000002322 0.000000487 18 6 0.000000220 -0.000001503 -0.000001661 19 6 0.000000046 -0.000000233 -0.000000062 20 6 -0.000000521 0.000002809 0.000000664 21 6 0.000000454 -0.000001797 0.000004232 22 6 0.000000460 -0.000003107 -0.000002079 23 6 -0.000000164 0.000001521 0.000000378 24 6 0.000000074 -0.000000767 -0.000001470 25 6 0.000000336 0.000000358 0.000005276 26 6 0.000000290 -0.000001651 -0.000001908 27 6 -0.000000135 0.000000866 -0.000000816 28 6 0.000000166 -0.000000897 -0.000001851 29 6 -0.000000037 0.000001465 -0.000000482 30 6 0.000000012 0.000000639 -0.000001081 31 6 -0.000000721 0.000001216 -0.000000490 32 1 0.000000172 -0.000001350 -0.000002105 33 1 0.000000260 -0.000001451 0.000001586 34 1 0.000000437 -0.000002520 0.000001033 35 1 -0.000000408 0.000002112 -0.000002642 36 1 -0.000000361 0.000001701 -0.000002972 37 1 -0.000000209 0.000000686 -0.000004307 38 1 -0.000000266 0.000001770 0.000001826 39 1 -0.000000554 0.000003351 0.000000772 40 1 0.000000210 -0.000001188 -0.000000227 41 1 -0.000000678 0.000004132 0.000000907 42 1 0.000000499 -0.000002795 0.000003633 43 1 0.000000651 -0.000004230 -0.000002250 44 1 -0.000000166 0.000001616 0.000006357 45 1 0.000000446 -0.000002898 -0.000002478 46 1 -0.000000294 0.000001550 -0.000000460 47 1 0.000000217 -0.000001721 -0.000002021 48 1 -0.000000496 0.000002741 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000128 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= -9.09D-13 DEPred=-3.55D-11 R= 2.56D-02 Trust test= 2.56D-02 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.73849136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43302 0.56698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 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0.00000 3.14071 D97 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D101 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.450820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702641 2.596024 2 9 0 -3.549741 -0.996911 1.767331 3 9 0 -6.992071 -0.956236 -1.398027 4 8 0 -0.814857 0.235592 -1.266433 5 7 0 -2.117986 2.018920 0.700409 6 7 0 1.555443 -1.053184 0.250007 7 7 0 -1.848162 2.725553 -0.421935 8 7 0 -3.657541 3.572045 0.623989 9 7 0 8.632056 0.992283 -1.669883 10 6 0 -1.513918 -0.222741 -0.135142 11 6 0 -0.878892 -1.581465 0.288210 12 6 0 -1.366030 0.817225 1.003263 13 6 0 -2.998720 -0.432974 -0.467663 14 6 0 -0.818775 -2.562060 -0.887487 15 6 0 0.489166 -1.409261 0.897562 16 6 0 -3.943089 -0.804513 0.487834 17 6 0 -3.470892 -0.248772 -1.767168 18 6 0 2.658560 -0.984799 1.075104 19 6 0 -5.286275 -0.986576 0.208985 20 6 0 -4.810131 -0.420913 -2.100107 21 6 0 -3.202398 2.529637 1.300665 22 6 0 2.416980 -1.301283 2.383375 23 6 0 -5.695605 -0.786903 -1.100029 24 6 0 3.953516 -0.574082 0.498794 25 6 0 -2.798451 3.644448 -0.421792 26 6 0 5.151759 -0.726326 1.207613 27 6 0 3.989662 -0.017002 -0.785362 28 6 0 6.357021 -0.323112 0.655852 29 6 0 5.189565 0.387712 -1.348621 30 6 0 6.378878 0.237077 -0.626867 31 6 0 7.624959 0.654468 -1.203875 32 1 0 -1.530686 -1.998299 1.060824 33 1 0 -0.311712 1.081033 1.105858 34 1 0 -1.733441 0.429166 1.952130 35 1 0 -0.159704 -2.178723 -1.667188 36 1 0 -1.814760 -2.714487 -1.309960 37 1 0 -0.436480 -3.527468 -0.547860 38 1 0 -1.011851 1.182589 -1.366734 39 1 0 -2.757870 0.030824 -2.532852 40 1 0 -5.983277 -1.271800 0.986484 41 1 0 -5.164111 -0.275493 -3.113361 42 1 0 -3.611525 2.120419 2.212949 43 1 0 3.101841 -1.308155 3.218275 44 1 0 -2.866350 4.390510 -1.200281 45 1 0 5.152426 -1.174164 2.195084 46 1 0 3.063241 0.096700 -1.335567 47 1 0 7.280161 -0.445758 1.210609 48 1 0 5.209112 0.820716 -2.342265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447546 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600385 4.266424 6.292514 0.000000 5 N 5.073547 3.504780 6.083723 2.957510 0.000000 6 N 2.560130 5.326194 8.705481 3.094973 4.809862 7 N 5.960941 4.641659 6.400634 2.825031 1.353436 8 N 7.158803 4.711073 5.976033 4.773517 2.188211 9 N 9.348243 12.812787 15.747506 9.485754 11.056024 10 C 3.851194 2.891940 5.669484 1.406618 2.467405 11 C 2.834613 3.108527 6.372226 2.392219 3.829887 12 C 3.662988 2.939980 6.368963 2.406992 1.449562 13 C 5.014520 2.369989 4.133549 2.419560 2.855147 14 C 3.920976 4.117757 6.399132 2.823202 5.019436 15 C 1.745161 4.152024 7.838614 3.014779 4.311443 16 C 5.233944 1.352351 3.588283 3.734315 3.368674 17 C 6.250859 3.613670 3.610466 2.745882 3.614100 18 C 2.534430 6.246785 9.962523 4.363116 5.654920 19 C 6.542096 2.333259 2.343746 4.864579 4.394605 20 C 7.399411 4.108216 2.353794 4.133791 4.587300 21 C 5.942303 3.574208 5.813421 4.189627 1.340555 22 C 1.715644 6.006156 10.146344 5.111542 5.867030 23 C 7.497146 3.587561 1.341007 4.989477 4.890151 24 C 3.981741 7.621471 11.115297 5.148687 6.605107 25 C 7.097839 5.186416 6.301251 4.033405 2.089188 26 C 4.705954 8.723680 12.422351 6.530444 7.787351 27 C 4.968841 8.019916 11.038839 4.835146 6.607258 28 C 6.079921 9.991662 13.521002 7.446017 8.792772 29 C 6.287148 9.380928 12.255647 6.006911 7.762710 30 C 6.759633 10.287487 13.446225 7.222110 8.782558 31 C 8.190715 11.680285 14.706789 8.450437 10.020630 32 H 2.775464 2.361888 6.079356 3.304361 4.075889 33 H 3.335188 3.903874 7.419373 2.568207 2.075247 34 H 3.345024 2.316633 6.387180 3.352672 2.059612 35 H 4.387732 4.968396 6.946089 2.533525 5.201980 36 H 4.787806 3.928098 5.468432 3.115231 5.151570 37 H 3.827752 4.632087 7.092940 3.849694 5.928581 38 H 5.213110 4.584045 6.351266 0.972456 2.489189 39 H 6.457837 4.491645 4.493392 2.328314 3.849149 40 H 6.948559 2.570483 2.608283 5.836132 5.084403 41 H 8.352196 5.191126 2.597541 4.752721 5.393333 42 H 5.821950 3.149626 5.825208 4.845619 2.128084 43 H 2.452566 6.815104 11.105005 6.151120 6.682490 44 H 8.044089 6.188542 6.756358 4.634258 3.130034 45 H 4.439710 8.714477 12.666757 7.041164 8.080145 46 H 4.897775 7.386169 10.110483 3.881201 5.889418 47 H 6.780733 10.858199 14.517650 8.492897 9.729343 48 H 7.108158 9.844291 12.366002 6.147194 8.023710 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979098 2.254852 0.000000 9 N 7.612382 10.695633 12.765235 0.000000 10 C 3.202960 2.981007 4.424003 10.333078 0.000000 11 C 2.491290 4.471487 5.864495 10.045717 1.558402 12 C 3.549765 2.430094 3.603318 10.350753 1.548989 13 C 4.651893 3.361869 4.203085 11.779289 1.536036 14 C 3.034388 5.406961 6.926066 10.127374 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509288 4.204493 4.387976 12.884817 2.574380 17 C 5.475410 3.645478 4.511221 12.166801 2.548320 18 C 1.379249 6.026474 7.801376 6.864872 4.410782 19 C 6.842165 5.098880 4.858603 14.183299 3.864265 20 C 6.814935 4.635706 4.969193 13.523114 3.842575 21 C 6.047937 2.199929 1.323503 12.298045 3.533849 22 C 2.314101 6.502047 7.984020 7.766371 4.791465 23 C 7.380461 5.253567 5.111396 14.448948 4.328487 24 C 2.458086 6.737566 8.668000 5.389379 5.515264 25 C 6.440144 1.321899 1.355336 11.800347 4.085014 26 C 3.735951 7.973067 9.819388 4.831777 6.818199 27 C 2.840965 6.460176 8.564301 4.832479 5.545674 28 C 4.873691 8.819355 10.745451 3.509287 7.911221 29 C 4.223581 7.473544 9.607417 3.509909 6.839727 30 C 5.069439 8.597599 10.649712 2.595193 7.921455 31 C 6.470616 9.728354 11.796108 1.159968 9.242876 32 H 3.327891 4.961264 5.978551 10.939911 2.140846 33 H 2.962031 2.720161 4.199037 9.365020 2.164533 34 H 3.988903 3.304957 3.917118 10.994526 2.197698 35 H 2.807882 5.334179 7.110253 9.346139 2.829652 36 H 4.068377 5.512145 6.830556 11.090791 2.771192 37 H 3.275123 6.411629 7.883626 10.194382 3.500348 38 H 3.768757 1.993188 4.083154 9.650547 1.934901 39 H 5.246337 3.541906 4.828592 11.462964 2.713066 40 H 7.577763 5.921288 5.385470 15.026321 4.725859 41 H 7.554432 5.219728 5.571452 13.929289 4.711314 42 H 6.373576 3.227732 2.152703 12.893966 3.924779 43 H 3.356631 7.350133 8.731318 7.731066 5.807646 44 H 7.161662 2.101098 2.150310 11.999242 4.923990 45 H 4.090996 8.429995 10.129677 5.633763 7.125679 46 H 2.471787 5.645128 7.815804 5.650269 4.742726 47 H 5.836448 9.800444 11.667056 3.491821 8.899248 48 H 4.855993 7.557856 9.746077 3.492574 7.152575 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839507 4.492047 17 C 3.566387 3.638967 1.394844 3.627515 4.912187 18 C 3.672707 4.410191 5.889776 4.293178 2.217647 19 C 4.448055 4.387812 2.448925 4.862402 5.831682 20 C 4.744005 4.798513 2.438489 4.688910 6.168096 21 C 4.829586 2.528447 3.456230 6.032830 5.413414 22 C 3.915481 4.550160 6.181601 4.770557 2.436343 23 C 5.075359 5.073685 2.792551 5.194211 6.529096 24 C 4.940782 5.521575 7.020508 5.352438 3.585841 25 C 5.612395 3.475025 4.082595 6.531211 6.171636 26 C 6.159976 6.701185 8.326038 6.588372 4.722531 27 C 5.225219 5.707763 7.007956 5.441399 4.126026 28 C 7.353709 7.814511 9.423600 7.673776 5.972425 29 C 6.586580 6.977942 8.276329 6.709244 5.510735 30 C 7.537883 7.935837 9.402854 7.727180 6.302620 31 C 8.918587 9.259366 10.704537 9.041173 7.719751 32 H 1.093397 2.820922 2.634699 2.149549 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624186 34 H 2.746183 1.089004 2.863497 4.224626 3.071141 35 H 2.167379 4.190733 3.542106 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726329 38 H 3.224363 2.424009 2.714041 3.780126 3.754700 39 H 3.753456 3.880690 2.130287 3.631854 4.938100 40 H 5.161224 5.067867 3.424289 5.643458 6.474514 41 H 5.624887 5.706666 3.422489 5.391182 7.023708 42 H 4.987570 2.864246 3.752470 6.271983 5.568174 43 H 4.950375 5.420829 7.181151 5.813845 3.495998 44 H 6.467618 4.458131 4.880599 7.254559 7.021238 45 H 6.338679 6.919273 8.607019 6.861760 4.846115 46 H 4.581845 5.060408 6.146640 4.726503 3.725673 47 H 8.289198 8.740409 10.414997 8.629804 6.866145 48 H 7.053628 7.377335 8.512014 7.063638 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796354 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510822 4.147679 6.837614 4.230610 4.780774 22 C 6.655099 7.280236 1.367515 8.010440 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384980 24 C 7.899974 7.769314 1.475714 9.253533 9.142169 25 C 4.683041 4.173652 7.310923 5.294670 4.836399 26 C 9.123621 9.133865 2.510061 10.488924 10.501121 27 C 8.072778 7.528448 2.483908 9.379328 8.906630 28 C 10.312723 10.122471 3.780504 11.670741 11.502615 29 C 9.391451 8.693895 3.763538 10.679795 10.060444 30 C 10.434102 9.927453 4.269714 11.758902 11.304748 31 C 11.781777 11.146796 5.704916 13.091569 12.513639 32 H 2.751933 3.850037 4.310124 3.981666 4.820207 33 H 4.138132 4.472480 3.618166 5.461288 5.724493 34 H 2.923811 4.160711 4.696610 4.203035 5.158418 35 H 4.565806 3.833885 4.109529 5.587752 4.990369 36 H 3.377847 3.005256 5.356392 4.164648 3.854486 37 H 4.558888 4.630791 4.321857 5.527157 5.584710 38 H 3.997519 2.873330 4.912440 5.045678 4.187599 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411918 4.634024 7.088797 4.058827 5.147570 43 H 7.572318 8.317317 2.212293 8.917383 9.574533 44 H 5.567528 4.712724 8.037162 6.062600 5.266665 45 H 9.261736 9.535062 2.740362 10.627618 10.875137 46 H 7.295591 6.557479 2.672965 8.559997 7.927322 47 H 11.252221 11.157559 4.654903 12.617886 12.535415 48 H 9.716667 8.764532 4.630725 10.951179 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793626 8.843796 0.000000 24 C 7.841120 2.537993 9.782998 0.000000 25 C 2.091132 7.715565 5.337637 8.014520 0.000000 26 C 8.966710 3.031832 11.090275 1.400496 9.217617 27 C 7.909652 3.763456 9.720914 1.400251 7.721196 28 C 9.996822 4.411924 12.188684 2.421671 10.036210 29 C 9.057130 4.946487 10.951185 2.421943 8.676044 30 C 10.038529 5.208142 12.127059 2.794186 9.791609 31 C 11.270344 6.619394 13.398723 4.229411 10.871942 32 H 4.832634 4.221260 4.845959 5.693921 5.970425 33 H 3.239208 3.840995 6.110763 4.615203 3.884415 34 H 2.644659 4.517347 5.147159 5.954844 4.136157 35 H 6.343090 4.880191 5.736291 4.917817 6.513318 36 H 6.020111 5.791847 4.338273 6.412950 6.495579 37 H 6.910562 4.657282 5.956005 5.393518 7.551899 38 H 3.705137 5.655955 5.087984 5.587571 3.185216 39 H 4.597556 7.261052 3.369265 7.389147 4.185271 40 H 4.720479 8.515662 2.161347 9.973189 6.024604 41 H 5.585757 9.420153 2.144185 9.811622 5.311009 42 H 1.080328 6.933972 4.875627 8.211486 3.150494 43 H 7.625569 1.079879 9.813996 2.942752 8.520083 44 H 3.135364 8.552934 5.900876 8.604917 1.080400 45 H 9.182658 2.744864 11.344053 2.162148 9.658339 46 H 7.219912 4.025238 8.806453 2.146489 6.912375 47 H 10.897024 5.075218 13.184307 3.404368 10.998770 48 H 9.324422 5.884773 11.092360 3.404938 8.705329 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390853 33 H 5.755555 4.825371 6.829797 6.063762 6.962657 34 H 7.021071 6.359783 8.228112 7.669726 8.514567 35 H 6.211729 4.761081 7.162926 5.941611 7.047795 36 H 7.669637 6.422067 8.738483 7.660659 8.735791 37 H 6.492803 5.654247 7.607133 6.900886 7.786344 38 H 6.947036 5.176113 7.788342 6.252177 7.487608 39 H 8.782175 6.970308 9.663040 8.043102 9.335711 40 H 11.150581 10.206541 12.381126 11.534258 12.557966 41 H 11.193356 9.448701 12.122116 10.523913 11.818882 42 H 9.268755 8.446093 10.381103 9.651231 10.555553 43 H 2.929752 4.299351 4.258229 5.300104 5.283165 44 H 9.811730 8.161080 10.523024 8.996787 10.151555 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276930 3.312131 0.000000 34 H 9.878805 2.593862 1.778320 0.000000 35 H 8.297145 3.058463 4.282394 4.730454 0.000000 36 H 10.023443 2.492838 4.743553 4.531048 1.775912 37 H 9.105259 2.474573 4.897819 4.856646 1.774434 38 H 8.654475 4.034882 2.571812 3.478965 3.480639 39 H 10.486099 4.305558 4.508529 4.617705 3.518798 40 H 13.917338 4.512084 6.141395 4.678340 6.463629 41 H 12.964230 5.796003 6.571738 6.158347 5.545970 42 H 11.835637 4.756167 3.632457 2.540781 6.741896 43 H 6.623134 5.156665 4.671495 5.291631 5.938292 44 H 11.136678 6.907494 4.774630 5.187816 7.120306 45 H 4.583693 6.828597 6.010751 7.074239 6.644171 46 H 4.597578 5.588906 4.280160 5.824744 3.959153 47 H 2.675653 8.947840 7.744585 9.086274 8.163117 48 H 2.675797 8.059326 6.514354 8.172771 6.186804 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815210 0.000000 39 H 3.149866 4.689402 2.394781 0.000000 40 H 4.973082 6.181360 6.023018 4.948314 0.000000 41 H 4.518750 6.285510 4.734762 2.494156 4.297952 42 H 6.246245 7.042842 4.522384 5.255261 4.317010 43 H 6.830494 5.623952 6.644439 8.318927 9.355297 44 H 7.183235 8.308087 3.709128 4.560085 6.823411 45 H 7.949818 6.655648 7.499277 9.293986 11.201524 46 H 5.630126 5.099326 4.217405 5.943330 9.439503 47 H 9.706595 8.493274 8.834686 10.723932 13.291026 48 H 7.930832 7.348422 6.307377 8.008312 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043219 0.000000 43 H 10.463363 7.604938 0.000000 44 H 5.541765 4.166382 9.360434 0.000000 45 H 11.636930 9.362769 2.295599 10.334161 0.000000 46 H 8.425461 7.825593 4.765772 7.322238 4.294798 47 H 13.175189 11.234714 4.715169 11.495807 2.455000 48 H 10.459446 10.012135 6.316034 8.902845 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627303 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 3103.0274242353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853041444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3310 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1629 979. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000567 -0.000003524 -0.000002242 2 9 0.000000366 -0.000002200 -0.000000405 3 9 -0.000000314 0.000001952 0.000000422 4 8 -0.000000154 0.000001748 0.000000658 5 7 0.000000157 -0.000001002 0.000002953 6 7 0.000000067 -0.000000439 -0.000001611 7 7 0.000000205 0.000000680 0.000004060 8 7 0.000000324 -0.000000687 0.000005586 9 7 -0.000000324 0.000001892 -0.000000502 10 6 -0.000000076 0.000000214 0.000000149 11 6 0.000000052 -0.000000416 -0.000001732 12 6 0.000000268 -0.000001276 0.000001431 13 6 -0.000000152 0.000000670 0.000000284 14 6 -0.000000251 0.000001114 -0.000002985 15 6 0.000000152 -0.000001031 -0.000001764 16 6 0.000000057 -0.000000591 -0.000000034 17 6 -0.000000427 0.000002348 0.000000500 18 6 0.000000209 -0.000001531 -0.000001751 19 6 0.000000046 -0.000000161 -0.000000004 20 6 -0.000000482 0.000002781 0.000000637 21 6 0.000000327 -0.000001565 0.000004148 22 6 0.000000486 -0.000003055 -0.000002046 23 6 -0.000000240 0.000001504 0.000000355 24 6 0.000000096 -0.000000762 -0.000001489 25 6 -0.000000143 0.000000372 0.000005303 26 6 0.000000237 -0.000001737 -0.000001940 27 6 -0.000000181 0.000000872 -0.000000757 28 6 0.000000156 -0.000001027 -0.000001692 29 6 -0.000000280 0.000001575 -0.000000508 30 6 -0.000000114 0.000000616 -0.000000979 31 6 -0.000000250 0.000001305 -0.000000711 32 1 0.000000174 -0.000001364 -0.000002116 33 1 0.000000262 -0.000001415 0.000001564 34 1 0.000000445 -0.000002533 0.000001053 35 1 -0.000000408 0.000002115 -0.000002639 36 1 -0.000000334 0.000001693 -0.000002961 37 1 -0.000000202 0.000000690 -0.000004313 38 1 -0.000000244 0.000001727 0.000001883 39 1 -0.000000594 0.000003264 0.000000752 40 1 0.000000193 -0.000001145 -0.000000215 41 1 -0.000000681 0.000004098 0.000000895 42 1 0.000000520 -0.000002788 0.000003621 43 1 0.000000672 -0.000004233 -0.000002248 44 1 -0.000000140 0.000001572 0.000006371 45 1 0.000000459 -0.000002990 -0.000002531 46 1 -0.000000288 0.000001599 -0.000000432 47 1 0.000000269 -0.000001778 -0.000002052 48 1 -0.000000485 0.000002845 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000048 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= 1.82D-12 DEPred=-3.45D-11 R=-5.27D-02 Trust test=-5.27D-02 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.93627942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87556 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 -0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A22 1.89685 0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 0.00000 0.00000 1.90717 A27 2.14481 -0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 -0.00000 0.00000 -0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D5 -2.84256 -0.00000 0.00000 0.00000 0.00000 -2.84255 D6 -0.75685 0.00000 0.00000 0.00000 0.00000 -0.75685 D7 1.35651 -0.00000 0.00000 -0.00000 -0.00000 1.35651 D8 3.03736 -0.00000 0.00000 -0.00000 -0.00000 3.03735 D9 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02818 0.00000 0.00000 0.00000 0.00000 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0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-3.068209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702647 2.596022 2 9 0 -3.549736 -0.996913 1.767332 3 9 0 -6.992074 -0.956234 -1.398017 4 8 0 -0.814857 0.235593 -1.266435 5 7 0 -2.117986 2.018920 0.700404 6 7 0 1.555444 -1.053183 0.250006 7 7 0 -1.848164 2.725550 -0.421942 8 7 0 -3.657541 3.572044 0.623983 9 7 0 8.632057 0.992286 -1.669878 10 6 0 -1.513917 -0.222741 -0.135144 11 6 0 -0.878891 -1.581465 0.288209 12 6 0 -1.366029 0.817226 1.003260 13 6 0 -2.998721 -0.432973 -0.467663 14 6 0 -0.818774 -2.562059 -0.887489 15 6 0 0.489166 -1.409260 0.897561 16 6 0 -3.943088 -0.804514 0.487836 17 6 0 -3.470896 -0.248771 -1.767166 18 6 0 2.658560 -0.984800 1.075104 19 6 0 -5.286274 -0.986576 0.208990 20 6 0 -4.810136 -0.420911 -2.100102 21 6 0 -3.202395 2.529639 1.300661 22 6 0 2.416980 -1.301286 2.383375 23 6 0 -5.695607 -0.786902 -1.100023 24 6 0 3.953516 -0.574082 0.498796 25 6 0 -2.798454 3.644443 -0.421801 26 6 0 5.151759 -0.726332 1.207613 27 6 0 3.989662 -0.016996 -0.785358 28 6 0 6.357022 -0.323116 0.655853 29 6 0 5.189565 0.387718 -1.348616 30 6 0 6.378879 0.237079 -0.626864 31 6 0 7.624960 0.654470 -1.203871 32 1 0 -1.530686 -1.998299 1.060821 33 1 0 -0.311711 1.081034 1.105853 34 1 0 -1.733439 0.429167 1.952128 35 1 0 -0.159701 -2.178722 -1.667189 36 1 0 -1.814758 -2.714487 -1.309963 37 1 0 -0.436478 -3.527468 -0.547862 38 1 0 -1.011851 1.182590 -1.366735 39 1 0 -2.757876 0.030826 -2.532852 40 1 0 -5.983274 -1.271801 0.986491 41 1 0 -5.164118 -0.275490 -3.113355 42 1 0 -3.611521 2.120424 2.212948 43 1 0 3.101840 -1.308160 3.218275 44 1 0 -2.866356 4.390502 -1.200293 45 1 0 5.152427 -1.174174 2.195082 46 1 0 3.063241 0.096709 -1.335562 47 1 0 7.280163 -0.445767 1.210608 48 1 0 5.209112 0.820727 -2.342258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447542 0.000000 3 F 8.754640 4.676621 0.000000 4 O 4.600388 4.266424 6.292517 0.000000 5 N 5.073553 3.504781 6.083720 2.957508 0.000000 6 N 2.560130 5.326190 8.705483 3.094974 4.809860 7 N 5.960946 4.641659 6.400630 2.825027 1.353436 8 N 7.158808 4.711076 5.976028 4.773514 2.188211 9 N 9.348243 12.812783 15.747510 9.485754 11.056022 10 C 3.851196 2.891940 5.669485 1.406618 2.467403 11 C 2.834613 3.108524 6.372227 2.392219 3.829886 12 C 3.662993 2.939980 6.368962 2.406990 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855145 14 C 3.920974 4.117756 6.399136 2.823202 5.019435 15 C 1.745161 4.152020 7.838614 3.014780 4.311442 16 C 5.233942 1.352351 3.588283 3.734316 3.368673 17 C 6.250861 3.613670 3.610466 2.745885 3.614096 18 C 2.534430 6.246781 9.962524 4.363117 5.654921 19 C 6.542094 2.333259 2.343746 4.864580 4.394604 20 C 7.399412 4.108215 2.353794 4.133794 4.587296 21 C 5.942308 3.574212 5.813419 4.189626 1.340555 22 C 1.715644 6.006151 10.146343 5.111544 5.867033 23 C 7.497145 3.587561 1.341007 4.989480 4.890148 24 C 3.981741 7.621467 11.115299 5.148688 6.605107 25 C 7.097845 5.186416 6.301244 4.033401 2.089188 26 C 4.705954 8.723676 12.422353 6.530446 7.787353 27 C 4.968841 8.019912 11.038842 4.835146 6.607254 28 C 6.079920 9.991658 13.521004 7.446018 8.792773 29 C 6.287148 9.380924 12.255651 6.006911 7.762706 30 C 6.759633 10.287483 13.446228 7.222111 8.782557 31 C 8.190715 11.680281 14.706792 8.450437 10.020628 32 H 2.775464 2.361884 6.079354 3.304361 4.075889 33 H 3.335195 3.903873 7.419372 2.568205 2.075247 34 H 3.345028 2.316633 6.387178 3.352672 2.059612 35 H 4.387730 4.968395 6.946095 2.533525 5.201978 36 H 4.787805 3.928098 5.468437 3.115231 5.151569 37 H 3.827748 4.632085 7.092943 3.849694 5.928579 38 H 5.213113 4.584045 6.351269 0.972456 2.489185 39 H 6.457841 4.491645 4.493391 2.328318 3.849146 40 H 6.948555 2.570483 2.608283 5.836133 5.084403 41 H 8.352197 5.191126 2.597541 4.752724 5.393328 42 H 5.821954 3.149632 5.825207 4.845619 2.128084 43 H 2.452566 6.815100 11.105004 6.151123 6.682494 44 H 8.044095 6.188542 6.756348 4.634252 3.130033 45 H 4.439710 8.714473 12.666758 7.041166 8.080149 46 H 4.897775 7.386164 10.110487 3.881200 5.889411 47 H 6.780734 10.858196 14.517652 8.492899 9.729346 48 H 7.108158 9.844286 12.366007 6.147193 8.023704 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979097 2.254852 0.000000 9 N 7.612382 10.695633 12.765232 0.000000 10 C 3.202960 2.981005 4.424001 10.333078 0.000000 11 C 2.491290 4.471485 5.864494 10.045717 1.558402 12 C 3.549764 2.430094 3.603318 10.350751 1.548989 13 C 4.651894 3.361865 4.203082 11.779290 1.536036 14 C 3.034388 5.406957 6.926065 10.127374 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509287 4.204492 4.387976 12.884816 2.574380 17 C 5.475414 3.645472 4.511215 12.166805 2.548321 18 C 1.379249 6.026476 7.801376 6.864872 4.410783 19 C 6.842165 5.098878 4.858602 14.183299 3.864265 20 C 6.814938 4.635700 4.969187 13.523119 3.842576 21 C 6.047935 2.199929 1.323503 12.298041 3.533849 22 C 2.314101 6.502051 7.984022 7.766371 4.791467 23 C 7.380462 5.253563 5.111392 14.448952 4.328487 24 C 2.458086 6.737567 8.667999 5.389378 5.515265 25 C 6.440143 1.321899 1.355336 11.800348 4.085011 26 C 3.735951 7.973071 9.819390 4.831777 6.818200 27 C 2.840965 6.460173 8.564296 4.832479 5.545674 28 C 4.873691 8.819358 10.745452 3.509287 7.911222 29 C 4.223580 7.473541 9.607412 3.509909 6.839726 30 C 5.069438 8.597599 10.649710 2.595193 7.921455 31 C 6.470616 9.728354 11.796106 1.159968 9.242876 32 H 3.327891 4.961263 5.978551 10.939911 2.140846 33 H 2.962030 2.720162 4.199037 9.365017 2.164533 34 H 3.988900 3.304957 3.917118 10.994523 2.197698 35 H 2.807882 5.334175 7.110251 9.346139 2.829652 36 H 4.068377 5.512140 6.830554 11.090790 2.771192 37 H 3.275123 6.411625 7.883625 10.194382 3.500348 38 H 3.768758 1.993182 4.083151 9.650547 1.934901 39 H 5.246342 3.541900 4.828586 11.462971 2.713068 40 H 7.577762 5.921287 5.385470 15.026320 4.725859 41 H 7.554437 5.219721 5.571444 13.929297 4.711315 42 H 6.373574 3.227732 2.152703 12.893961 3.924780 43 H 3.356631 7.350139 8.731322 7.731066 5.807648 44 H 7.161661 2.101098 2.150310 11.999245 4.923986 45 H 4.090996 8.430002 10.129683 5.633763 7.125681 46 H 2.471787 5.645122 7.815797 5.650269 4.742724 47 H 5.836447 9.800450 11.667060 3.491821 8.899249 48 H 4.855993 7.557851 9.746069 3.492574 7.152573 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075944 0.000000 15 C 1.507497 2.900028 3.870701 2.495207 0.000000 16 C 3.167460 3.088193 1.393861 3.839508 4.492045 17 C 3.566389 3.638967 1.394844 3.627518 4.912189 18 C 3.672707 4.410190 5.889777 4.293177 2.217647 19 C 4.448055 4.387811 2.448925 4.862404 5.831681 20 C 4.744006 4.798512 2.438489 4.688914 6.168097 21 C 4.829586 2.528447 3.456230 6.032830 5.413413 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073684 2.792551 5.194214 6.529096 24 C 4.940782 5.521574 7.020509 5.352438 3.585841 25 C 5.612392 3.475025 4.082589 6.531207 6.171635 26 C 6.159976 6.701186 8.326039 6.588370 4.722531 27 C 5.225219 5.707759 7.007957 5.441400 4.126026 28 C 7.353709 7.814511 9.423602 7.673774 5.972425 29 C 6.586580 6.977938 8.276330 6.709245 5.510735 30 C 7.537883 7.935835 9.402855 7.727179 6.302620 31 C 8.918587 9.259363 10.704538 9.041173 7.719751 32 H 1.093397 2.820923 2.634698 2.149548 2.110313 33 H 2.842382 1.091653 3.462397 4.183618 2.624187 34 H 2.746183 1.089004 2.863496 4.224627 3.071140 35 H 2.167379 4.190732 3.542109 1.090530 2.755185 36 H 2.171114 4.245628 2.704911 1.092567 3.447440 37 H 2.163717 4.705997 4.018385 1.092479 2.726329 38 H 3.224363 2.424007 2.714043 3.780126 3.754701 39 H 3.753458 3.880690 2.130288 3.631858 4.938104 40 H 5.161223 5.067866 3.424289 5.643459 6.474511 41 H 5.624889 5.706665 3.422490 5.391187 7.023710 42 H 4.987572 2.864246 3.752471 6.271985 5.568173 43 H 4.950375 5.420832 7.181151 5.813844 3.495998 44 H 6.467615 4.458131 4.880593 7.254554 7.021237 45 H 6.338679 6.919276 8.607020 6.861757 4.846114 46 H 4.581845 5.060402 6.146640 4.726506 3.725673 47 H 8.289197 8.740410 10.414999 8.629802 6.866145 48 H 7.053628 7.377329 8.512015 7.063640 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630169 6.796358 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510823 4.147676 6.837614 4.230610 4.780771 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899973 7.769318 1.475714 9.253532 9.142173 25 C 4.683037 4.173643 7.310925 5.294665 4.836389 26 C 9.123620 9.133869 2.510061 10.488923 10.501125 27 C 8.072777 7.528452 2.483908 9.379328 8.906634 28 C 10.312722 10.122476 3.780504 11.670741 11.502619 29 C 9.391450 8.693900 3.763538 10.679795 10.060449 30 C 10.434101 9.927457 4.269714 11.758902 11.304752 31 C 11.781776 11.146801 5.704916 13.091569 12.513644 32 H 2.751930 3.850037 4.310124 3.981663 4.820206 33 H 4.138132 4.472480 3.618166 5.461287 5.724493 34 H 2.923810 4.160710 4.696609 4.203034 5.158417 35 H 4.565807 3.833891 4.109528 5.587755 4.990376 36 H 3.377850 3.005260 5.356392 4.164651 3.854490 37 H 4.558888 4.630794 4.321856 5.527158 5.584713 38 H 3.997520 2.873333 4.912441 5.045680 4.187602 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647053 1.082437 3.409887 41 H 3.839187 2.163316 8.901719 3.399786 1.083112 42 H 3.411922 4.634023 7.088796 4.058829 5.147569 43 H 7.572316 8.317319 2.212293 8.917380 9.574535 44 H 5.567524 4.712713 8.037164 6.062595 5.266654 45 H 9.261734 9.535066 2.740362 10.627616 10.875140 46 H 7.295589 6.557483 2.672964 8.559997 7.927327 47 H 11.252220 11.157563 4.654904 12.617886 12.535419 48 H 9.716666 8.764537 4.630725 10.951180 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793624 8.843796 0.000000 24 C 7.841118 2.537993 9.783000 0.000000 25 C 2.091132 7.715569 5.337630 8.014521 0.000000 26 C 8.966711 3.031832 11.090276 1.400496 9.217622 27 C 7.909647 3.763456 9.720916 1.400251 7.721194 28 C 9.996822 4.411924 12.188686 2.421671 10.036214 29 C 9.057124 4.946486 10.951188 2.421943 8.676041 30 C 10.038526 5.208142 12.127062 2.794186 9.791610 31 C 11.270340 6.619394 13.398726 4.229411 10.871943 32 H 4.832635 4.221260 4.845957 5.693921 5.970422 33 H 3.239207 3.840998 6.110762 4.615202 3.884416 34 H 2.644659 4.517347 5.147157 5.954841 4.136157 35 H 6.343090 4.880190 5.736296 4.917816 6.513314 36 H 6.020112 5.791846 4.338278 6.412949 6.495573 37 H 6.910563 4.657280 5.956007 5.393517 7.551896 38 H 3.705135 5.655957 5.087987 5.587572 3.185211 39 H 4.597553 7.261057 3.369265 7.389153 4.185261 40 H 4.720480 8.515658 2.161347 9.973187 6.024601 41 H 5.585753 9.420156 2.144185 9.811627 5.310998 42 H 1.080328 6.933972 4.875627 8.211483 3.150495 43 H 7.625571 1.079879 9.813995 2.942752 8.520089 44 H 3.135364 8.552939 5.900867 8.604920 1.080400 45 H 9.182662 2.744865 11.344053 2.162148 9.658346 46 H 7.219904 4.025237 8.806456 2.146489 6.912369 47 H 10.897026 5.075218 13.184309 3.404368 10.998777 48 H 9.324414 5.884773 11.092364 3.404938 8.705323 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148836 8.073795 7.527300 8.390852 33 H 5.755557 4.825366 6.829797 6.063757 6.962654 34 H 7.021071 6.359778 8.228111 7.669721 8.514564 35 H 6.211726 4.761082 7.162924 5.941612 7.047794 36 H 7.669636 6.422067 8.738482 7.660660 8.735791 37 H 6.492801 5.654249 7.607131 6.900888 7.786344 38 H 6.947038 5.176112 7.788343 6.252176 7.487609 39 H 8.782181 6.970315 9.663047 8.043109 9.335718 40 H 11.150579 10.206539 12.381124 11.534257 12.557964 41 H 11.193362 9.448707 12.122122 10.523920 11.818889 42 H 9.268754 8.446087 10.381102 9.651224 10.555549 43 H 2.929753 4.299350 4.258230 5.300103 5.283165 44 H 9.811736 8.161078 10.523030 8.996785 10.151557 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276928 3.312133 0.000000 34 H 9.878802 2.593864 1.778320 0.000000 35 H 8.297144 3.058463 4.282392 4.730454 0.000000 36 H 10.023442 2.492838 4.743553 4.531049 1.775913 37 H 9.105259 2.474573 4.897819 4.856647 1.774434 38 H 8.654475 4.034882 2.571809 3.478963 3.480640 39 H 10.486106 4.305559 4.508530 4.617704 3.518805 40 H 13.917337 4.512081 6.141394 4.678338 6.463631 41 H 12.964238 5.796003 6.571737 6.158345 5.545978 42 H 11.835632 4.756170 3.632456 2.540781 6.741898 43 H 6.623134 5.156665 4.671499 5.291631 5.938291 44 H 11.136681 6.907491 4.774631 5.187816 7.120301 45 H 4.583693 6.828596 6.010756 7.074240 6.644168 46 H 4.597578 5.588906 4.280152 5.824737 3.959157 47 H 2.675653 8.947840 7.744587 9.086274 8.163114 48 H 2.675797 8.059326 6.514347 8.172765 6.186806 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979333 4.815211 0.000000 39 H 3.149868 4.689406 2.394785 0.000000 40 H 4.973085 6.181361 6.023019 4.948314 0.000000 41 H 4.518754 6.285514 4.734765 2.494155 4.297952 42 H 6.246249 7.042844 4.522383 5.255260 4.317013 43 H 6.830493 5.623950 6.644442 8.318932 9.355292 44 H 7.183227 8.308082 3.709123 4.560073 6.823407 45 H 7.949815 6.655644 7.499280 9.293992 11.201521 46 H 5.630128 5.099330 4.217402 5.943336 9.439501 47 H 9.706593 8.493271 8.834689 10.723938 13.291024 48 H 7.930833 7.348425 6.307374 8.008319 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043217 0.000000 43 H 10.463365 7.604939 0.000000 44 H 5.541751 4.166382 9.360441 0.000000 45 H 11.636934 9.362771 2.295600 10.334170 0.000000 46 H 8.425468 7.825585 4.765771 7.322231 4.294798 47 H 13.175195 11.234713 4.715169 11.495815 2.455000 48 H 10.459454 10.012127 6.316034 8.902840 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833688 0.0627303 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 3103.0275479992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854279048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 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 3.55D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 2 cycles NFock= 2 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 0.000000476 -0.000003196 -0.000002193 2 9 0.000000343 -0.000002190 -0.000000389 3 9 -0.000000302 0.000001926 0.000000410 4 8 -0.000000348 0.000001420 0.000000531 5 7 0.000000356 -0.000000832 0.000003304 6 7 0.000000044 -0.000000349 -0.000001543 7 7 -0.000000220 0.000000485 0.000004011 8 7 0.000000168 -0.000000810 0.000005349 9 7 -0.000000325 0.000001879 -0.000000512 10 6 0.000000061 0.000000184 0.000000190 11 6 0.000000033 -0.000000398 -0.000001760 12 6 0.000000236 -0.000001266 0.000001516 13 6 -0.000000062 0.000000614 0.000000165 14 6 -0.000000245 0.000001135 -0.000002997 15 6 0.000000169 -0.000001366 -0.000001835 16 6 0.000000101 -0.000000574 0.000000018 17 6 -0.000000383 0.000002317 0.000000538 18 6 0.000000249 -0.000001432 -0.000001720 19 6 0.000000039 -0.000000163 0.000000002 20 6 -0.000000445 0.000002777 0.000000626 21 6 0.000000289 -0.000001631 0.000003940 22 6 0.000000504 -0.000003244 -0.000002135 23 6 -0.000000278 0.000001537 0.000000343 24 6 0.000000099 -0.000000776 -0.000001477 25 6 0.000000150 0.000000819 0.000005574 26 6 0.000000241 -0.000001672 -0.000001951 27 6 -0.000000141 0.000000855 -0.000000784 28 6 0.000000122 -0.000001021 -0.000001703 29 6 -0.000000257 0.000001526 -0.000000528 30 6 -0.000000105 0.000000611 -0.000000990 31 6 -0.000000285 0.000001316 -0.000000683 32 1 0.000000189 -0.000001338 -0.000002102 33 1 0.000000296 -0.000001473 0.000001580 34 1 0.000000433 -0.000002477 0.000001056 35 1 -0.000000415 0.000002109 -0.000002648 36 1 -0.000000361 0.000001692 -0.000002976 37 1 -0.000000202 0.000000685 -0.000004320 38 1 -0.000000303 0.000001795 0.000001820 39 1 -0.000000487 0.000003320 0.000000757 40 1 0.000000193 -0.000001147 -0.000000206 41 1 -0.000000672 0.000004087 0.000000894 42 1 0.000000542 -0.000002806 0.000003625 43 1 0.000000681 -0.000004235 -0.000002237 44 1 -0.000000135 0.000001601 0.000006384 45 1 0.000000457 -0.000002951 -0.000002493 46 1 -0.000000277 0.000001591 -0.000000441 47 1 0.000000257 -0.000001746 -0.000002033 48 1 -0.000000480 0.000002816 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000079 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= -8.19D-12 DEPred=-3.07D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.08153697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 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 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.019933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702626 2.596030 2 9 0 -3.549749 -0.996927 1.767325 3 9 0 -6.992063 -0.956242 -1.398050 4 8 0 -0.814855 0.235603 -1.266419 5 7 0 -2.117994 2.018921 0.700423 6 7 0 1.555444 -1.053183 0.250009 7 7 0 -1.848153 2.725565 -0.421908 8 7 0 -3.657555 3.572039 0.623990 9 7 0 8.632057 0.992260 -1.669905 10 6 0 -1.513919 -0.222737 -0.135133 11 6 0 -0.878891 -1.581461 0.288216 12 6 0 -1.366040 0.817224 1.003278 13 6 0 -2.998719 -0.432973 -0.467662 14 6 0 -0.818774 -2.562054 -0.887483 15 6 0 0.489168 -1.409255 0.897566 16 6 0 -3.943092 -0.804522 0.487827 17 6 0 -3.470886 -0.248763 -1.767168 18 6 0 2.658562 -0.984794 1.075105 19 6 0 -5.286275 -0.986588 0.208971 20 6 0 -4.810122 -0.420906 -2.100115 21 6 0 -3.202420 2.529625 1.300663 22 6 0 2.416982 -1.301270 2.383378 23 6 0 -5.695600 -0.786906 -1.100044 24 6 0 3.953517 -0.574081 0.498791 25 6 0 -2.798445 3.644456 -0.421774 26 6 0 5.151760 -0.726307 1.207616 27 6 0 3.989665 -0.017025 -0.785375 28 6 0 6.357021 -0.323098 0.655850 29 6 0 5.189568 0.387683 -1.348639 30 6 0 6.378880 0.237066 -0.626879 31 6 0 7.624961 0.654451 -1.203893 32 1 0 -1.530683 -1.998297 1.060830 33 1 0 -0.311723 1.081032 1.105881 34 1 0 -1.733457 0.429160 1.952140 35 1 0 -0.159706 -2.178714 -1.667185 36 1 0 -1.814759 -2.714484 -1.309954 37 1 0 -0.436475 -3.527462 -0.547858 38 1 0 -1.011844 1.182602 -1.366713 39 1 0 -2.757861 0.030842 -2.532847 40 1 0 -5.983280 -1.271820 0.986464 41 1 0 -5.164097 -0.275479 -3.113370 42 1 0 -3.611562 2.120397 2.212937 43 1 0 3.101843 -1.308139 3.218278 44 1 0 -2.866333 4.390527 -1.200257 45 1 0 5.152427 -1.174125 2.195096 46 1 0 3.063245 0.096663 -1.335584 47 1 0 7.280161 -0.445730 1.210612 48 1 0 5.209115 0.820669 -2.342291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447554 0.000000 3 F 8.754649 4.676621 0.000000 4 O 4.600377 4.266425 6.292513 0.000000 5 N 5.073539 3.504788 6.083727 2.957509 0.000000 6 N 2.560130 5.326201 8.705480 3.094970 4.809869 7 N 5.960926 4.641673 6.400654 2.825034 1.353436 8 N 7.158800 4.711081 5.976029 4.773510 2.188211 9 N 9.348244 12.812799 15.747498 9.485751 11.056043 10 C 3.851190 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108525 6.372227 2.392219 3.829888 12 C 3.662981 2.939983 6.368963 2.406992 1.449562 13 C 5.014521 2.369989 4.133549 2.419560 2.855150 14 C 3.920980 4.117748 6.399125 2.823206 5.019437 15 C 1.745161 4.152029 7.838615 3.014774 4.311444 16 C 5.233950 1.352351 3.588283 3.734315 3.368681 17 C 6.250860 3.613670 3.610466 2.745881 3.614099 18 C 2.534430 6.246795 9.962524 4.363109 5.654925 19 C 6.542104 2.333259 2.343747 4.864579 4.394612 20 C 7.399414 4.108216 2.353794 4.133790 4.587301 21 C 5.942303 3.574211 5.813409 4.189620 1.340555 22 C 1.715644 6.006166 10.146348 5.111533 5.867028 23 C 7.497152 3.587561 1.341007 4.989477 4.890155 24 C 3.981741 7.621482 11.115295 5.148682 6.605116 25 C 7.097828 5.186430 6.301267 4.033403 2.089188 26 C 4.705954 8.723690 12.422351 6.530437 7.787351 27 C 4.968842 8.019928 11.038834 4.835145 6.607281 28 C 6.079921 9.991673 13.521000 7.446010 8.792777 29 C 6.287149 9.380940 12.255640 6.006911 7.762735 30 C 6.759634 10.287499 13.446219 7.222107 8.782574 31 C 8.190716 11.680296 14.706781 8.450433 10.020647 32 H 2.775465 2.361886 6.079362 3.304362 4.075889 33 H 3.335172 3.903875 7.419373 2.568209 2.075246 34 H 3.345024 2.316635 6.387178 3.352673 2.059612 35 H 4.387736 4.968388 6.946077 2.533527 5.201980 36 H 4.787809 3.928083 5.468423 3.115239 5.151571 37 H 3.827758 4.632079 7.092936 3.849696 5.928581 38 H 5.213096 4.584049 6.351272 0.972456 2.489186 39 H 6.457835 4.491645 4.493392 2.328313 3.849146 40 H 6.948568 2.570483 2.608283 5.836131 5.084411 41 H 8.352198 5.191126 2.597541 4.752720 5.393332 42 H 5.821957 3.149619 5.825180 4.845610 2.128084 43 H 2.452566 6.815115 11.105011 6.151111 6.682486 44 H 8.044075 6.188559 6.756383 4.634256 3.130034 45 H 4.439711 8.714485 12.666760 7.041155 8.080136 46 H 4.897776 7.386182 10.110476 3.881204 5.889452 47 H 6.780734 10.858209 14.517648 8.492889 9.729343 48 H 7.108159 9.844303 12.365992 6.147196 8.023743 6 7 8 9 10 6 N 0.000000 7 N 5.129803 0.000000 8 N 6.979104 2.254852 0.000000 9 N 7.612381 10.695636 12.765257 0.000000 10 C 3.202962 2.981013 4.423999 10.333081 0.000000 11 C 2.491290 4.471490 5.864493 10.045716 1.558402 12 C 3.549776 2.430093 3.603318 10.350773 1.548989 13 C 4.651894 3.361883 4.203081 11.779288 1.536036 14 C 3.034385 5.406967 6.926061 10.127366 2.553754 15 C 1.297330 4.929587 6.487175 8.869376 2.546890 16 C 5.509291 4.204510 4.387979 12.884821 2.574380 17 C 5.475408 3.645492 4.511209 12.166792 2.548320 18 C 1.379250 6.026466 7.801382 6.864872 4.410783 19 C 6.842167 5.098899 4.858605 14.183300 3.864265 20 C 6.814932 4.635723 4.969182 13.523103 3.842575 21 C 6.047947 2.199929 1.323503 12.298074 3.533843 22 C 2.314100 6.502032 7.984021 7.766372 4.791463 23 C 7.380460 5.253587 5.111392 14.448942 4.328487 24 C 2.458085 6.737561 8.668011 5.389379 5.515266 25 C 6.440144 1.321899 1.355336 11.800354 4.085016 26 C 3.735953 7.973051 9.819390 4.831777 6.818198 27 C 2.840963 6.460188 8.564325 4.832479 5.545680 28 C 4.873692 8.819342 10.745457 3.509287 7.911222 29 C 4.223579 7.473556 9.607444 3.509909 6.839733 30 C 5.069438 8.597599 10.649730 2.595193 7.921459 31 C 6.470616 9.728355 11.796128 1.159968 9.242880 32 H 3.327891 4.961268 5.978550 10.939910 2.140846 33 H 2.962044 2.720156 4.199039 9.365045 2.164533 34 H 3.988918 3.304957 3.917119 10.994552 2.197698 35 H 2.807880 5.334184 7.110245 9.346132 2.829651 36 H 4.068375 5.512157 6.830549 11.090784 2.771193 37 H 3.275117 6.411634 7.883622 10.194368 3.500348 38 H 3.768752 1.993190 4.083148 9.650543 1.934902 39 H 5.246332 3.541915 4.828576 11.462950 2.713066 40 H 7.577766 5.921308 5.385476 15.026325 4.725859 41 H 7.554428 5.219743 5.571438 13.929272 4.711314 42 H 6.373591 3.227732 2.152703 12.894005 3.924770 43 H 3.356631 7.350115 8.731319 7.731069 5.807643 44 H 7.161659 2.101098 2.150310 11.999240 4.923993 45 H 4.090999 8.429971 10.129670 5.633763 7.125677 46 H 2.471783 5.645154 7.815838 5.650268 4.742734 47 H 5.836449 9.800426 11.667057 3.491821 8.899247 48 H 4.855991 7.557879 9.746112 3.492574 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900032 3.870702 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839499 4.492050 17 C 3.566389 3.638966 1.394844 3.627514 4.912187 18 C 3.672707 4.410199 5.889776 4.293177 2.217647 19 C 4.448055 4.387813 2.448925 4.862393 5.831685 20 C 4.744006 4.798512 2.438489 4.688907 6.168095 21 C 4.829583 2.528447 3.456220 6.032823 5.413418 22 C 3.915481 4.550160 6.181601 4.770559 2.436343 23 C 5.075359 5.073685 2.792551 5.194204 6.529098 24 C 4.940782 5.521588 7.020508 5.352435 3.585841 25 C 5.612396 3.475025 4.082602 6.531213 6.171633 26 C 6.159978 6.701191 8.326038 6.588375 4.722532 27 C 5.225217 5.707787 7.007957 5.441386 4.126024 28 C 7.353710 7.814520 9.423600 7.673776 5.972426 29 C 6.586578 6.977967 8.276330 6.709231 5.510734 30 C 7.537883 7.935854 9.402854 7.727174 6.302620 31 C 8.918586 9.259384 10.704536 9.041166 7.719751 32 H 1.093397 2.820919 2.634703 2.149548 2.110314 33 H 2.842380 1.091653 3.462397 4.183620 2.624186 34 H 2.746183 1.089004 2.863495 4.224626 3.071149 35 H 2.167379 4.190735 3.542099 1.090530 2.755186 36 H 2.171114 4.245627 2.704905 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424007 2.714046 3.780130 3.754693 39 H 3.753458 3.880688 2.130288 3.631857 4.938098 40 H 5.161223 5.067869 3.424289 5.643448 6.474517 41 H 5.624889 5.706665 3.422490 5.391180 7.023707 42 H 4.987565 2.864246 3.752451 6.271971 5.568181 43 H 4.950374 5.420828 7.181151 5.813847 3.495998 44 H 6.467621 4.458131 4.880611 7.254564 7.021233 45 H 6.338683 6.919271 8.607018 6.861770 4.846117 46 H 4.581841 5.060440 6.146642 4.726483 3.725671 47 H 8.289199 8.740414 10.414996 8.629808 6.866146 48 H 7.053624 7.377365 8.512015 7.063620 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630176 6.796351 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135185 2.424581 0.000000 21 C 3.510817 4.147663 6.837626 4.230603 4.780757 22 C 6.655105 7.280234 1.367515 8.010447 8.550310 23 C 2.364938 2.384115 8.634955 1.385979 1.384980 24 C 7.899978 7.769309 1.475714 9.253536 9.142163 25 C 4.683054 4.173657 7.310919 5.294686 4.836408 26 C 9.123625 9.133860 2.510061 10.488928 10.501116 27 C 8.072783 7.528442 2.483908 9.379330 8.906622 28 C 10.312727 10.122465 3.780505 11.670744 11.502608 29 C 9.391455 8.693888 3.763538 10.679796 10.060434 30 C 10.434106 9.927445 4.269714 11.758904 11.304739 31 C 11.781781 11.146788 5.704916 13.091570 12.513628 32 H 2.751935 3.850043 4.310124 3.981670 4.820213 33 H 4.138133 4.472480 3.618173 5.461288 5.724493 34 H 2.923810 4.160708 4.696625 4.203034 5.158416 35 H 4.565796 3.833878 4.109529 5.587740 4.990360 36 H 3.377835 3.005259 5.356392 4.164635 3.854485 37 H 4.558882 4.630792 4.321854 5.527151 5.584709 38 H 3.997524 2.873335 4.912429 5.045684 4.187605 39 H 3.350683 1.082981 6.586841 3.865955 2.145486 40 H 2.151598 3.865393 8.647062 1.082437 3.409887 41 H 3.839187 2.163316 8.901710 3.399786 1.083112 42 H 3.411901 4.633999 7.088818 4.058805 5.147542 43 H 7.572325 8.317314 2.212293 8.917391 9.574533 44 H 5.567546 4.712736 8.037152 6.062623 5.266683 45 H 9.261740 9.535059 2.740363 10.627623 10.875135 46 H 7.295596 6.557473 2.672965 8.559998 7.927313 47 H 11.252224 11.157552 4.654904 12.617889 12.535409 48 H 9.716672 8.764523 4.630725 10.951180 10.098776 21 22 23 24 25 21 C 0.000000 22 C 6.886633 0.000000 23 C 4.793613 8.843800 0.000000 24 C 7.841137 2.537994 9.782997 0.000000 25 C 2.091132 7.715554 5.337652 8.014518 0.000000 26 C 8.966720 3.031832 11.090274 1.400496 9.217605 27 C 7.909682 3.763458 9.720910 1.400251 7.721210 28 C 9.996836 4.411925 12.188682 2.421671 10.036201 29 C 9.057162 4.946488 10.951179 2.421943 8.676059 30 C 10.038553 5.208144 12.127055 2.794186 9.791612 31 C 11.270371 6.619395 13.398717 4.229411 10.871947 32 H 4.832630 4.221261 4.845965 5.693921 5.970427 33 H 3.239212 3.840989 6.110764 4.615217 3.884413 34 H 2.644661 4.517356 5.147156 5.954863 4.136158 35 H 6.343082 4.880194 5.736279 4.917815 6.513318 36 H 6.020100 5.791848 4.338265 6.412947 6.495584 37 H 6.910557 4.657284 5.956001 5.393511 7.551901 38 H 3.705131 5.655939 5.087990 5.587562 3.185213 39 H 4.597538 7.261047 3.369265 7.389138 4.185270 40 H 4.720476 8.515671 2.161347 9.973195 6.024623 41 H 5.585739 9.420151 2.144185 9.811614 5.311016 42 H 1.080328 6.933990 4.875600 8.211513 3.150495 43 H 7.625577 1.079879 9.814000 2.942753 8.520070 44 H 3.135364 8.552918 5.900899 8.604908 1.080400 45 H 9.182660 2.744863 11.344054 2.162149 9.658317 46 H 7.219949 4.025240 8.806449 2.146489 6.912402 47 H 10.897034 5.075218 13.184305 3.404368 10.998755 48 H 9.324461 5.884775 11.092353 3.404938 8.705354 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148834 8.073796 7.527298 8.390852 33 H 5.755559 4.825403 6.829807 6.063794 6.962679 34 H 7.021085 6.359811 8.228129 7.669755 8.514591 35 H 6.211733 4.761067 7.162927 5.941598 7.047789 36 H 7.669641 6.422056 8.738484 7.660648 8.735786 37 H 6.492805 5.654228 7.607131 6.900867 7.786333 38 H 6.947022 5.176113 7.788329 6.252178 7.487602 39 H 8.782166 6.970298 9.663030 8.043090 9.335699 40 H 11.150588 10.206545 12.381132 11.534262 12.557970 41 H 11.193349 9.448688 12.122106 10.523898 11.818869 42 H 9.268776 8.446130 10.381129 9.651270 10.555587 43 H 2.929752 4.299354 4.258230 5.300107 5.283168 44 H 9.811709 8.161087 10.523006 8.996794 10.151549 45 H 1.084278 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276954 3.312124 0.000000 34 H 9.878830 2.593858 1.778320 0.000000 35 H 8.297137 3.058463 4.282400 4.730456 0.000000 36 H 10.023436 2.492837 4.743555 4.531044 1.775913 37 H 9.105247 2.474574 4.897819 4.856646 1.774434 38 H 8.654470 4.034882 2.571810 3.478963 3.480641 39 H 10.486086 4.305564 4.508529 4.617702 3.518795 40 H 13.917342 4.512086 6.141395 4.678339 6.463616 41 H 12.964215 5.796011 6.571738 6.158343 5.545961 42 H 11.835674 4.756160 3.632464 2.540783 6.741885 43 H 6.623137 5.156666 4.671487 5.291639 5.938295 44 H 11.136674 6.907499 4.774626 5.187817 7.120307 45 H 4.583693 6.828600 6.010745 7.074245 6.644183 46 H 4.597577 5.588903 4.280204 5.824778 3.959130 47 H 2.675653 8.947842 7.744590 9.086287 8.163122 48 H 2.675796 8.059323 6.514394 8.172805 6.186785 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815212 0.000000 39 H 3.149876 4.689407 2.394785 0.000000 40 H 4.973066 6.181353 6.023023 4.948314 0.000000 41 H 4.518752 6.285511 4.734767 2.494156 4.297952 42 H 6.246226 7.042832 4.522376 5.255237 4.316992 43 H 6.830495 5.623955 6.644422 8.318921 9.355308 44 H 7.183245 8.308091 3.709127 4.560089 6.823436 45 H 7.949828 6.655660 7.499258 9.293979 11.201531 46 H 5.630109 5.099297 4.217414 5.943319 9.439506 47 H 9.706599 8.493277 8.834671 10.723921 13.291032 48 H 7.930815 7.348395 6.307383 8.008299 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043189 0.000000 43 H 10.463361 7.604958 0.000000 44 H 5.541781 4.166383 9.360415 0.000000 45 H 11.636926 9.362783 2.295594 10.334131 0.000000 46 H 8.425448 7.825635 4.765776 7.322259 4.294798 47 H 13.175180 11.234736 4.715168 11.495782 2.454999 48 H 10.459428 10.012180 6.316038 8.902864 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833683 0.0627302 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 3103.0271234019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850033090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2764 2516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000594 -0.000003574 -0.000002272 2 9 0.000000391 -0.000002217 -0.000000380 3 9 -0.000000292 0.000001952 0.000000457 4 8 -0.000000084 0.000001824 0.000000742 5 7 -0.000000060 -0.000000931 0.000002599 6 7 0.000000177 -0.000000400 -0.000001640 7 7 0.000000068 0.000000632 0.000004047 8 7 0.000000189 -0.000000635 0.000005799 9 7 -0.000000502 0.000001893 -0.000000420 10 6 -0.000000124 0.000000222 0.000000150 11 6 -0.000000011 -0.000000426 -0.000001785 12 6 0.000000307 -0.000001255 0.000001496 13 6 -0.000000141 0.000000725 0.000000126 14 6 -0.000000260 0.000001084 -0.000003040 15 6 0.000000152 -0.000000980 -0.000001628 16 6 -0.000000066 -0.000000571 0.000000001 17 6 -0.000000368 0.000002341 0.000000601 18 6 0.000000028 -0.000001595 -0.000001773 19 6 0.000000116 -0.000000151 0.000000020 20 6 -0.000000566 0.000002760 0.000000700 21 6 0.000000583 -0.000001602 0.000004491 22 6 0.000000519 -0.000003029 -0.000002012 23 6 -0.000000209 0.000001547 0.000000252 24 6 0.000000176 -0.000000750 -0.000001440 25 6 0.000000148 0.000000120 0.000005057 26 6 0.000000261 -0.000001811 -0.000001952 27 6 -0.000000213 0.000000972 -0.000000827 28 6 0.000000095 -0.000001160 -0.000001433 29 6 -0.000000513 0.000001609 -0.000000559 30 6 -0.000000312 0.000000618 -0.000000959 31 6 0.000000296 0.000001389 -0.000000931 32 1 0.000000181 -0.000001356 -0.000002112 33 1 0.000000268 -0.000001410 0.000001580 34 1 0.000000440 -0.000002526 0.000001033 35 1 -0.000000392 0.000002126 -0.000002647 36 1 -0.000000313 0.000001699 -0.000002949 37 1 -0.000000201 0.000000690 -0.000004307 38 1 -0.000000265 0.000001703 0.000001885 39 1 -0.000000631 0.000003220 0.000000745 40 1 0.000000175 -0.000001140 -0.000000220 41 1 -0.000000679 0.000004094 0.000000882 42 1 0.000000524 -0.000002712 0.000003593 43 1 0.000000671 -0.000004240 -0.000002276 44 1 -0.000000204 0.000001571 0.000006338 45 1 0.000000463 -0.000003031 -0.000002568 46 1 -0.000000268 0.000001614 -0.000000410 47 1 0.000000324 -0.000001807 -0.000002066 48 1 -0.000000473 0.000002900 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006338 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000141 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= 1.36D-12 DEPred=-2.02D-11 R=-6.75D-02 Trust test=-6.75D-02 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.67293464D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826021D-03 Quartic linear search produced a step of -0.43602. 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 3.29788 0.00000 -0.00000 0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 -0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 -0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 -0.00000 0.00000 -0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 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-3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 -0.00000 0.00000 -0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 -0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 -0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 0.00000 -0.00000 0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.729227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702637 2.596026 2 9 0 -3.549743 -0.996920 1.767330 3 9 0 -6.992068 -0.956238 -1.398033 4 8 0 -0.814856 0.235600 -1.266424 5 7 0 -2.117989 2.018921 0.700415 6 7 0 1.555444 -1.053183 0.250007 7 7 0 -1.848155 2.725559 -0.421923 8 7 0 -3.657553 3.572037 0.623981 9 7 0 8.632058 0.992275 -1.669890 10 6 0 -1.513919 -0.222738 -0.135136 11 6 0 -0.878891 -1.581462 0.288213 12 6 0 -1.366035 0.817226 1.003271 13 6 0 -2.998720 -0.432972 -0.467661 14 6 0 -0.818775 -2.562054 -0.887487 15 6 0 0.489168 -1.409258 0.897563 16 6 0 -3.943090 -0.804518 0.487833 17 6 0 -3.470891 -0.248765 -1.767166 18 6 0 2.658562 -0.984799 1.075103 19 6 0 -5.286275 -0.986582 0.208981 20 6 0 -4.810129 -0.420907 -2.100108 21 6 0 -3.202412 2.529629 1.300658 22 6 0 2.416983 -1.301281 2.383375 23 6 0 -5.695604 -0.786903 -1.100033 24 6 0 3.953517 -0.574083 0.498792 25 6 0 -2.798450 3.644448 -0.421790 26 6 0 5.151760 -0.726318 1.207615 27 6 0 3.989665 -0.017015 -0.785369 28 6 0 6.357022 -0.323106 0.655853 29 6 0 5.189568 0.387698 -1.348629 30 6 0 6.378880 0.237072 -0.626871 31 6 0 7.624961 0.654462 -1.203881 32 1 0 -1.530684 -1.998298 1.060826 33 1 0 -0.311717 1.081033 1.105869 34 1 0 -1.733448 0.429165 1.952137 35 1 0 -0.159709 -2.178713 -1.667190 36 1 0 -1.814760 -2.714486 -1.309955 37 1 0 -0.436473 -3.527462 -0.547863 38 1 0 -1.011845 1.182599 -1.366718 39 1 0 -2.757869 0.030836 -2.532848 40 1 0 -5.983278 -1.271811 0.986478 41 1 0 -5.164107 -0.275482 -3.113361 42 1 0 -3.611549 2.120407 2.212937 43 1 0 3.101844 -1.308154 3.218275 44 1 0 -2.866343 4.390512 -1.200278 45 1 0 5.152427 -1.174146 2.195090 46 1 0 3.063245 0.096680 -1.335576 47 1 0 7.280162 -0.445745 1.210612 48 1 0 5.209115 0.820694 -2.342276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447549 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600381 4.266424 6.292516 0.000000 5 N 5.073547 3.504786 6.083724 2.957507 0.000000 6 N 2.560131 5.326197 8.705481 3.094971 4.809866 7 N 5.960935 4.641668 6.400645 2.825028 1.353436 8 N 7.158806 4.711076 5.976019 4.773507 2.188211 9 N 9.348244 12.812792 15.747505 9.485753 11.056033 10 C 3.851192 2.891940 5.669485 1.406618 2.467404 11 C 2.834613 3.108525 6.372226 2.392219 3.829887 12 C 3.662987 2.939982 6.368963 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855148 14 C 3.920977 4.117752 6.399129 2.823204 5.019435 15 C 1.745161 4.152025 7.838615 3.014776 4.311443 16 C 5.233947 1.352351 3.588283 3.734315 3.368678 17 C 6.250860 3.613670 3.610466 2.745883 3.614097 18 C 2.534430 6.246789 9.962524 4.363113 5.654924 19 C 6.542099 2.333259 2.343746 4.864580 4.394609 20 C 7.399413 4.108216 2.353794 4.133792 4.587298 21 C 5.942308 3.574209 5.813407 4.189619 1.340555 22 C 1.715644 6.006160 10.146346 5.111538 5.867033 23 C 7.497149 3.587561 1.341007 4.989479 4.890152 24 C 3.981741 7.621476 11.115297 5.148685 6.605113 25 C 7.097837 5.186423 6.301253 4.033397 2.089188 26 C 4.705953 8.723684 12.422352 6.530441 7.787352 27 C 4.968842 8.019922 11.038838 4.835147 6.607271 28 C 6.079920 9.991666 13.521002 7.446014 8.792775 29 C 6.287149 9.380934 12.255646 6.006912 7.762723 30 C 6.759633 10.287492 13.446224 7.222109 8.782566 31 C 8.190716 11.680290 14.706788 8.450436 10.020638 32 H 2.775464 2.361886 6.079359 3.304361 4.075889 33 H 3.335184 3.903874 7.419373 2.568205 2.075246 34 H 3.345027 2.316635 6.387180 3.352672 2.059613 35 H 4.387736 4.968389 6.946080 2.533523 5.201975 36 H 4.787806 3.928089 5.468429 3.115239 5.151571 37 H 3.827753 4.632085 7.092941 3.849693 5.928580 38 H 5.213101 4.584047 6.351274 0.972456 2.489183 39 H 6.457838 4.491645 4.493391 2.328317 3.849145 40 H 6.948562 2.570483 2.608283 5.836132 5.084408 41 H 8.352197 5.191126 2.597541 4.752723 5.393330 42 H 5.821959 3.149621 5.825183 4.845610 2.128084 43 H 2.452566 6.815109 11.105008 6.151116 6.682492 44 H 8.044084 6.188550 6.756364 4.634250 3.130034 45 H 4.439710 8.714479 12.666759 7.041159 8.080141 46 H 4.897776 7.386176 10.110482 3.881204 5.889436 47 H 6.780733 10.858203 14.517651 8.492894 9.729344 48 H 7.108159 9.844297 12.366000 6.147196 8.023726 6 7 8 9 10 6 N 0.000000 7 N 5.129802 0.000000 8 N 6.979101 2.254852 0.000000 9 N 7.612382 10.695633 12.765247 0.000000 10 C 3.202962 2.981009 4.423996 10.333081 0.000000 11 C 2.491290 4.471487 5.864491 10.045717 1.558402 12 C 3.549772 2.430093 3.603318 10.350763 1.548989 13 C 4.651895 3.361876 4.203075 11.779290 1.536036 14 C 3.034387 5.406961 6.926057 10.127372 2.553754 15 C 1.297330 4.929587 6.487174 8.869376 2.546891 16 C 5.509290 4.204503 4.387972 12.884820 2.574380 17 C 5.475411 3.645484 4.511203 12.166800 2.548321 18 C 1.379249 6.026470 7.801383 6.864872 4.410784 19 C 6.842166 5.098892 4.858597 14.183301 3.864265 20 C 6.814935 4.635714 4.969174 13.523112 3.842575 21 C 6.047943 2.199929 1.323503 12.298061 3.533842 22 C 2.314101 6.502041 7.984026 7.766371 4.791465 23 C 7.380461 5.253578 5.111383 14.448948 4.328487 24 C 2.458086 6.737563 8.668009 5.389379 5.515267 25 C 6.440143 1.321899 1.355337 11.800351 4.085011 26 C 3.735952 7.973058 9.819393 4.831778 6.818199 27 C 2.840964 6.460181 8.564315 4.832480 5.545679 28 C 4.873691 8.819347 10.745457 3.509287 7.911222 29 C 4.223580 7.473548 9.607432 3.509909 6.839731 30 C 5.069438 8.597597 10.649723 2.595194 7.921458 31 C 6.470616 9.728352 11.796120 1.159968 9.242879 32 H 3.327891 4.961266 5.978548 10.939911 2.140846 33 H 2.962038 2.720157 4.199039 9.365032 2.164533 34 H 3.988912 3.304957 3.917119 10.994539 2.197699 35 H 2.807884 5.334175 7.110239 9.346140 2.829649 36 H 4.068377 5.512151 6.830547 11.090791 2.771194 37 H 3.275116 6.411628 7.883619 10.194371 3.500348 38 H 3.768752 1.993183 4.083144 9.650543 1.934901 39 H 5.246337 3.541908 4.828571 11.462962 2.713067 40 H 7.577765 5.921300 5.385468 15.026324 4.725859 41 H 7.554432 5.219734 5.571430 13.929285 4.711314 42 H 6.373585 3.227732 2.152703 12.893988 3.924771 43 H 3.356631 7.350127 8.731327 7.731067 5.807646 44 H 7.161658 2.101098 2.150310 11.999241 4.923987 45 H 4.090998 8.429983 10.129678 5.633763 7.125679 46 H 2.471785 5.645141 7.815822 5.650269 4.742732 47 H 5.836449 9.800434 11.667061 3.491822 8.899248 48 H 4.855992 7.557866 9.746095 3.492575 7.152580 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075940 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167461 3.088194 1.393861 3.839503 4.492048 17 C 3.566389 3.638967 1.394844 3.627515 4.912188 18 C 3.672707 4.410197 5.889777 4.293177 2.217647 19 C 4.448055 4.387813 2.448925 4.862397 5.831684 20 C 4.744006 4.798512 2.438489 4.688909 6.168096 21 C 4.829583 2.528447 3.456219 6.032822 5.413416 22 C 3.915481 4.550163 6.181602 4.770557 2.436343 23 C 5.075359 5.073685 2.792551 5.194208 6.529097 24 C 4.940782 5.521583 7.020509 5.352436 3.585841 25 C 5.612392 3.475024 4.082593 6.531206 6.171633 26 C 6.159977 6.701189 8.326039 6.588374 4.722532 27 C 5.225218 5.707776 7.007958 5.441392 4.126025 28 C 7.353710 7.814516 9.423601 7.673777 5.972425 29 C 6.586580 6.977955 8.276331 6.709238 5.510734 30 C 7.537883 7.935846 9.402855 7.727177 6.302620 31 C 8.918588 9.259375 10.704538 9.041171 7.719751 32 H 1.093397 2.820921 2.634701 2.149549 2.110313 33 H 2.842381 1.091653 3.462397 4.183618 2.624187 34 H 2.746185 1.089004 2.863497 4.224628 3.071147 35 H 2.167379 4.190732 3.542099 1.090530 2.755188 36 H 2.171114 4.245629 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018384 1.092479 2.726326 38 H 3.224362 2.424005 2.714046 3.780128 3.754694 39 H 3.753458 3.880690 2.130288 3.631857 4.938101 40 H 5.161223 5.067868 3.424289 5.643453 6.474515 41 H 5.624888 5.706665 3.422490 5.391182 7.023708 42 H 4.987566 2.864246 3.752453 6.271974 5.568179 43 H 4.950374 5.420832 7.181152 5.813845 3.495997 44 H 6.467615 4.458131 4.880599 7.254554 7.021234 45 H 6.338681 6.919273 8.607019 6.861765 4.846116 46 H 4.581843 5.060426 6.146643 4.726493 3.725672 47 H 8.289199 8.740412 10.414998 8.629807 6.866146 48 H 7.053627 7.377351 8.512016 7.063630 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796355 0.000000 19 C 1.383853 2.783011 7.991909 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510815 4.147662 6.837624 4.230600 4.780756 22 C 6.655102 7.280236 1.367515 8.010443 8.550311 23 C 2.364938 2.384115 8.634956 1.385979 1.384979 24 C 7.899977 7.769314 1.475714 9.253535 9.142168 25 C 4.683045 4.173645 7.310923 5.294675 4.836395 26 C 9.123623 9.133865 2.510061 10.488926 10.501121 27 C 8.072782 7.528448 2.483908 9.379331 8.906629 28 C 10.312725 10.122471 3.780504 11.670743 11.502614 29 C 9.391454 8.693894 3.763538 10.679797 10.060442 30 C 10.434105 9.927452 4.269714 11.758904 11.304746 31 C 11.781780 11.146795 5.704916 13.091571 12.513637 32 H 2.751934 3.850041 4.310123 3.981667 4.820210 33 H 4.138133 4.472479 3.618172 5.461288 5.724493 34 H 2.923812 4.160710 4.696619 4.203035 5.158418 35 H 4.565798 3.833878 4.109532 5.587743 4.990361 36 H 3.377841 3.005261 5.356392 4.164641 3.854488 37 H 4.558888 4.630794 4.321851 5.527157 5.584713 38 H 3.997523 2.873338 4.912432 5.045684 4.187607 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411904 4.634002 7.088812 4.058808 5.147545 43 H 7.572322 8.317317 2.212293 8.917387 9.574534 44 H 5.567534 4.712720 8.037158 6.062608 5.266664 45 H 9.261738 9.535063 2.740362 10.627620 10.875137 46 H 7.295595 6.557479 2.672965 8.559999 7.927321 47 H 11.252223 11.157558 4.654904 12.617888 12.535414 48 H 9.716671 8.764531 4.630725 10.951181 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886636 0.000000 23 C 4.793611 8.843798 0.000000 24 C 7.841132 2.537993 9.782999 0.000000 25 C 2.091132 7.715564 5.337638 8.014520 0.000000 26 C 8.966719 3.031831 11.090275 1.400496 9.217613 27 C 7.909670 3.763457 9.720914 1.400251 7.721204 28 C 9.996832 4.411924 12.188684 2.421671 10.036207 29 C 9.057148 4.946487 10.951184 2.421943 8.676052 30 C 10.038543 5.208143 12.127059 2.794186 9.791611 31 C 11.270359 6.619395 13.398723 4.229412 10.871945 32 H 4.832631 4.221260 4.845962 5.693921 5.970424 33 H 3.239212 3.840996 6.110763 4.615211 3.884414 34 H 2.644661 4.517354 5.147158 5.954855 4.136158 35 H 6.343079 4.880195 5.736282 4.917819 6.513307 36 H 6.020102 5.791847 4.338270 6.412950 6.495577 37 H 6.910557 4.657278 5.956006 5.393509 7.551895 38 H 3.705128 5.655945 5.087992 5.587565 3.185207 39 H 4.597538 7.261052 3.369265 7.389146 4.185260 40 H 4.720473 8.515666 2.161347 9.973192 6.024612 41 H 5.585738 9.420154 2.144185 9.811621 5.311002 42 H 1.080328 6.933988 4.875603 8.211504 3.150495 43 H 7.625580 1.079879 9.813998 2.942752 8.520082 44 H 3.135364 8.552930 5.900881 8.604914 1.080400 45 H 9.182663 2.744862 11.344054 2.162148 9.658331 46 H 7.219933 4.025239 8.806453 2.146489 6.912389 47 H 10.897033 5.075217 13.184307 3.404368 10.998765 48 H 9.324443 5.884774 11.092359 3.404938 8.705340 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755558 4.825388 6.829802 6.063778 6.962668 34 H 7.021078 6.359798 8.228120 7.669741 8.514579 35 H 6.211735 4.761076 7.162931 5.941608 7.047796 36 H 7.669640 6.422063 8.738485 7.660656 8.735791 37 H 6.492800 5.654232 7.607128 6.900871 7.786334 38 H 6.947026 5.176112 7.788333 6.252176 7.487603 39 H 8.782174 6.970307 9.663039 8.043101 9.335709 40 H 11.150584 10.206544 12.381129 11.534260 12.557968 41 H 11.193355 9.448698 12.122114 10.523909 11.818879 42 H 9.268770 8.446115 10.381121 9.651253 10.555574 43 H 2.929751 4.299352 4.258229 5.300105 5.283166 44 H 9.811722 8.161084 10.523017 8.996790 10.151552 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276942 3.312128 0.000000 34 H 9.878818 2.593863 1.778320 0.000000 35 H 8.297146 3.058463 4.282395 4.730455 0.000000 36 H 10.023443 2.492836 4.743555 4.531048 1.775913 37 H 9.105249 2.474575 4.897818 4.856649 1.774434 38 H 8.654471 4.034882 2.571805 3.478962 3.480637 39 H 10.486097 4.305562 4.508529 4.617704 3.518793 40 H 13.917341 4.512084 6.141395 4.678340 6.463620 41 H 12.964227 5.796008 6.571737 6.158346 5.545963 42 H 11.835658 4.756163 3.632463 2.540783 6.741885 43 H 6.623135 5.156665 4.671496 5.291638 5.938296 44 H 11.136676 6.907494 4.774628 5.187817 7.120294 45 H 4.583693 6.828598 6.010749 7.074242 6.644182 46 H 4.597578 5.588905 4.280183 5.824763 3.959143 47 H 2.675653 8.947841 7.744588 9.086280 8.163124 48 H 2.675797 8.059325 6.514374 8.172788 6.186797 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979343 4.815210 0.000000 39 H 3.149876 4.689406 2.394790 0.000000 40 H 4.973073 6.181360 6.023023 4.948314 0.000000 41 H 4.518754 6.285513 4.734770 2.494155 4.297952 42 H 6.246232 7.042836 4.522375 5.255240 4.316994 43 H 6.830493 5.623949 6.644429 8.318927 9.355301 44 H 7.183235 8.308082 3.709121 4.560075 6.823422 45 H 7.949823 6.655650 7.499265 9.293985 11.201526 46 H 5.630120 5.099306 4.217409 5.943329 9.439506 47 H 9.706599 8.493271 8.834676 10.723930 13.291029 48 H 7.930827 7.348404 6.307379 8.008310 11.862919 41 42 43 44 45 41 H 0.000000 42 H 6.043192 0.000000 43 H 10.463363 7.604957 0.000000 44 H 5.541761 4.166383 9.360430 0.000000 45 H 11.636930 9.362781 2.295595 10.334148 0.000000 46 H 8.425458 7.825617 4.765774 7.322248 4.294798 47 H 13.175188 11.234730 4.715167 11.495797 2.455000 48 H 10.459442 10.012159 6.316036 8.902853 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833687 0.0627302 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 3103.0274506958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853305881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -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 3.33D-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 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1295 818. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000528 -0.000003453 -0.000002298 2 9 0.000000366 -0.000002228 -0.000000407 3 9 -0.000000324 0.000001942 0.000000422 4 8 -0.000000243 0.000001598 0.000000574 5 7 0.000000044 -0.000001029 0.000003088 6 7 0.000000024 -0.000000498 -0.000001544 7 7 0.000000045 0.000000564 0.000004020 8 7 0.000000270 -0.000000765 0.000005471 9 7 -0.000000269 0.000001871 -0.000000543 10 6 0.000000019 0.000000135 0.000000129 11 6 0.000000015 -0.000000417 -0.000001671 12 6 0.000000368 -0.000001241 0.000001484 13 6 -0.000000123 0.000000697 0.000000174 14 6 -0.000000219 0.000001096 -0.000003002 15 6 0.000000113 -0.000001105 -0.000001779 16 6 0.000000099 -0.000000546 -0.000000024 17 6 -0.000000343 0.000002347 0.000000630 18 6 0.000000197 -0.000001510 -0.000001757 19 6 0.000000064 -0.000000193 0.000000029 20 6 -0.000000477 0.000002793 0.000000628 21 6 0.000000488 -0.000001457 0.000004111 22 6 0.000000484 -0.000003011 -0.000001994 23 6 -0.000000272 0.000001502 0.000000326 24 6 0.000000122 -0.000000738 -0.000001465 25 6 -0.000000134 0.000000600 0.000005474 26 6 0.000000321 -0.000001724 -0.000001964 27 6 -0.000000163 0.000000948 -0.000000806 28 6 0.000000129 -0.000000943 -0.000001748 29 6 -0.000000141 0.000001486 -0.000000471 30 6 -0.000000060 0.000000632 -0.000001054 31 6 -0.000000470 0.000001259 -0.000000592 32 1 0.000000179 -0.000001363 -0.000002154 33 1 0.000000268 -0.000001410 0.000001641 34 1 0.000000399 -0.000002524 0.000000986 35 1 -0.000000404 0.000002102 -0.000002619 36 1 -0.000000345 0.000001707 -0.000002976 37 1 -0.000000219 0.000000673 -0.000004313 38 1 -0.000000320 0.000001754 0.000001772 39 1 -0.000000511 0.000003327 0.000000769 40 1 0.000000190 -0.000001171 -0.000000217 41 1 -0.000000692 0.000004112 0.000000892 42 1 0.000000513 -0.000002798 0.000003598 43 1 0.000000685 -0.000004221 -0.000002242 44 1 -0.000000116 0.000001571 0.000006387 45 1 0.000000444 -0.000002951 -0.000002491 46 1 -0.000000286 0.000001545 -0.000000444 47 1 0.000000236 -0.000001735 -0.000002046 48 1 -0.000000480 0.000002772 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001753 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 0.000000084 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= -3.64D-12 DEPred=-2.73D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.45851857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 -0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 -0.00000 -0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 -0.00000 -0.00000 2.14481 A28 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 -0.00000 1.91851 A33 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 0.00000 0.00000 1.89223 A36 1.98578 -0.00000 0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 0.00000 0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 0.00000 0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 -0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A64 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A77 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A78 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A79 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D5 -2.84255 0.00000 0.00000 0.00000 0.00000 -2.84254 D6 -0.75684 -0.00000 0.00000 0.00000 0.00000 -0.75683 D7 1.35652 -0.00000 0.00000 0.00000 0.00000 1.35652 D8 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D9 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00992 D10 -1.02819 -0.00000 0.00000 0.00000 0.00000 -1.02818 D11 1.05799 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-3.13059 D102 0.02417 -0.00000 0.00000 -0.00000 -0.00000 0.02416 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.523853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762556 -1.702611 2.596029 2 9 0 -3.549741 -0.996961 1.767317 3 9 0 -6.992063 -0.956249 -1.398049 4 8 0 -0.814857 0.235619 -1.266415 5 7 0 -2.118009 2.018921 0.700429 6 7 0 1.555449 -1.053173 0.250007 7 7 0 -1.848174 2.725566 -0.421904 8 7 0 -3.657578 3.572032 0.623999 9 7 0 8.632076 0.992216 -1.669912 10 6 0 -1.513921 -0.222729 -0.135133 11 6 0 -0.878886 -1.581452 0.288212 12 6 0 -1.366050 0.817228 1.003282 13 6 0 -2.998720 -0.432970 -0.467664 14 6 0 -0.818765 -2.562040 -0.887491 15 6 0 0.489171 -1.409243 0.897564 16 6 0 -3.943088 -0.804540 0.487823 17 6 0 -3.470891 -0.248743 -1.767165 18 6 0 2.658566 -0.984783 1.075106 19 6 0 -5.286271 -0.986610 0.208966 20 6 0 -4.810127 -0.420889 -2.100111 21 6 0 -3.202436 2.529622 1.300672 22 6 0 2.416982 -1.301254 2.383380 23 6 0 -5.695600 -0.786910 -1.100044 24 6 0 3.953523 -0.574078 0.498792 25 6 0 -2.798473 3.644450 -0.421769 26 6 0 5.151762 -0.726288 1.207627 27 6 0 3.989678 -0.017049 -0.785386 28 6 0 6.357027 -0.323091 0.655859 29 6 0 5.189584 0.387647 -1.348652 30 6 0 6.378892 0.237047 -0.626882 31 6 0 7.624976 0.654418 -1.203898 32 1 0 -1.530677 -1.998295 1.060823 33 1 0 -0.311734 1.081042 1.105887 34 1 0 -1.733466 0.429159 1.952143 35 1 0 -0.159697 -2.178695 -1.667191 36 1 0 -1.814749 -2.714472 -1.309963 37 1 0 -0.436462 -3.527448 -0.547869 38 1 0 -1.011848 1.182618 -1.366705 39 1 0 -2.757870 0.030878 -2.532842 40 1 0 -5.983272 -1.271859 0.986458 41 1 0 -5.164106 -0.275447 -3.113362 42 1 0 -3.611573 2.120393 2.212948 43 1 0 3.101841 -1.308122 3.218281 44 1 0 -2.866367 4.390519 -1.200253 45 1 0 5.152424 -1.174084 2.195117 46 1 0 3.063262 0.096627 -1.335603 47 1 0 7.280163 -0.445711 1.210629 48 1 0 5.209137 0.820612 -2.342312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754646 4.676621 0.000000 4 O 4.600374 4.266424 6.292516 0.000000 5 N 5.073535 3.504804 6.083720 2.957508 0.000000 6 N 2.560130 5.326195 8.705484 3.094976 4.809880 7 N 5.960921 4.641683 6.400641 2.825028 1.353436 8 N 7.158795 4.711103 5.976018 4.773508 2.188211 9 N 9.348245 12.812807 15.747512 9.485767 11.056083 10 C 3.851187 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108512 6.372228 2.392219 3.829887 12 C 3.662976 2.939989 6.368959 2.406992 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855147 14 C 3.920982 4.117731 6.399129 2.823207 5.019436 15 C 1.745161 4.152018 7.838617 3.014775 4.311446 16 C 5.233942 1.352351 3.588283 3.734316 3.368686 17 C 6.250861 3.613670 3.610466 2.745883 3.614085 18 C 2.534430 6.246789 9.962527 4.363114 5.654935 19 C 6.542097 2.333260 2.343747 4.864580 4.394614 20 C 7.399415 4.108215 2.353794 4.133792 4.587287 21 C 5.942297 3.574236 5.813404 4.189621 1.340555 22 C 1.715644 6.006156 10.146348 5.111533 5.867029 23 C 7.497149 3.587561 1.341007 4.989479 4.890148 24 C 3.981741 7.621480 11.115302 5.148691 6.605135 25 C 7.097823 5.186443 6.301250 4.033397 2.089188 26 C 4.705953 8.723684 12.422356 6.530443 7.787361 27 C 4.968843 8.019935 11.038845 4.835161 6.607319 28 C 6.079921 9.991671 13.521007 7.446019 8.792795 29 C 6.287151 9.380949 12.255653 6.006928 7.762777 30 C 6.759635 10.287503 13.446230 7.222121 8.782606 31 C 8.190717 11.680303 14.706794 8.450448 10.020683 32 H 2.775465 2.361868 6.079362 3.304362 4.075888 33 H 3.335168 3.903879 7.419370 2.568208 2.075246 34 H 3.345020 2.316642 6.387173 3.352673 2.059613 35 H 4.387739 4.968373 6.946081 2.533528 5.201980 36 H 4.787811 3.928065 5.468427 3.115240 5.151569 37 H 3.827763 4.632058 7.092939 3.849697 5.928580 38 H 5.213090 4.584054 6.351276 0.972456 2.489184 39 H 6.457840 4.491645 4.493391 2.328316 3.849127 40 H 6.948558 2.570483 2.608283 5.836133 5.084418 41 H 8.352201 5.191126 2.597541 4.752723 5.393314 42 H 5.821951 3.149652 5.825182 4.845613 2.128084 43 H 2.452565 6.815106 11.105009 6.151110 6.682487 44 H 8.044070 6.188570 6.756361 4.634249 3.130033 45 H 4.439709 8.714474 12.666762 7.041158 8.080135 46 H 4.897778 7.386193 10.110490 3.881225 5.889500 47 H 6.780733 10.858204 14.517655 8.492897 9.729356 48 H 7.108161 9.844316 12.366008 6.147217 8.023796 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979115 2.254852 0.000000 9 N 7.612381 10.695685 12.765307 0.000000 10 C 3.202968 2.981008 4.423998 10.333096 0.000000 11 C 2.491290 4.471486 5.864493 10.045716 1.558402 12 C 3.549786 2.430093 3.603318 10.350802 1.548989 13 C 4.651899 3.361874 4.203078 11.779302 1.536036 14 C 3.034382 5.406962 6.926060 10.127355 2.553754 15 C 1.297330 4.929587 6.487177 8.869376 2.546891 16 C 5.509291 4.204511 4.387988 12.884832 2.574380 17 C 5.475417 3.645469 4.511190 12.166809 2.548321 18 C 1.379250 6.026478 7.801393 6.864872 4.410787 19 C 6.842167 5.098897 4.858612 14.183311 3.864265 20 C 6.814940 4.635701 4.969161 13.523119 3.842575 21 C 6.047957 2.199929 1.323503 12.298115 3.533844 22 C 2.314100 6.502035 7.984023 7.766374 4.791463 23 C 7.380464 5.253575 5.111383 14.448956 4.328487 24 C 2.458086 6.737584 8.668032 5.389379 5.515275 25 C 6.440155 1.321899 1.355337 11.800409 4.085011 26 C 3.735954 7.973066 9.819402 4.831777 6.818204 27 C 2.840962 6.460231 8.564368 4.832479 5.545695 28 C 4.873693 8.819365 10.745478 3.509287 7.911230 29 C 4.223578 7.473605 9.607494 3.509909 6.839749 30 C 5.069438 8.597638 10.649769 2.595193 7.921471 31 C 6.470616 9.728399 11.796173 1.159968 9.242894 32 H 3.327890 4.961264 5.978550 10.939909 2.140846 33 H 2.962056 2.720157 4.199038 9.365078 2.164533 34 H 3.988927 3.304957 3.917119 10.994579 2.197698 35 H 2.807878 5.334179 7.110245 9.346120 2.829651 36 H 4.068373 5.512149 6.830546 11.090773 2.771192 37 H 3.275111 6.411629 7.883621 10.194347 3.500348 38 H 3.768758 1.993183 4.083147 9.650567 1.934902 39 H 5.246346 3.541884 4.828549 11.462970 2.713068 40 H 7.577764 5.921311 5.385490 15.026335 4.725859 41 H 7.554438 5.219715 5.571408 13.929291 4.711314 42 H 6.373600 3.227732 2.152703 12.894042 3.924774 43 H 3.356631 7.350119 8.731320 7.731072 5.807643 44 H 7.161669 2.101098 2.150310 11.999301 4.923987 45 H 4.091002 8.429973 10.129668 5.633762 7.125678 46 H 2.471780 5.645208 7.815892 5.650268 4.742754 47 H 5.836450 9.800444 11.667072 3.491821 8.899253 48 H 4.855989 7.557941 9.746176 3.492575 7.152602 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075938 0.000000 15 C 1.507497 2.900034 3.870702 2.495207 0.000000 16 C 3.167455 3.088197 1.393861 3.839491 4.492046 17 C 3.566396 3.638960 1.394844 3.627526 4.912192 18 C 3.672707 4.410208 5.889780 4.293175 2.217647 19 C 4.448051 4.387813 2.448925 4.862387 5.831682 20 C 4.744012 4.798505 2.438489 4.688918 6.168101 21 C 4.829585 2.528447 3.456221 6.032824 5.413420 22 C 3.915481 4.550161 6.181601 4.770560 2.436343 23 C 5.075360 5.073682 2.792551 5.194207 6.529099 24 C 4.940782 5.521603 7.020515 5.352430 3.585841 25 C 5.612392 3.475024 4.082593 6.531207 6.171634 26 C 6.159979 6.701199 8.326043 6.588376 4.722533 27 C 5.225217 5.707817 7.007970 5.441372 4.126024 28 C 7.353711 7.814534 9.423607 7.673774 5.972427 29 C 6.586578 6.977999 8.276344 6.709217 5.510734 30 C 7.537883 7.935879 9.402866 7.727165 6.302620 31 C 8.918586 9.259411 10.704549 9.041155 7.719751 32 H 1.093397 2.820919 2.634703 2.149548 2.110313 33 H 2.842381 1.091653 3.462396 4.183621 2.624189 34 H 2.746184 1.089004 2.863494 4.224626 3.071152 35 H 2.167379 4.190736 3.542100 1.090530 2.755187 36 H 2.171114 4.245626 2.704904 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726328 38 H 3.224362 2.424006 2.714049 3.780131 3.754692 39 H 3.753470 3.880681 2.130288 3.631878 4.938108 40 H 5.161216 5.067871 3.424289 5.643437 6.474511 41 H 5.624897 5.706657 3.422489 5.391197 7.023715 42 H 4.987569 2.864246 3.752457 6.271976 5.568184 43 H 4.950374 5.420829 7.181150 5.813848 3.495997 44 H 6.467615 4.458130 4.880599 7.254555 7.021233 45 H 6.338686 6.919270 8.607020 6.861777 4.846119 46 H 4.581839 5.060479 6.146658 4.726462 3.725671 47 H 8.289201 8.740424 10.415002 8.629808 6.866147 48 H 7.053623 7.377404 8.512032 7.063600 6.143870 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630175 6.796359 0.000000 19 C 1.383854 2.783011 7.991910 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510830 4.147651 6.837635 4.230612 4.780744 22 C 6.655100 7.280237 1.367515 8.010442 8.550313 23 C 2.364938 2.384115 8.634959 1.385979 1.384980 24 C 7.899981 7.769320 1.475714 9.253539 9.142174 25 C 4.683056 4.173630 7.310931 5.294685 4.836379 26 C 9.123625 9.133870 2.510062 10.488929 10.501126 27 C 8.072793 7.528457 2.483908 9.379340 8.906636 28 C 10.312730 10.122477 3.780505 11.670748 11.502620 29 C 9.391467 8.693904 3.763538 10.679808 10.060450 30 C 10.434115 9.927460 4.269714 11.758912 11.304753 31 C 11.781791 11.146804 5.704917 13.091580 12.513644 32 H 2.751927 3.850049 4.310124 3.981664 4.820219 33 H 4.138134 4.472475 3.618184 5.461288 5.724488 34 H 2.923812 4.160703 4.696633 4.203033 5.158409 35 H 4.565789 3.833890 4.109528 5.587736 4.990371 36 H 3.377825 3.005273 5.356390 4.164627 3.854498 37 H 4.558872 4.630805 4.321850 5.527143 5.584722 38 H 3.997529 2.873335 4.912433 5.045689 4.187606 39 H 3.350683 1.082981 6.586853 3.865955 2.145486 40 H 2.151598 3.865393 8.647059 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411919 4.633994 7.088825 4.058821 5.147536 43 H 7.572320 8.317317 2.212293 8.917386 9.574535 44 H 5.567545 4.712704 8.037164 6.062619 5.266649 45 H 9.261736 9.535067 2.740363 10.627620 10.875142 46 H 7.295609 6.557490 2.672965 8.560011 7.927329 47 H 11.252225 11.157563 4.654904 12.617891 12.535419 48 H 9.716687 8.764542 4.630725 10.951195 10.098794 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793610 8.843799 0.000000 24 C 7.841155 2.537994 9.783004 0.000000 25 C 2.091132 7.715558 5.337636 8.014542 0.000000 26 C 8.966729 3.031831 11.090279 1.400496 9.217620 27 C 7.909720 3.763460 9.720921 1.400251 7.721256 28 C 9.996853 4.411924 12.188689 2.421671 10.036227 29 C 9.057205 4.946490 10.951193 2.421944 8.676113 30 C 10.038586 5.208145 12.127066 2.794187 9.791655 31 C 11.270408 6.619397 13.398730 4.229412 10.871997 32 H 4.832632 4.221261 4.845965 5.693920 5.970423 33 H 3.239210 3.840991 6.110761 4.615236 3.884414 34 H 2.644661 4.517357 5.147152 5.954877 4.136157 35 H 6.343084 4.880195 5.736283 4.917811 6.513312 36 H 6.020101 5.791849 4.338268 6.412944 6.495575 37 H 6.910558 4.657285 5.956004 5.393502 7.551895 38 H 3.705131 5.655938 5.087994 5.587573 3.185208 39 H 4.597520 7.261054 3.369265 7.389153 4.185233 40 H 4.720491 8.515664 2.161347 9.973195 6.024628 41 H 5.585720 9.420157 2.144185 9.811626 5.310978 42 H 1.080328 6.933989 4.875603 8.211528 3.150494 43 H 7.625576 1.079879 9.813998 2.942754 8.520073 44 H 3.135364 8.552922 5.900879 8.604934 1.080400 45 H 9.182655 2.744860 11.344056 2.162149 9.658320 46 H 7.219998 4.025243 8.806463 2.146489 6.912458 47 H 10.897045 5.075217 13.184311 3.404368 10.998775 48 H 9.324517 5.884778 11.092369 3.404938 8.705422 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788402 0.000000 29 C 2.788699 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804010 6.148833 8.073796 7.527297 8.390852 33 H 5.755569 4.825439 6.829823 6.063832 6.962708 34 H 7.021091 6.359838 8.228141 7.669784 8.514613 35 H 6.211736 4.761051 7.162927 5.941582 7.047780 36 H 7.669642 6.422044 8.738483 7.660635 8.735778 37 H 6.492804 5.654205 7.607125 6.900842 7.786316 38 H 6.947028 5.176137 7.788340 6.252205 7.487622 39 H 8.782180 6.970316 9.663046 8.043110 9.335717 40 H 11.150585 10.206553 12.381132 11.534271 12.557976 41 H 11.193361 9.448704 12.122120 10.523916 11.818885 42 H 9.268781 8.446164 10.381142 9.651309 10.555616 43 H 2.929750 4.299357 4.258230 5.300111 5.283170 44 H 9.811727 8.161135 10.523035 8.996852 10.151596 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408067 2.157520 48 H 3.872759 2.147737 3.408040 1.084067 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276985 3.312124 0.000000 34 H 9.878855 2.593859 1.778320 0.000000 35 H 8.297127 3.058462 4.282402 4.730457 0.000000 36 H 10.023427 2.492836 4.743555 4.531044 1.775913 37 H 9.105227 2.474573 4.897821 4.856647 1.774434 38 H 8.654492 4.034883 2.571806 3.478962 3.480643 39 H 10.486105 4.305574 4.508523 4.617696 3.518816 40 H 13.917350 4.512077 6.141397 4.678340 6.463608 41 H 12.964233 5.796019 6.571731 6.158336 5.545978 42 H 11.835707 4.756165 3.632461 2.540783 6.741890 43 H 6.623140 5.156665 4.671489 5.291639 5.938297 44 H 11.136730 6.907494 4.774628 5.187816 7.120299 45 H 4.583692 6.828601 6.010743 7.074243 6.644193 46 H 4.597577 5.588902 4.280250 5.824813 3.959104 47 H 2.675653 8.947842 7.744601 9.086295 8.163125 48 H 2.675796 8.059322 6.514439 8.172840 6.186761 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979345 4.815214 0.000000 39 H 3.149899 4.689428 2.394780 0.000000 40 H 4.973054 6.181339 6.023030 4.948314 0.000000 41 H 4.518771 6.285530 4.734766 2.494155 4.297952 42 H 6.246231 7.042837 4.522378 5.255226 4.317014 43 H 6.830496 5.623956 6.644420 8.318927 9.355300 44 H 7.183233 8.308083 3.709120 4.560047 6.823439 45 H 7.949835 6.655670 7.499258 9.293992 11.201525 46 H 5.630091 5.099265 4.217448 5.943339 9.439518 47 H 9.706600 8.493275 8.834679 10.723937 13.291031 48 H 7.930797 7.348363 6.307418 8.008320 11.862933 41 42 43 44 45 41 H 0.000000 42 H 6.043177 0.000000 43 H 10.463365 7.604955 0.000000 44 H 5.541735 4.166382 9.360420 0.000000 45 H 11.636937 9.362775 2.295587 10.334136 0.000000 46 H 8.425464 7.825680 4.765781 7.322317 4.294798 47 H 13.175194 11.234743 4.715167 11.495806 2.454999 48 H 10.459448 10.012230 6.316043 8.902938 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0266415723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9845214911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3577. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000465 -0.000003303 -0.000002127 2 9 0.000000351 -0.000002213 -0.000000268 3 9 -0.000000166 0.000001927 0.000000470 4 8 -0.000000190 0.000001464 0.000000807 5 7 0.000000287 -0.000001194 0.000003004 6 7 0.000000114 -0.000000359 -0.000001539 7 7 -0.000000223 0.000000528 0.000004036 8 7 0.000000317 -0.000000963 0.000005341 9 7 -0.000000634 0.000001903 -0.000000370 10 6 0.000000011 0.000000276 -0.000000012 11 6 0.000000009 -0.000000406 -0.000001750 12 6 0.000000381 -0.000001209 0.000001553 13 6 -0.000000102 0.000000697 0.000000078 14 6 -0.000000234 0.000001126 -0.000003078 15 6 0.000000235 -0.000001169 -0.000001813 16 6 -0.000000066 -0.000000495 -0.000000065 17 6 -0.000000344 0.000002298 0.000000608 18 6 0.000000110 -0.000001491 -0.000001791 19 6 0.000000202 -0.000000124 0.000000159 20 6 -0.000000447 0.000002733 0.000000646 21 6 0.000000382 -0.000001354 0.000004190 22 6 0.000000561 -0.000003272 -0.000002155 23 6 -0.000000473 0.000001595 0.000000196 24 6 0.000000163 -0.000000733 -0.000001453 25 6 0.000000009 0.000000862 0.000005457 26 6 0.000000201 -0.000001849 -0.000002004 27 6 -0.000000187 0.000000984 -0.000000805 28 6 0.000000042 -0.000001242 -0.000001308 29 6 -0.000000751 0.000001597 -0.000000623 30 6 -0.000000364 0.000000609 -0.000000895 31 6 0.000000614 0.000001450 -0.000001069 32 1 0.000000182 -0.000001309 -0.000002086 33 1 0.000000318 -0.000001442 0.000001643 34 1 0.000000404 -0.000002522 0.000001011 35 1 -0.000000393 0.000002112 -0.000002672 36 1 -0.000000317 0.000001693 -0.000002966 37 1 -0.000000201 0.000000686 -0.000004326 38 1 -0.000000383 0.000001687 0.000001899 39 1 -0.000000563 0.000003196 0.000000714 40 1 0.000000147 -0.000001114 -0.000000205 41 1 -0.000000677 0.000004059 0.000000864 42 1 0.000000540 -0.000002803 0.000003617 43 1 0.000000706 -0.000004228 -0.000002259 44 1 -0.000000161 0.000001564 0.000006372 45 1 0.000000470 -0.000003045 -0.000002539 46 1 -0.000000237 0.000001629 -0.000000414 47 1 0.000000352 -0.000001794 -0.000002041 48 1 -0.000000460 0.000002956 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000127 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= 3.00D-11 DEPred=-2.52D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.74005180D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826021D-03 Quartic linear search produced a step of -0.73629. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 -0.00000 0.00000 0.00000 2.94495 R17 2.92716 -0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.184283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702627 2.596026 2 9 0 -3.549742 -0.996919 1.767327 3 9 0 -6.992067 -0.956241 -1.398036 4 8 0 -0.814857 0.235603 -1.266427 5 7 0 -2.117994 2.018920 0.700418 6 7 0 1.555446 -1.053182 0.250006 7 7 0 -1.848168 2.725559 -0.421922 8 7 0 -3.657557 3.572037 0.623998 9 7 0 8.632064 0.992257 -1.669893 10 6 0 -1.513918 -0.222736 -0.135139 11 6 0 -0.878890 -1.581461 0.288210 12 6 0 -1.366036 0.817226 1.003270 13 6 0 -2.998719 -0.432971 -0.467664 14 6 0 -0.818771 -2.562052 -0.887490 15 6 0 0.489168 -1.409255 0.897562 16 6 0 -3.943090 -0.804517 0.487830 17 6 0 -3.470890 -0.248766 -1.767169 18 6 0 2.658562 -0.984793 1.075104 19 6 0 -5.286274 -0.986582 0.208979 20 6 0 -4.810128 -0.420910 -2.100111 21 6 0 -3.202411 2.529628 1.300671 22 6 0 2.416980 -1.301269 2.383377 23 6 0 -5.695603 -0.786905 -1.100036 24 6 0 3.953518 -0.574080 0.498793 25 6 0 -2.798462 3.644448 -0.421780 26 6 0 5.151760 -0.726314 1.207618 27 6 0 3.989668 -0.017018 -0.785371 28 6 0 6.357023 -0.323106 0.655855 29 6 0 5.189572 0.387689 -1.348632 30 6 0 6.378884 0.237065 -0.626872 31 6 0 7.624966 0.654448 -1.203883 32 1 0 -1.530683 -1.998297 1.060822 33 1 0 -0.311718 1.081037 1.105866 34 1 0 -1.733446 0.429162 1.952135 35 1 0 -0.159704 -2.178711 -1.667192 36 1 0 -1.814756 -2.714484 -1.309961 37 1 0 -0.436470 -3.527460 -0.547866 38 1 0 -1.011852 1.182600 -1.366724 39 1 0 -2.757868 0.030835 -2.532851 40 1 0 -5.983277 -1.271812 0.986476 41 1 0 -5.164106 -0.275486 -3.113364 42 1 0 -3.611541 2.120405 2.212952 43 1 0 3.101839 -1.308137 3.218278 44 1 0 -2.866361 4.390514 -1.200266 45 1 0 5.152425 -1.174138 2.195095 46 1 0 3.063249 0.096675 -1.335580 47 1 0 7.280162 -0.445743 1.210616 48 1 0 5.209122 0.820679 -2.342282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.754642 4.676621 0.000000 4 O 4.600380 4.266424 6.292515 0.000000 5 N 5.073539 3.504780 6.083722 2.957510 0.000000 6 N 2.560130 5.326197 8.705482 3.094974 4.809869 7 N 5.960931 4.641659 6.400636 2.825031 1.353436 8 N 7.158795 4.711070 5.976026 4.773515 2.188211 9 N 9.348244 12.812795 15.747508 9.485758 11.056046 10 C 3.851190 2.891940 5.669484 1.406618 2.467404 11 C 2.834613 3.108526 6.372226 2.392220 3.829887 12 C 3.662980 2.939980 6.368963 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419560 2.855146 14 C 3.920980 4.117755 6.399130 2.823205 5.019436 15 C 1.745161 4.152025 7.838614 3.014778 4.311443 16 C 5.233943 1.352351 3.588283 3.734315 3.368673 17 C 6.250858 3.613670 3.610466 2.745883 3.614099 18 C 2.534430 6.246788 9.962523 4.363114 5.654924 19 C 6.542096 2.333259 2.343746 4.864579 4.394604 20 C 7.399410 4.108216 2.353794 4.133792 4.587299 21 C 5.942296 3.574205 5.813415 4.189625 1.340555 22 C 1.715644 6.006157 10.146344 5.111537 5.867026 23 C 7.497146 3.587561 1.341007 4.989478 4.890150 24 C 3.981741 7.621476 11.115298 5.148688 6.605117 25 C 7.097830 5.186415 6.301249 4.033404 2.089188 26 C 4.705953 8.723683 12.422352 6.530443 7.787354 27 C 4.968842 8.019924 11.038841 4.835151 6.607280 28 C 6.079920 9.991666 13.521003 7.446017 8.792780 29 C 6.287149 9.380936 12.255649 6.006917 7.762735 30 C 6.759634 10.287493 13.446226 7.222114 8.782576 31 C 8.190716 11.680292 14.706790 8.450441 10.020650 32 H 2.775465 2.361887 6.079357 3.304362 4.075887 33 H 3.335179 3.903874 7.419373 2.568206 2.075246 34 H 3.345017 2.316634 6.387181 3.352672 2.059612 35 H 4.387737 4.968392 6.946083 2.533525 5.201978 36 H 4.787808 3.928093 5.468430 3.115238 5.151571 37 H 3.827757 4.632087 7.092941 3.849695 5.928580 38 H 5.213103 4.584045 6.351267 0.972456 2.489188 39 H 6.457835 4.491645 4.493392 2.328316 3.849149 40 H 6.948559 2.570484 2.608283 5.836132 5.084403 41 H 8.352195 5.191126 2.597541 4.752722 5.393332 42 H 5.821943 3.149620 5.825199 4.845617 2.128084 43 H 2.452566 6.815105 11.105005 6.151115 6.682484 44 H 8.044080 6.188541 6.756356 4.634256 3.130033 45 H 4.439709 8.714477 12.666758 7.041161 8.080141 46 H 4.897776 7.386178 10.110485 3.881209 5.889447 47 H 6.780733 10.858202 14.517651 8.492897 9.729348 48 H 7.108159 9.844301 12.366004 6.147202 8.023742 6 7 8 9 10 6 N 0.000000 7 N 5.129810 0.000000 8 N 6.979105 2.254852 0.000000 9 N 7.612382 10.695655 12.765264 0.000000 10 C 3.202963 2.981008 4.424000 10.333084 0.000000 11 C 2.491290 4.471488 5.864493 10.045717 1.558402 12 C 3.549773 2.430094 3.603318 10.350769 1.548989 13 C 4.651895 3.361870 4.203080 11.779293 1.536036 14 C 3.034385 5.406962 6.926063 10.127367 2.553754 15 C 1.297330 4.929590 6.487174 8.869376 2.546891 16 C 5.509291 4.204495 4.387972 12.884822 2.574380 17 C 5.475412 3.645480 4.511215 12.166803 2.548321 18 C 1.379249 6.026476 7.801381 6.864872 4.410783 19 C 6.842167 5.098882 4.858598 14.183303 3.864265 20 C 6.814935 4.635708 4.969186 13.523115 3.842575 21 C 6.047944 2.199929 1.323503 12.298071 3.533846 22 C 2.314101 6.502040 7.984017 7.766372 4.791463 23 C 7.380462 5.253569 5.111390 14.448951 4.328487 24 C 2.458086 6.737574 8.668012 5.389379 5.515267 25 C 6.440150 1.321899 1.355336 11.800374 4.085013 26 C 3.735952 7.973068 9.819393 4.831778 6.818200 27 C 2.840964 6.460197 8.564326 4.832479 5.545681 28 C 4.873691 8.819360 10.745462 3.509287 7.911224 29 C 4.223580 7.473568 9.607447 3.509909 6.839734 30 C 5.069438 8.597615 10.649734 2.595193 7.921461 31 C 6.470616 9.728373 11.796135 1.159968 9.242882 32 H 3.327891 4.961264 5.978548 10.939911 2.140846 33 H 2.962041 2.720159 4.199037 9.365039 2.164533 34 H 3.988909 3.304957 3.917118 10.994542 2.197698 35 H 2.807882 5.334179 7.110248 9.346134 2.829650 36 H 4.068376 5.512150 6.830554 11.090785 2.771194 37 H 3.275115 6.411630 7.883624 10.194365 3.500348 38 H 3.768761 1.993188 4.083152 9.650557 1.934901 39 H 5.246338 3.541908 4.828587 11.462965 2.713067 40 H 7.577765 5.921290 5.385465 15.026326 4.725859 41 H 7.554432 5.219730 5.571445 13.929289 4.711314 42 H 6.373583 3.227732 2.152703 12.893993 3.924776 43 H 3.356631 7.350124 8.731313 7.731068 5.807643 44 H 7.161668 2.101098 2.150310 11.999269 4.923989 45 H 4.090998 8.429989 10.129674 5.633763 7.125678 46 H 2.471785 5.645159 7.815837 5.650268 4.742735 47 H 5.836448 9.800446 11.667063 3.491822 8.899249 48 H 4.855992 7.557890 9.746116 3.492574 7.152584 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167461 3.088193 1.393861 3.839506 4.492048 17 C 3.566388 3.638967 1.394844 3.627515 4.912187 18 C 3.672707 4.410195 5.889777 4.293177 2.217647 19 C 4.448055 4.387812 2.448925 4.862400 5.831683 20 C 4.744005 4.798513 2.438489 4.688909 6.168096 21 C 4.829584 2.528447 3.456226 6.032827 5.413414 22 C 3.915481 4.550156 6.181600 4.770559 2.436343 23 C 5.075359 5.073685 2.792551 5.194209 6.529096 24 C 4.940782 5.521583 7.020510 5.352435 3.585841 25 C 5.612394 3.475025 4.082592 6.531211 6.171636 26 C 6.159977 6.701189 8.326039 6.588373 4.722532 27 C 5.225218 5.707780 7.007961 5.441389 4.126025 28 C 7.353710 7.814518 9.423602 7.673775 5.972425 29 C 6.586579 6.977961 8.276334 6.709234 5.510734 30 C 7.537883 7.935850 9.402858 7.727174 6.302620 31 C 8.918587 9.259381 10.704541 9.041166 7.719751 32 H 1.093397 2.820921 2.634700 2.149549 2.110314 33 H 2.842382 1.091653 3.462397 4.183620 2.624188 34 H 2.746182 1.089004 2.863497 4.224626 3.071142 35 H 2.167379 4.190733 3.542102 1.090530 2.755188 36 H 2.171114 4.245629 2.704909 1.092567 3.447440 37 H 2.163717 4.705998 4.018385 1.092479 2.726327 38 H 3.224363 2.424008 2.714042 3.780128 3.754699 39 H 3.753457 3.880691 2.130287 3.631855 4.938100 40 H 5.161223 5.067867 3.424289 5.643455 6.474514 41 H 5.624887 5.706666 3.422489 5.391181 7.023708 42 H 4.987567 2.864245 3.752464 6.271979 5.568174 43 H 4.950375 5.420824 7.181149 5.813848 3.495998 44 H 6.467618 4.458131 4.880597 7.254559 7.021237 45 H 6.338681 6.919270 8.607018 6.861765 4.846116 46 H 4.581843 5.060432 6.146646 4.726489 3.725673 47 H 8.289198 8.740413 10.414998 8.629805 6.866146 48 H 7.053626 7.377359 8.512020 7.063624 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796354 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135188 2.424581 0.000000 21 C 3.510817 4.147674 6.837620 4.230604 4.780768 22 C 6.655099 7.280234 1.367515 8.010440 8.550309 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899977 7.769315 1.475714 9.253535 9.142169 25 C 4.683039 4.173649 7.310926 5.294668 4.836396 26 C 9.123623 9.133866 2.510061 10.488926 10.501121 27 C 8.072784 7.528450 2.483908 9.379333 8.906631 28 C 10.312725 10.122472 3.780505 11.670744 11.502616 29 C 9.391457 8.693898 3.763538 10.679800 10.060445 30 C 10.434107 9.927455 4.269714 11.758905 11.304749 31 C 11.781782 11.146799 5.704916 13.091573 12.513640 32 H 2.751933 3.850038 4.310124 3.981666 4.820208 33 H 4.138132 4.472480 3.618171 5.461287 5.724493 34 H 2.923811 4.160711 4.696614 4.203036 5.158419 35 H 4.565801 3.833880 4.109531 5.587746 4.990364 36 H 3.377844 3.005260 5.356392 4.164644 3.854488 37 H 4.558889 4.630793 4.321852 5.527158 5.584712 38 H 3.997519 2.873332 4.912439 5.045679 4.187601 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839187 2.163316 8.901714 3.399786 1.083112 42 H 3.411911 4.634018 7.088804 4.058819 5.147563 43 H 7.572318 8.317314 2.212293 8.917383 9.574532 44 H 5.567527 4.712722 8.037164 6.062599 5.266663 45 H 9.261736 9.535062 2.740362 10.627618 10.875137 46 H 7.295598 6.557482 2.672965 8.560002 7.927324 47 H 11.252223 11.157559 4.654904 12.617888 12.535415 48 H 9.716675 8.764535 4.630725 10.951185 10.098790 21 22 23 24 25 21 C 0.000000 22 C 6.886624 0.000000 23 C 4.793620 8.843796 0.000000 24 C 7.841132 2.537993 9.783000 0.000000 25 C 2.091132 7.715559 5.337635 8.014529 0.000000 26 C 8.966716 3.031832 11.090275 1.400496 9.217620 27 C 7.909676 3.763457 9.720916 1.400251 7.721220 28 C 9.996833 4.411924 12.188685 2.421671 10.036219 29 C 9.057157 4.946488 10.951187 2.421943 8.676072 30 C 10.038550 5.208143 12.127061 2.794186 9.791629 31 C 11.270368 6.619395 13.398725 4.229411 10.871966 32 H 4.832630 4.221261 4.845960 5.693921 5.970423 33 H 3.239209 3.840990 6.110763 4.615213 3.884414 34 H 2.644659 4.517344 5.147159 5.954852 4.136157 35 H 6.343086 4.880196 5.736285 4.917817 6.513315 36 H 6.020108 5.791849 4.338272 6.412948 6.495580 37 H 6.910560 4.657283 5.956006 5.393509 7.551898 38 H 3.705136 5.655949 5.087985 5.587574 3.185214 39 H 4.597552 7.261050 3.369265 7.389147 4.185269 40 H 4.720474 8.515663 2.161347 9.973192 6.024603 41 H 5.585752 9.420152 2.144185 9.811622 5.311006 42 H 1.080328 6.933972 4.875618 8.211499 3.150495 43 H 7.625565 1.079879 9.813995 2.942753 8.520075 44 H 3.135364 8.552928 5.900874 8.604926 1.080400 45 H 9.182656 2.744863 11.344053 2.162148 9.658333 46 H 7.219943 4.025239 8.806456 2.146489 6.912407 47 H 10.897031 5.075218 13.184308 3.404368 10.998775 48 H 9.324457 5.884775 11.092363 3.404938 8.705366 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148835 8.073795 7.527299 8.390852 33 H 5.755559 4.825393 6.829805 6.063785 6.962673 34 H 7.021075 6.359799 8.228119 7.669744 8.514580 35 H 6.211733 4.761072 7.162928 5.941602 7.047791 36 H 7.669639 6.422060 8.738483 7.660652 8.735787 37 H 6.492800 5.654229 7.607126 6.900867 7.786330 38 H 6.947036 5.176124 7.788344 6.252190 7.487616 39 H 8.782175 6.970310 9.663040 8.043104 9.335712 40 H 11.150583 10.206545 12.381129 11.534263 12.557970 41 H 11.193356 9.448701 12.122116 10.523913 11.818882 42 H 9.268762 8.446117 10.381116 9.651258 10.555575 43 H 2.929752 4.299352 4.258229 5.300106 5.283166 44 H 9.811732 8.161103 10.523032 8.996815 10.151574 45 H 1.084277 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276949 3.312130 0.000000 34 H 9.878820 2.593860 1.778320 0.000000 35 H 8.297140 3.058463 4.282396 4.730454 0.000000 36 H 10.023438 2.492836 4.743556 4.531048 1.775913 37 H 9.105244 2.474575 4.897819 4.856646 1.774434 38 H 8.654484 4.034882 2.571810 3.478964 3.480639 39 H 10.486100 4.305560 4.508529 4.617705 3.518794 40 H 13.917343 4.512084 6.141395 4.678340 6.463623 41 H 12.964231 5.796005 6.571738 6.158347 5.545965 42 H 11.835662 4.756163 3.632459 2.540781 6.741891 43 H 6.623136 5.156666 4.671489 5.291627 5.938298 44 H 11.136703 6.907493 4.774629 5.187816 7.120303 45 H 4.583693 6.828598 6.010748 7.074237 6.644181 46 H 4.597578 5.588905 4.280190 5.824766 3.959137 47 H 2.675653 8.947841 7.744590 9.086278 8.163122 48 H 2.675797 8.059325 6.514383 8.172793 6.186790 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815211 0.000000 39 H 3.149872 4.689404 2.394783 0.000000 40 H 4.973077 6.181361 6.023018 4.948314 0.000000 41 H 4.518752 6.285512 4.734763 2.494156 4.297952 42 H 6.246240 7.042839 4.522382 5.255256 4.317002 43 H 6.830495 5.623955 6.644432 8.318924 9.355298 44 H 7.183237 8.308086 3.709126 4.560083 6.823410 45 H 7.949823 6.655652 7.499272 9.293985 11.201525 46 H 5.630115 5.099301 4.217422 5.943332 9.439508 47 H 9.706597 8.493270 8.834687 10.723932 13.291028 48 H 7.930821 7.348397 6.307394 8.008314 11.862923 41 42 43 44 45 41 H 0.000000 42 H 6.043211 0.000000 43 H 10.463361 7.604937 0.000000 44 H 5.541763 4.166382 9.360425 0.000000 45 H 11.636930 9.362768 2.295596 10.334154 0.000000 46 H 8.425461 7.825623 4.765774 7.322270 4.294798 47 H 13.175189 11.234723 4.715168 11.495811 2.455000 48 H 10.459446 10.012170 6.316037 8.902884 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833689 0.0627301 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 3103.0273226704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852025702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 0.000003 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 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2437 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3061 377. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003353 -0.000002212 2 9 0.000000362 -0.000002216 -0.000000370 3 9 -0.000000342 0.000001942 0.000000412 4 8 -0.000000193 0.000001608 0.000000624 5 7 0.000000218 -0.000000952 0.000003202 6 7 -0.000000010 -0.000000413 -0.000001628 7 7 -0.000000014 0.000000596 0.000004052 8 7 0.000000266 -0.000000738 0.000005458 9 7 -0.000000272 0.000001871 -0.000000509 10 6 -0.000000072 0.000000218 0.000000177 11 6 0.000000062 -0.000000386 -0.000001746 12 6 0.000000307 -0.000001272 0.000001482 13 6 -0.000000116 0.000000589 0.000000272 14 6 -0.000000264 0.000001167 -0.000002975 15 6 0.000000205 -0.000001089 -0.000001796 16 6 0.000000125 -0.000000645 -0.000000111 17 6 -0.000000430 0.000002418 0.000000540 18 6 0.000000194 -0.000001463 -0.000001730 19 6 -0.000000013 -0.000000200 -0.000000040 20 6 -0.000000471 0.000002813 0.000000630 21 6 0.000000398 -0.000001616 0.000004056 22 6 0.000000490 -0.000003210 -0.000002067 23 6 -0.000000208 0.000001507 0.000000394 24 6 0.000000090 -0.000000771 -0.000001504 25 6 -0.000000076 0.000000616 0.000005326 26 6 0.000000283 -0.000001634 -0.000001893 27 6 -0.000000151 0.000000797 -0.000000813 28 6 0.000000157 -0.000000961 -0.000001840 29 6 -0.000000142 0.000001537 -0.000000472 30 6 -0.000000041 0.000000609 -0.000000982 31 6 -0.000000481 0.000001280 -0.000000638 32 1 0.000000209 -0.000001390 -0.000002111 33 1 0.000000268 -0.000001438 0.000001580 34 1 0.000000440 -0.000002518 0.000001042 35 1 -0.000000393 0.000002105 -0.000002650 36 1 -0.000000339 0.000001703 -0.000002977 37 1 -0.000000211 0.000000680 -0.000004316 38 1 -0.000000246 0.000001716 0.000001890 39 1 -0.000000578 0.000003313 0.000000764 40 1 0.000000207 -0.000001176 -0.000000213 41 1 -0.000000684 0.000004124 0.000000901 42 1 0.000000538 -0.000002790 0.000003599 43 1 0.000000687 -0.000004243 -0.000002240 44 1 -0.000000158 0.000001582 0.000006361 45 1 0.000000441 -0.000002950 -0.000002485 46 1 -0.000000309 0.000001582 -0.000000447 47 1 0.000000236 -0.000001740 -0.000002029 48 1 -0.000000496 0.000002791 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001754 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 0.000000066 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.82D-11 DEPred=-6.18D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.39178645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826017D-03 Quartic linear search produced a step of -0.35042. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 -0.00000 0.00000 0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 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-0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 -0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 0.00000 1.79117 A9 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 -0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 0.00000 -0.00000 0.00000 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0.00000 -0.00223 D100 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13900 D101 -3.13059 -0.00000 -0.00000 0.00000 -0.00000 -3.13059 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 0.00000 -0.00000 0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 -0.00000 0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.768319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702622 2.596026 2 9 0 -3.549739 -0.996935 1.767324 3 9 0 -6.992067 -0.956242 -1.398036 4 8 0 -0.814856 0.235609 -1.266423 5 7 0 -2.118001 2.018920 0.700419 6 7 0 1.555448 -1.053179 0.250006 7 7 0 -1.848176 2.725558 -0.421921 8 7 0 -3.657567 3.572034 0.623996 9 7 0 8.632069 0.992244 -1.669896 10 6 0 -1.513919 -0.222733 -0.135137 11 6 0 -0.878888 -1.581457 0.288210 12 6 0 -1.366040 0.817228 1.003273 13 6 0 -2.998719 -0.432970 -0.467663 14 6 0 -0.818767 -2.562046 -0.887492 15 6 0 0.489169 -1.409250 0.897562 16 6 0 -3.943088 -0.804526 0.487829 17 6 0 -3.470892 -0.248756 -1.767166 18 6 0 2.658564 -0.984791 1.075104 19 6 0 -5.286272 -0.986592 0.208977 20 6 0 -4.810130 -0.420899 -2.100108 21 6 0 -3.202419 2.529627 1.300672 22 6 0 2.416981 -1.301266 2.383377 23 6 0 -5.695602 -0.786905 -1.100035 24 6 0 3.953521 -0.574081 0.498793 25 6 0 -2.798473 3.644445 -0.421781 26 6 0 5.151761 -0.726307 1.207622 27 6 0 3.989673 -0.017030 -0.785376 28 6 0 6.357025 -0.323102 0.655858 29 6 0 5.189578 0.387674 -1.348638 30 6 0 6.378888 0.237058 -0.626874 31 6 0 7.624971 0.654438 -1.203886 32 1 0 -1.530681 -1.998296 1.060821 33 1 0 -0.311723 1.081041 1.105872 34 1 0 -1.733452 0.429163 1.952137 35 1 0 -0.159698 -2.178703 -1.667192 36 1 0 -1.814751 -2.714477 -1.309965 37 1 0 -0.436466 -3.527454 -0.547870 38 1 0 -1.011853 1.182606 -1.366719 39 1 0 -2.757871 0.030853 -2.532847 40 1 0 -5.983273 -1.271829 0.986472 41 1 0 -5.164109 -0.275468 -3.113361 42 1 0 -3.611549 2.120404 2.212953 43 1 0 3.101841 -1.308135 3.218278 44 1 0 -2.866374 4.390509 -1.200269 45 1 0 5.152425 -1.174122 2.195103 46 1 0 3.063255 0.096657 -1.335588 47 1 0 7.280163 -0.445733 1.210622 48 1 0 5.209129 0.820655 -2.342291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754643 4.676621 0.000000 4 O 4.600378 4.266424 6.292517 0.000000 5 N 5.073539 3.504789 6.083718 2.957508 0.000000 6 N 2.560130 5.326195 8.705484 3.094975 4.809874 7 N 5.960931 4.641666 6.400629 2.825027 1.353436 8 N 7.158796 4.711083 5.976017 4.773512 2.188211 9 N 9.348244 12.812797 15.747512 9.485762 11.056061 10 C 3.851189 2.891939 5.669485 1.406618 2.467404 11 C 2.834613 3.108519 6.372227 2.392219 3.829887 12 C 3.662980 2.939984 6.368960 2.406991 1.449562 13 C 5.014518 2.369989 4.133549 2.419561 2.855144 14 C 3.920981 4.117745 6.399132 2.823204 5.019435 15 C 1.745161 4.152020 7.838615 3.014776 4.311444 16 C 5.233941 1.352351 3.588283 3.734316 3.368677 17 C 6.250859 3.613670 3.610466 2.745884 3.614090 18 C 2.534430 6.246786 9.962525 4.363115 5.654931 19 C 6.542095 2.333259 2.343746 4.864580 4.394606 20 C 7.399412 4.108216 2.353794 4.133793 4.587290 21 C 5.942297 3.574219 5.813409 4.189624 1.340555 22 C 1.715644 6.006155 10.146345 5.111536 5.867031 23 C 7.497146 3.587561 1.341007 4.989480 4.890146 24 C 3.981741 7.621476 11.115300 5.148689 6.605126 25 C 7.097830 5.186424 6.301240 4.033400 2.089188 26 C 4.705953 8.723681 12.422354 6.530444 7.787360 27 C 4.968842 8.019927 11.038844 4.835155 6.607296 28 C 6.079920 9.991666 13.521006 7.446019 8.792788 29 C 6.287149 9.380939 12.255652 6.006922 7.762752 30 C 6.759634 10.287495 13.446229 7.222117 8.782589 31 C 8.190716 11.680294 14.706794 8.450444 10.020664 32 H 2.775465 2.361878 6.079358 3.304361 4.075888 33 H 3.335177 3.903876 7.419371 2.568206 2.075247 34 H 3.345018 2.316637 6.387177 3.352672 2.059612 35 H 4.387737 4.968385 6.946086 2.533525 5.201978 36 H 4.787810 3.928083 5.468432 3.115236 5.151568 37 H 3.827760 4.632075 7.092942 3.849694 5.928580 38 H 5.213100 4.584048 6.351268 0.972456 2.489186 39 H 6.457838 4.491645 4.493391 2.328318 3.849138 40 H 6.948557 2.570484 2.608283 5.836133 5.084407 41 H 8.352198 5.191126 2.597541 4.752724 5.393321 42 H 5.821946 3.149637 5.825195 4.845617 2.128084 43 H 2.452566 6.815103 11.105006 6.151114 6.682489 44 H 8.044079 6.188550 6.756345 4.634252 3.130033 45 H 4.439709 8.714473 12.666759 7.041160 8.080141 46 H 4.897777 7.386183 10.110489 3.881215 5.889468 47 H 6.780733 10.858201 14.517653 8.492898 9.729353 48 H 7.108160 9.844305 12.366009 6.147208 8.023762 6 7 8 9 10 6 N 0.000000 7 N 5.129814 0.000000 8 N 6.979111 2.254852 0.000000 9 N 7.612382 10.695671 12.765282 0.000000 10 C 3.202965 2.981005 4.423999 10.333089 0.000000 11 C 2.491290 4.471485 5.864493 10.045716 1.558402 12 C 3.549778 2.430094 3.603318 10.350781 1.548989 13 C 4.651897 3.361866 4.203077 11.779297 1.536036 14 C 3.034383 5.406958 6.926061 10.127362 2.553754 15 C 1.297330 4.929590 6.487176 8.869376 2.546891 16 C 5.509290 4.204496 4.387976 12.884826 2.574380 17 C 5.475415 3.645468 4.511201 12.166808 2.548321 18 C 1.379249 6.026482 7.801388 6.864872 4.410785 19 C 6.842167 5.098881 4.858600 14.183306 3.864265 20 C 6.814939 4.635696 4.969171 13.523120 3.842576 21 C 6.047950 2.199929 1.323503 12.298087 3.533846 22 C 2.314101 6.502044 7.984022 7.766372 4.791464 23 C 7.380464 5.253563 5.111382 14.448955 4.328487 24 C 2.458086 6.737583 8.668022 5.389379 5.515271 25 C 6.440155 1.321899 1.355336 11.800392 4.085010 26 C 3.735953 7.973074 9.819400 4.831778 6.818202 27 C 2.840963 6.460214 8.564344 4.832479 5.545687 28 C 4.873692 8.819369 10.745471 3.509287 7.911226 29 C 4.223579 7.473586 9.607466 3.509909 6.839740 30 C 5.069438 8.597629 10.649750 2.595193 7.921465 31 C 6.470616 9.728388 11.796151 1.159968 9.242887 32 H 3.327891 4.961262 5.978548 10.939910 2.140846 33 H 2.962048 2.720161 4.199038 9.365052 2.164533 34 H 3.988916 3.304957 3.917118 10.994554 2.197698 35 H 2.807878 5.334176 7.110246 9.346127 2.829650 36 H 4.068373 5.512143 6.830549 11.090780 2.771193 37 H 3.275113 6.411626 7.883622 10.194359 3.500348 38 H 3.768762 1.993183 4.083150 9.650564 1.934901 39 H 5.246343 3.541891 4.828569 11.462971 2.713068 40 H 7.577764 5.921292 5.385472 15.026329 4.725859 41 H 7.554437 5.219714 5.571425 13.929294 4.711315 42 H 6.373590 3.227732 2.152703 12.894008 3.924777 43 H 3.356631 7.350129 8.731320 7.731069 5.807644 44 H 7.161671 2.101098 2.150310 11.999289 4.923986 45 H 4.090999 8.429990 10.129675 5.633763 7.125678 46 H 2.471783 5.645181 7.815860 5.650269 4.742743 47 H 5.836449 9.800452 11.667070 3.491821 8.899251 48 H 4.855991 7.557912 9.746140 3.492575 7.152591 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167458 3.088194 1.393861 3.839501 4.492046 17 C 3.566392 3.638964 1.394844 3.627520 4.912190 18 C 3.672707 4.410201 5.889778 4.293175 2.217647 19 C 4.448053 4.387812 2.448925 4.862396 5.831682 20 C 4.744009 4.798509 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032827 5.413417 22 C 3.915481 4.550160 6.181601 4.770558 2.436343 23 C 5.075360 5.073683 2.792551 5.194210 6.529097 24 C 4.940782 5.521592 7.020513 5.352432 3.585841 25 C 5.612392 3.475025 4.082588 6.531206 6.171636 26 C 6.159978 6.701193 8.326041 6.588372 4.722532 27 C 5.225217 5.707794 7.007965 5.441382 4.126025 28 C 7.353710 7.814524 9.423604 7.673773 5.972425 29 C 6.586579 6.977975 8.276339 6.709226 5.510734 30 C 7.537883 7.935861 9.402861 7.727169 6.302620 31 C 8.918587 9.259392 10.704545 9.041161 7.719751 32 H 1.093397 2.820921 2.634700 2.149548 2.110314 33 H 2.842383 1.091653 3.462397 4.183620 2.624189 34 H 2.746184 1.089004 2.863496 4.224627 3.071146 35 H 2.167379 4.190734 3.542103 1.090530 2.755187 36 H 2.171114 4.245628 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018383 1.092479 2.726328 38 H 3.224362 2.424007 2.714043 3.780127 3.754698 39 H 3.753463 3.880687 2.130288 3.631865 4.938105 40 H 5.161220 5.067868 3.424289 5.643450 6.474512 41 H 5.624892 5.706662 3.422490 5.391190 7.023712 42 H 4.987570 2.864246 3.752464 6.271980 5.568178 43 H 4.950374 5.420828 7.181150 5.813847 3.495997 44 H 6.467615 4.458131 4.880592 7.254553 7.021237 45 H 6.338682 6.919271 8.607019 6.861768 4.846117 46 H 4.581841 5.060449 6.146652 4.726477 3.725672 47 H 8.289199 8.740417 10.415000 8.629805 6.866146 48 H 7.053625 7.377375 8.512026 7.063614 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630173 6.796358 0.000000 19 C 1.383853 2.783011 7.991908 0.000000 20 C 2.756147 1.390698 8.135191 2.424581 0.000000 21 C 3.510823 4.147664 6.837627 4.230607 4.780758 22 C 6.655099 7.280237 1.367515 8.010440 8.550311 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769319 1.475714 9.253536 9.142173 25 C 4.683041 4.173634 7.310933 5.294668 4.836380 26 C 9.123623 9.133869 2.510061 10.488926 10.501125 27 C 8.072787 7.528455 2.483908 9.379336 8.906635 28 C 10.312726 10.122476 3.780505 11.670745 11.502619 29 C 9.391460 8.693903 3.763538 10.679803 10.060450 30 C 10.434109 9.927459 4.269714 11.758908 11.304753 31 C 11.781785 11.146803 5.704916 13.091576 12.513645 32 H 2.751930 3.850042 4.310124 3.981664 4.820212 33 H 4.138133 4.472478 3.618178 5.461287 5.724491 34 H 2.923811 4.160707 4.696622 4.203034 5.158414 35 H 4.565798 3.833887 4.109528 5.587745 4.990371 36 H 3.377838 3.005265 5.356390 4.164640 3.854493 37 H 4.558882 4.630798 4.321850 5.527152 5.584717 38 H 3.997521 2.873331 4.912440 5.045681 4.187600 39 H 3.350683 1.082981 6.586852 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901718 3.399786 1.083112 42 H 3.411918 4.634011 7.088812 4.058823 5.147555 43 H 7.572318 8.317317 2.212293 8.917383 9.574534 44 H 5.567528 4.712705 8.037170 6.062598 5.266645 45 H 9.261735 9.535065 2.740362 10.627617 10.875140 46 H 7.295602 6.557488 2.672965 8.560006 7.927329 47 H 11.252223 11.157563 4.654904 12.617888 12.535419 48 H 9.716680 8.764541 4.630725 10.951190 10.098795 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793615 8.843797 0.000000 24 C 7.841142 2.537993 9.783002 0.000000 25 C 2.091132 7.715564 5.337626 8.014539 0.000000 26 C 8.966722 3.031831 11.090277 1.400496 9.217627 27 C 7.909693 3.763458 9.720919 1.400251 7.721238 28 C 9.996841 4.411924 12.188687 2.421671 10.036228 29 C 9.057175 4.946488 10.951191 2.421943 8.676092 30 C 10.038563 5.208143 12.127065 2.794186 9.791644 31 C 11.270383 6.619395 13.398729 4.229412 10.871983 32 H 4.832632 4.221261 4.845961 5.693920 5.970422 33 H 3.239209 3.840994 6.110761 4.615223 3.884416 34 H 2.644659 4.517350 5.147155 5.954861 4.136157 35 H 6.343086 4.880194 5.736288 4.917812 6.513312 36 H 6.020106 5.791848 4.338273 6.412945 6.495573 37 H 6.910560 4.657283 5.956006 5.393505 7.551895 38 H 3.705134 5.655948 5.087986 5.587578 3.185211 39 H 4.597539 7.261054 3.369265 7.389152 4.185248 40 H 4.720481 8.515662 2.161347 9.973192 6.024607 41 H 5.585738 9.420155 2.144185 9.811626 5.310984 42 H 1.080328 6.933978 4.875615 8.211509 3.150495 43 H 7.625571 1.079879 9.813996 2.942753 8.520081 44 H 3.135364 8.552933 5.900864 8.604936 1.080400 45 H 9.182657 2.744861 11.344054 2.162149 9.658335 46 H 7.219964 4.025240 8.806460 2.146489 6.912430 47 H 10.897037 5.075217 13.184310 3.404368 10.998781 48 H 9.324479 5.884776 11.092368 3.404938 8.705391 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804009 6.148834 8.073795 7.527298 8.390852 33 H 5.755564 4.825411 6.829812 6.063802 6.962686 34 H 7.021081 6.359813 8.228126 7.669758 8.514591 35 H 6.211732 4.761062 7.162925 5.941593 7.047785 36 H 7.669639 6.422052 8.738481 7.660644 8.735782 37 H 6.492800 5.654219 7.607125 6.900857 7.786324 38 H 6.947036 5.176132 7.788346 6.252199 7.487622 39 H 8.782180 6.970316 9.663046 8.043110 9.335717 40 H 11.150583 10.206548 12.381129 11.534266 12.557972 41 H 11.193361 9.448705 12.122121 10.523918 11.818887 42 H 9.268768 8.446134 10.381124 9.651275 10.555588 43 H 2.929750 4.299354 4.258229 5.300107 5.283167 44 H 9.811739 8.161122 10.523042 8.996836 10.151591 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276962 3.312130 0.000000 34 H 9.878832 2.593861 1.778320 0.000000 35 H 8.297133 3.058463 4.282397 4.730455 0.000000 36 H 10.023433 2.492837 4.743555 4.531047 1.775913 37 H 9.105238 2.474574 4.897821 4.856647 1.774434 38 H 8.654491 4.034882 2.571809 3.478963 3.480639 39 H 10.486106 4.305566 4.508527 4.617702 3.518806 40 H 13.917345 4.512080 6.141395 4.678340 6.463620 41 H 12.964235 5.796010 6.571734 6.158342 5.545974 42 H 11.835676 4.756166 3.632458 2.540781 6.741893 43 H 6.623136 5.156666 4.671493 5.291633 5.938295 44 H 11.136721 6.907491 4.774631 5.187816 7.120298 45 H 4.583693 6.828598 6.010748 7.074239 6.644183 46 H 4.597578 5.588904 4.280212 5.824783 3.959123 47 H 2.675653 8.947841 7.744595 9.086283 8.163121 48 H 2.675797 8.059324 6.514403 8.172810 6.186778 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149882 4.689415 2.394780 0.000000 40 H 4.973071 6.181353 6.023021 4.948314 0.000000 41 H 4.518761 6.285521 4.734762 2.494155 4.297952 42 H 6.246240 7.042840 4.522381 5.255246 4.317011 43 H 6.830495 5.623954 6.644431 8.318928 9.355297 44 H 7.183228 8.308081 3.709122 4.560059 6.823414 45 H 7.949826 6.655657 7.499271 9.293990 11.201523 46 H 5.630104 5.099287 4.217435 5.943338 9.439512 47 H 9.706597 8.493272 8.834687 10.723937 13.291028 48 H 7.930811 7.348384 6.307406 8.008320 11.862927 41 42 43 44 45 41 H 0.000000 42 H 6.043200 0.000000 43 H 10.463364 7.604944 0.000000 44 H 5.541737 4.166382 9.360432 0.000000 45 H 11.636934 9.362769 2.295592 10.334156 0.000000 46 H 8.425466 7.825644 4.765777 7.322292 4.294798 47 H 13.175194 11.234728 4.715166 11.495818 2.454999 48 H 10.459451 10.012191 6.316039 8.902910 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833693 0.0627301 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 3103.0271919102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850718117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 2425. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3339 2794. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000532 -0.000003398 -0.000002230 2 9 0.000000354 -0.000002174 -0.000000328 3 9 -0.000000303 0.000001942 0.000000417 4 8 -0.000000330 0.000001526 0.000000589 5 7 0.000000177 -0.000000818 0.000003203 6 7 -0.000000020 -0.000000400 -0.000001544 7 7 -0.000000015 0.000000563 0.000003990 8 7 0.000000315 -0.000000741 0.000005562 9 7 -0.000000359 0.000001895 -0.000000498 10 6 0.000000030 0.000000143 0.000000141 11 6 0.000000024 -0.000000382 -0.000001711 12 6 0.000000242 -0.000001290 0.000001461 13 6 -0.000000111 0.000000637 0.000000217 14 6 -0.000000251 0.000001129 -0.000003004 15 6 0.000000176 -0.000001188 -0.000001862 16 6 0.000000102 -0.000000540 -0.000000110 17 6 -0.000000388 0.000002323 0.000000565 18 6 0.000000228 -0.000001482 -0.000001727 19 6 0.000000009 -0.000000121 0.000000009 20 6 -0.000000430 0.000002749 0.000000617 21 6 0.000000297 -0.000001628 0.000004016 22 6 0.000000489 -0.000003139 -0.000002057 23 6 -0.000000278 0.000001514 0.000000376 24 6 0.000000130 -0.000000781 -0.000001476 25 6 -0.000000011 0.000000576 0.000005397 26 6 0.000000265 -0.000001715 -0.000001941 27 6 -0.000000155 0.000000886 -0.000000805 28 6 0.000000142 -0.000001065 -0.000001728 29 6 -0.000000269 0.000001611 -0.000000487 30 6 -0.000000146 0.000000609 -0.000000962 31 6 -0.000000211 0.000001323 -0.000000716 32 1 0.000000214 -0.000001370 -0.000002107 33 1 0.000000280 -0.000001447 0.000001585 34 1 0.000000430 -0.000002489 0.000001039 35 1 -0.000000412 0.000002101 -0.000002634 36 1 -0.000000343 0.000001694 -0.000002972 37 1 -0.000000206 0.000000675 -0.000004317 38 1 -0.000000266 0.000001796 0.000001825 39 1 -0.000000514 0.000003249 0.000000739 40 1 0.000000192 -0.000001119 -0.000000199 41 1 -0.000000675 0.000004060 0.000000882 42 1 0.000000553 -0.000002771 0.000003617 43 1 0.000000682 -0.000004226 -0.000002244 44 1 -0.000000128 0.000001594 0.000006387 45 1 0.000000465 -0.000003018 -0.000002541 46 1 -0.000000293 0.000001635 -0.000000415 47 1 0.000000271 -0.000001804 -0.000002063 48 1 -0.000000486 0.000002875 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001755 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 0.000000057 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= -3.23D-11 DEPred=-1.77D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.02915979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 -0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.26778 -0.00000 0.00000 -0.00000 -0.00000 2.26778 A6 1.95235 0.00000 0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A8 1.79117 0.00000 0.00000 0.00000 0.00000 1.79117 A9 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87556 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 0.00000 0.00000 0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A21 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A22 1.89685 -0.00000 0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 -0.00000 0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 -0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 -0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 0.00000 0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 0.00000 -0.00000 -0.00000 2.20562 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11172 -0.00000 0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 -0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A55 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 -0.00000 0.00000 0.00000 0.00000 2.21411 A57 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11094 A59 2.25117 -0.00000 0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 -0.00000 0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D5 -2.84255 -0.00000 0.00000 -0.00001 -0.00001 -2.84256 D6 -0.75684 0.00000 0.00000 -0.00001 -0.00001 -0.75685 D7 1.35651 0.00000 0.00000 -0.00001 -0.00001 1.35650 D8 3.03735 0.00000 0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D10 -1.02818 -0.00000 0.00000 -0.00000 -0.00000 -1.02818 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-0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000029 0.000004 NO Predicted change in Energy=-2.820651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762551 -1.702640 2.596024 2 9 0 -3.549746 -0.996885 1.767337 3 9 0 -6.992071 -0.956239 -1.398027 4 8 0 -0.814858 0.235589 -1.266436 5 7 0 -2.117984 2.018919 0.700407 6 7 0 1.555442 -1.053187 0.250006 7 7 0 -1.848164 2.725552 -0.421938 8 7 0 -3.657533 3.572050 0.623999 9 7 0 8.632053 0.992291 -1.669879 10 6 0 -1.513918 -0.222743 -0.135144 11 6 0 -0.878892 -1.581467 0.288208 12 6 0 -1.366027 0.817224 1.003260 13 6 0 -2.998721 -0.432975 -0.467664 14 6 0 -0.818775 -2.562062 -0.887490 15 6 0 0.489165 -1.409262 0.897561 16 6 0 -3.943092 -0.804500 0.487837 17 6 0 -3.470890 -0.248789 -1.767172 18 6 0 2.658558 -0.984800 1.075103 19 6 0 -5.286278 -0.986562 0.208988 20 6 0 -4.810129 -0.420931 -2.100111 21 6 0 -3.202389 2.529640 1.300671 22 6 0 2.416978 -1.301281 2.383375 23 6 0 -5.695606 -0.786905 -1.100030 24 6 0 3.953514 -0.574081 0.498794 25 6 0 -2.798449 3.644451 -0.421788 26 6 0 5.151758 -0.726338 1.207609 27 6 0 3.989659 -0.016989 -0.785357 28 6 0 6.357020 -0.323121 0.655849 29 6 0 5.189562 0.387726 -1.348615 30 6 0 6.378876 0.237081 -0.626864 31 6 0 7.624958 0.654473 -1.203872 32 1 0 -1.530687 -1.998301 1.060821 33 1 0 -0.311708 1.081032 1.105852 34 1 0 -1.733436 0.429165 1.952127 35 1 0 -0.159702 -2.178724 -1.667189 36 1 0 -1.814758 -2.714489 -1.309964 37 1 0 -0.436479 -3.527471 -0.547863 38 1 0 -1.011858 1.182585 -1.366741 39 1 0 -2.757866 0.030795 -2.532859 40 1 0 -5.983282 -1.271775 0.986490 41 1 0 -5.164106 -0.275524 -3.113367 42 1 0 -3.611513 2.120423 2.212957 43 1 0 3.101839 -1.308151 3.218275 44 1 0 -2.866350 4.390514 -1.200275 45 1 0 5.152426 -1.174186 2.195075 46 1 0 3.063237 0.096720 -1.335558 47 1 0 7.280162 -0.445776 1.210602 48 1 0 5.209108 0.820740 -2.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447553 0.000000 3 F 8.754640 4.676620 0.000000 4 O 4.600386 4.266425 6.292513 0.000000 5 N 5.073544 3.504762 6.083725 2.957511 0.000000 6 N 2.560131 5.326201 8.705480 3.094974 4.809860 7 N 5.960940 4.641642 6.400634 2.825034 1.353436 8 N 7.158797 4.711051 5.976047 4.773522 2.188210 9 N 9.348243 12.812787 15.747505 9.485753 11.056017 10 C 3.851193 2.891942 5.669484 1.406618 2.467405 11 C 2.834613 3.108540 6.372225 2.392219 3.829887 12 C 3.662985 2.939972 6.368965 2.406991 1.449562 13 C 5.014519 2.369990 4.133549 2.419560 2.855148 14 C 3.920978 4.117777 6.399133 2.823201 5.019437 15 C 1.745161 4.152032 7.838612 3.014780 4.311441 16 C 5.233946 1.352351 3.588283 3.734315 3.368665 17 C 6.250855 3.613671 3.610466 2.745881 3.614111 18 C 2.534430 6.246790 9.962521 4.363116 5.654917 19 C 6.542098 2.333259 2.343746 4.864578 4.394598 20 C 7.399407 4.108216 2.353794 4.133790 4.587310 21 C 5.942296 3.574187 5.813434 4.189631 1.340555 22 C 1.715645 6.006160 10.146342 5.111542 5.867026 23 C 7.497144 3.587561 1.341006 4.989477 4.890153 24 C 3.981741 7.621475 11.115296 5.148687 6.605103 25 C 7.097837 5.186397 6.301258 4.033411 2.089188 26 C 4.705954 8.723685 12.422350 6.530445 7.787351 27 C 4.968841 8.019917 11.038838 4.835144 6.607247 28 C 6.079920 9.991666 13.521001 7.446018 8.792771 29 C 6.287148 9.380928 12.255646 6.006909 7.762699 30 C 6.759632 10.287488 13.446223 7.222110 8.782552 31 C 8.190715 11.680286 14.706788 8.450436 10.020624 32 H 2.775465 2.361906 6.079354 3.304361 4.075889 33 H 3.335187 3.903868 7.419375 2.568207 2.075247 34 H 3.345019 2.316624 6.387184 3.352672 2.059612 35 H 4.387733 4.968412 6.946091 2.533523 5.201979 36 H 4.787808 3.928120 5.468433 3.115229 5.151571 37 H 3.827754 4.632110 7.092940 3.849693 5.928581 38 H 5.213114 4.584038 6.351259 0.972456 2.489190 39 H 6.457830 4.491646 4.493392 2.328314 3.849167 40 H 6.948562 2.570483 2.608282 5.836131 5.084392 41 H 8.352190 5.191126 2.597541 4.752720 5.393348 42 H 5.821940 3.149603 5.825224 4.845622 2.128084 43 H 2.452567 6.815108 11.105003 6.151120 6.682485 44 H 8.044087 6.188523 6.756364 4.634264 3.130033 45 H 4.439710 8.714482 12.666755 7.041165 8.080149 46 H 4.897774 7.386168 10.110482 3.881196 5.889401 47 H 6.780734 10.858204 14.517649 8.492899 9.729345 48 H 7.108158 9.844289 12.366001 6.147191 8.023696 6 7 8 9 10 6 N 0.000000 7 N 5.129806 0.000000 8 N 6.979097 2.254852 0.000000 9 N 7.612382 10.695630 12.765225 0.000000 10 C 3.202959 2.981009 4.424007 10.333075 0.000000 11 C 2.491290 4.471489 5.864498 10.045717 1.558402 12 C 3.549763 2.430094 3.603318 10.350746 1.548989 13 C 4.651893 3.361869 4.203092 11.779287 1.536036 14 C 3.034387 5.406962 6.926072 10.127374 2.553754 15 C 1.297330 4.929592 6.487173 8.869376 2.546890 16 C 5.509292 4.204484 4.387969 12.884816 2.574381 17 C 5.475407 3.645490 4.511246 12.166799 2.548320 18 C 1.379249 6.026474 7.801371 6.864871 4.410781 19 C 6.842167 5.098871 4.858600 14.183298 3.864266 20 C 6.814932 4.635716 4.969221 13.523112 3.842575 21 C 6.047934 2.199929 1.323503 12.298034 3.533852 22 C 2.314101 6.502046 7.984012 7.766370 4.791464 23 C 7.380460 5.253568 5.111409 14.448947 4.328487 24 C 2.458086 6.737566 8.667994 5.389378 5.515263 25 C 6.440146 1.321899 1.355336 11.800342 4.085018 26 C 3.735950 7.973072 9.819386 4.831778 6.818198 27 C 2.840967 6.460169 8.564288 4.832479 5.545671 28 C 4.873690 8.819358 10.745447 3.509287 7.911220 29 C 4.223582 7.473536 9.607404 3.509909 6.839723 30 C 5.069438 8.597597 10.649703 2.595194 7.921453 31 C 6.470617 9.728351 11.796099 1.159968 9.242874 32 H 3.327891 4.961266 5.978553 10.939911 2.140846 33 H 2.962029 2.720163 4.199035 9.365011 2.164534 34 H 3.988898 3.304957 3.917116 10.994518 2.197697 35 H 2.807880 5.334181 7.110258 9.346138 2.829651 36 H 4.068376 5.512146 6.830564 11.090790 2.771192 37 H 3.275122 6.411630 7.883631 10.194383 3.500348 38 H 3.768763 1.993191 4.083159 9.650551 1.934900 39 H 5.246330 3.541929 4.828627 11.462961 2.713065 40 H 7.577767 5.921275 5.385457 15.026321 4.725860 41 H 7.554427 5.219744 5.571490 13.929287 4.711314 42 H 6.373571 3.227732 2.152702 12.893952 3.924782 43 H 3.356631 7.350131 8.731307 7.731064 5.807645 44 H 7.161665 2.101098 2.150310 11.999239 4.923994 45 H 4.090994 8.430004 10.129680 5.633764 7.125679 46 H 2.471789 5.645114 7.815787 5.650268 4.742720 47 H 5.836447 9.800451 11.667056 3.491822 8.899248 48 H 4.855995 7.557844 9.746060 3.492574 7.152571 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528300 0.000000 14 C 1.532138 3.910754 3.075944 0.000000 15 C 1.507497 2.900026 3.870701 2.495207 0.000000 16 C 3.167468 3.088190 1.393862 3.839519 4.492051 17 C 3.566381 3.638973 1.394844 3.627505 4.912183 18 C 3.672706 4.410186 5.889775 4.293177 2.217647 19 C 4.448060 4.387810 2.448925 4.862412 5.831685 20 C 4.744000 4.798518 2.438489 4.688902 6.168091 21 C 4.829588 2.528447 3.456237 6.032834 5.413411 22 C 3.915481 4.550156 6.181600 4.770558 2.436343 23 C 5.075358 5.073688 2.792551 5.194212 6.529095 24 C 4.940782 5.521570 7.020507 5.352437 3.585841 25 C 5.612398 3.475025 4.082598 6.531216 6.171637 26 C 6.159975 6.701184 8.326038 6.588367 4.722530 27 C 5.225220 5.707752 7.007954 5.441402 4.126026 28 C 7.353708 7.814508 9.423600 7.673772 5.972424 29 C 6.586581 6.977932 8.276327 6.709246 5.510735 30 C 7.537883 7.935830 9.402853 7.727179 6.302620 31 C 8.918587 9.259359 10.704536 9.041173 7.719751 32 H 1.093397 2.820924 2.634698 2.149549 2.110314 33 H 2.842383 1.091654 3.462398 4.183618 2.624185 34 H 2.746182 1.089004 2.863497 4.224626 3.071137 35 H 2.167379 4.190731 3.542108 1.090530 2.755185 36 H 2.171114 4.245629 2.704911 1.092567 3.447441 37 H 2.163717 4.705998 4.018385 1.092479 2.726330 38 H 3.224364 2.424011 2.714037 3.780124 3.754704 39 H 3.753445 3.880699 2.130287 3.631835 4.938092 40 H 5.161231 5.067864 3.424289 5.643472 6.474518 41 H 5.624879 5.706674 3.422490 5.391168 7.023702 42 H 4.987571 2.864245 3.752477 6.271987 5.568169 43 H 4.950375 5.420824 7.181149 5.813846 3.495998 44 H 6.467622 4.458132 4.880603 7.254565 7.021240 45 H 6.338677 6.919275 8.607018 6.861752 4.846113 46 H 4.581846 5.060393 6.146637 4.726510 3.725675 47 H 8.289196 8.740409 10.414997 8.629799 6.866144 48 H 7.053629 7.377322 8.512012 7.063643 6.143873 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796351 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756148 1.390698 8.135184 2.424581 0.000000 21 C 3.510816 4.147700 6.837607 4.230607 4.780796 22 C 6.655100 7.280232 1.367515 8.010441 8.550307 23 C 2.364938 2.384115 8.634954 1.385980 1.384979 24 C 7.899975 7.769311 1.475714 9.253533 9.142166 25 C 4.683032 4.173673 7.310922 5.294662 4.836420 26 C 9.123623 9.133863 2.510061 10.488925 10.501118 27 C 8.072777 7.528445 2.483908 9.379328 8.906627 28 C 10.312724 10.122469 3.780504 11.670742 11.502613 29 C 9.391450 8.693893 3.763538 10.679794 10.060442 30 C 10.434102 9.927450 4.269713 11.758902 11.304746 31 C 11.781777 11.146795 5.704916 13.091569 12.513637 32 H 2.751940 3.850030 4.310124 3.981670 4.820200 33 H 4.138130 4.472485 3.618161 5.461286 5.724498 34 H 2.923809 4.160715 4.696604 4.203035 5.158424 35 H 4.565816 3.833878 4.109528 5.587761 4.990364 36 H 3.377862 3.005244 5.356392 4.164660 3.854476 37 H 4.558901 4.630780 4.321857 5.527168 5.584700 38 H 3.997512 2.873328 4.912445 5.045670 4.187596 39 H 3.350683 1.082981 6.586841 3.865955 2.145486 40 H 2.151598 3.865393 8.647058 1.082437 3.409887 41 H 3.839188 2.163316 8.901710 3.399786 1.083112 42 H 3.411914 4.634044 7.088788 4.058828 5.147594 43 H 7.572319 8.317313 2.212292 8.917383 9.574530 44 H 5.567519 4.712746 8.037162 6.062592 5.266687 45 H 9.261738 9.535059 2.740361 10.627619 10.875133 46 H 7.295589 6.557476 2.672965 8.559995 7.927319 47 H 11.252223 11.157557 4.654903 12.617888 12.535413 48 H 9.716666 8.764530 4.630725 10.951178 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886617 0.000000 23 C 4.793638 8.843795 0.000000 24 C 7.841112 2.537993 9.782997 0.000000 25 C 2.091132 7.715561 5.337644 8.014517 0.000000 26 C 8.966707 3.031833 11.090274 1.400496 9.217620 27 C 7.909639 3.763455 9.720912 1.400251 7.721187 28 C 9.996817 4.411924 12.188683 2.421671 10.036212 29 C 9.057116 4.946485 10.951183 2.421943 8.676035 30 C 10.038519 5.208141 12.127058 2.794186 9.791605 31 C 11.270334 6.619393 13.398722 4.229411 10.871938 32 H 4.832635 4.221261 4.845958 5.693921 5.970427 33 H 3.239206 3.840991 6.110765 4.615197 3.884415 34 H 2.644657 4.517340 5.147162 5.954837 4.136156 35 H 6.343093 4.880191 5.736293 4.917815 6.513323 36 H 6.020118 5.791848 4.338275 6.412949 6.495585 37 H 6.910566 4.657284 5.956005 5.393518 7.551904 38 H 3.705141 5.655960 5.087978 5.587577 3.185221 39 H 4.597584 7.261047 3.369265 7.389142 4.185305 40 H 4.720469 8.515664 2.161347 9.973191 6.024590 41 H 5.585787 9.420149 2.144185 9.811618 5.311039 42 H 1.080328 6.933960 4.875642 8.211476 3.150494 43 H 7.625558 1.079879 9.813994 2.942751 8.520077 44 H 3.135364 8.552932 5.900882 8.604917 1.080400 45 H 9.182659 2.744865 11.344051 2.162148 9.658346 46 H 7.219894 4.025236 8.806452 2.146489 6.912361 47 H 10.897022 5.075218 13.184306 3.404368 10.998775 48 H 9.324405 5.884772 11.092359 3.404938 8.705315 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804007 6.148836 8.073794 7.527300 8.390853 33 H 5.755554 4.825358 6.829794 6.063749 6.962649 34 H 7.021068 6.359771 8.228108 7.669714 8.514559 35 H 6.211723 4.761084 7.162921 5.941614 7.047793 36 H 7.669633 6.422069 8.738479 7.660661 8.735790 37 H 6.492798 5.654253 7.607129 6.900891 7.786344 38 H 6.947044 5.176114 7.788349 6.252178 7.487613 39 H 8.782170 6.970304 9.663036 8.043099 9.335707 40 H 11.150584 10.206541 12.381128 11.534258 12.557966 41 H 11.193352 9.448698 12.122113 10.523910 11.818879 42 H 9.268748 8.446078 10.381095 9.651215 10.555541 43 H 2.929753 4.299348 4.258229 5.300101 5.283163 44 H 9.811735 8.161072 10.523028 8.996779 10.151552 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871818 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276922 3.312133 0.000000 34 H 9.878797 2.593863 1.778320 0.000000 35 H 8.297144 3.058463 4.282391 4.730452 0.000000 36 H 10.023442 2.492839 4.743554 4.531050 1.775913 37 H 9.105260 2.474574 4.897819 4.856646 1.774434 38 H 8.654479 4.034883 2.571816 3.478966 3.480637 39 H 10.486096 4.305547 4.508537 4.617711 3.518781 40 H 13.917338 4.512092 6.141392 4.678338 6.463641 41 H 12.964229 5.795994 6.571744 6.158354 5.545959 42 H 11.835624 4.756169 3.632454 2.540779 6.741899 43 H 6.623132 5.156667 4.671491 5.291624 5.938292 44 H 11.136676 6.907497 4.774630 5.187815 7.120312 45 H 4.583694 6.828594 6.010755 7.074239 6.644162 46 H 4.597578 5.588908 4.280141 5.824729 3.959162 47 H 2.675653 8.947839 7.744586 9.086272 8.163110 48 H 2.675797 8.059327 6.514339 8.172758 6.186810 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979329 4.815209 0.000000 39 H 3.149843 4.689382 2.394785 0.000000 40 H 4.973099 6.181377 6.023009 4.948314 0.000000 41 H 4.518733 6.285494 4.734760 2.494156 4.297952 42 H 6.246253 7.042845 4.522387 5.255286 4.317003 43 H 6.830495 5.623955 6.644444 8.318922 9.355299 44 H 7.183241 8.308092 3.709133 4.560121 6.823396 45 H 7.949811 6.655638 7.499287 9.293980 11.201527 46 H 5.630132 5.099337 4.217401 5.943325 9.439502 47 H 9.706590 8.493267 8.834696 10.723928 13.291029 48 H 7.930836 7.348431 6.307375 8.008310 11.862915 41 42 43 44 45 41 H 0.000000 42 H 6.043248 0.000000 43 H 10.463358 7.604924 0.000000 44 H 5.541798 4.166382 9.360430 0.000000 45 H 11.636924 9.362766 2.295603 10.334170 0.000000 46 H 8.425458 7.825575 4.765768 7.322224 4.294798 47 H 13.175186 11.234708 4.715170 11.495814 2.455001 48 H 10.459445 10.012117 6.316031 8.902832 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833684 0.0627303 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0273799214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852598372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 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 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3448 3027. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000003454 -0.000002264 2 9 0.000000400 -0.000002183 -0.000000482 3 9 -0.000000490 0.000001950 0.000000373 4 8 -0.000000158 0.000001879 0.000000520 5 7 0.000000271 -0.000000777 0.000003206 6 7 0.000000011 -0.000000305 -0.000001654 7 7 0.000000072 0.000000539 0.000004103 8 7 0.000000139 -0.000000463 0.000005557 9 7 -0.000000205 0.000001864 -0.000000524 10 6 -0.000000224 0.000000226 0.000000307 11 6 0.000000029 -0.000000276 -0.000001790 12 6 0.000000173 -0.000001380 0.000001387 13 6 -0.000000132 0.000000574 0.000000500 14 6 -0.000000266 0.000001176 -0.000002870 15 6 0.000000180 -0.000001239 -0.000001742 16 6 0.000000258 -0.000000611 -0.000000127 17 6 -0.000000423 0.000002290 0.000000445 18 6 0.000000356 -0.000001538 -0.000001698 19 6 -0.000000155 -0.000000204 -0.000000152 20 6 -0.000000506 0.000002842 0.000000599 21 6 0.000000432 -0.000001866 0.000003998 22 6 0.000000411 -0.000003078 -0.000002105 23 6 -0.000000031 0.000001470 0.000000521 24 6 0.000000018 -0.000000793 -0.000001561 25 6 0.000000011 0.000000377 0.000005222 26 6 0.000000182 -0.000001684 -0.000001940 27 6 -0.000000191 0.000000752 -0.000000573 28 6 0.000000237 -0.000000946 -0.000001887 29 6 -0.000000093 0.000001611 -0.000000556 30 6 -0.000000053 0.000000526 -0.000000882 31 6 -0.000000501 0.000001358 -0.000000668 32 1 0.000000174 -0.000001400 -0.000002124 33 1 0.000000229 -0.000001435 0.000001475 34 1 0.000000508 -0.000002494 0.000001092 35 1 -0.000000418 0.000002101 -0.000002643 36 1 -0.000000366 0.000001694 -0.000002975 37 1 -0.000000194 0.000000671 -0.000004294 38 1 -0.000000122 0.000001684 0.000001891 39 1 -0.000000624 0.000003327 0.000000794 40 1 0.000000228 -0.000001154 -0.000000205 41 1 -0.000000669 0.000004115 0.000000914 42 1 0.000000536 -0.000002789 0.000003645 43 1 0.000000638 -0.000004248 -0.000002225 44 1 -0.000000179 0.000001589 0.000006348 45 1 0.000000465 -0.000002950 -0.000002520 46 1 -0.000000312 0.000001614 -0.000000451 47 1 0.000000223 -0.000001766 -0.000002059 48 1 -0.000000489 0.000002803 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000078 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.18D-11 DEPred=-2.82D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-8.94361856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 -0.00000 0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 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 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.729924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702634 2.596024 2 9 0 -3.549736 -0.996925 1.767328 3 9 0 -6.992071 -0.956239 -1.398024 4 8 0 -0.814856 0.235602 -1.266428 5 7 0 -2.117993 2.018920 0.700411 6 7 0 1.555446 -1.053180 0.250006 7 7 0 -1.848169 2.725553 -0.421932 8 7 0 -3.657556 3.572037 0.623985 9 7 0 8.632064 0.992263 -1.669887 10 6 0 -1.513918 -0.222736 -0.135141 11 6 0 -0.878889 -1.581460 0.288209 12 6 0 -1.366035 0.817228 1.003267 13 6 0 -2.998720 -0.432972 -0.467662 14 6 0 -0.818770 -2.562052 -0.887491 15 6 0 0.489168 -1.409254 0.897562 16 6 0 -3.943087 -0.804521 0.487833 17 6 0 -3.470895 -0.248762 -1.767166 18 6 0 2.658562 -0.984795 1.075105 19 6 0 -5.286272 -0.986586 0.208985 20 6 0 -4.810134 -0.420905 -2.100104 21 6 0 -3.202409 2.529632 1.300663 22 6 0 2.416980 -1.301275 2.383377 23 6 0 -5.695605 -0.786905 -1.100027 24 6 0 3.953519 -0.574081 0.498795 25 6 0 -2.798464 3.644442 -0.421795 26 6 0 5.151761 -0.726323 1.207616 27 6 0 3.989667 -0.017009 -0.785365 28 6 0 6.357024 -0.323114 0.655854 29 6 0 5.189572 0.387700 -1.348625 30 6 0 6.378884 0.237068 -0.626868 31 6 0 7.624966 0.654453 -1.203878 32 1 0 -1.530683 -1.998297 1.060821 33 1 0 -0.311717 1.081038 1.105862 34 1 0 -1.733445 0.429166 1.952133 35 1 0 -0.159700 -2.178712 -1.667191 36 1 0 -1.814754 -2.714482 -1.309963 37 1 0 -0.436471 -3.527460 -0.547866 38 1 0 -1.011849 1.182600 -1.366725 39 1 0 -2.757876 0.030842 -2.532849 40 1 0 -5.983273 -1.271818 0.986483 41 1 0 -5.164115 -0.275477 -3.113356 42 1 0 -3.611538 2.120413 2.212947 43 1 0 3.101840 -1.308146 3.218277 44 1 0 -2.866365 4.390503 -1.200285 45 1 0 5.152427 -1.174155 2.195090 46 1 0 3.063247 0.096691 -1.335571 47 1 0 7.280164 -0.445758 1.210612 48 1 0 5.209121 0.820698 -2.342271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.754641 4.676621 0.000000 4 O 4.600383 4.266424 6.292518 0.000000 5 N 5.073546 3.504786 6.083718 2.957507 0.000000 6 N 2.560131 5.326192 8.705484 3.094974 4.809867 7 N 5.960938 4.641664 6.400631 2.825025 1.353436 8 N 7.158803 4.711080 5.976019 4.773511 2.188211 9 N 9.348244 12.812790 15.747513 9.485759 11.056043 10 C 3.851192 2.891939 5.669485 1.406618 2.467403 11 C 2.834613 3.108521 6.372227 2.392219 3.829886 12 C 3.662986 2.939982 6.368961 2.406990 1.449562 13 C 5.014519 2.369989 4.133550 2.419562 2.855144 14 C 3.920977 4.117750 6.399134 2.823204 5.019434 15 C 1.745161 4.152019 7.838614 3.014778 4.311443 16 C 5.233941 1.352351 3.588283 3.734316 3.368676 17 C 6.250861 3.613670 3.610466 2.745886 3.614092 18 C 2.534430 6.246783 9.962525 4.363116 5.654926 19 C 6.542093 2.333259 2.343746 4.864581 4.394606 20 C 7.399412 4.108215 2.353794 4.133795 4.587292 21 C 5.942303 3.574216 5.813411 4.189623 1.340555 22 C 1.715644 6.006151 10.146344 5.111540 5.867031 23 C 7.497145 3.587561 1.341007 4.989481 4.890147 24 C 3.981741 7.621470 11.115300 5.148689 6.605117 25 C 7.097838 5.186421 6.301240 4.033398 2.089188 26 C 4.705954 8.723678 12.422354 6.530446 7.787358 27 C 4.968841 8.019918 11.038844 4.835151 6.607273 28 C 6.079921 9.991662 13.521006 7.446019 8.792783 29 C 6.287149 9.380930 12.255653 6.006916 7.762727 30 C 6.759633 10.287488 13.446230 7.222114 8.782573 31 C 8.190716 11.680287 14.706794 8.450441 10.020646 32 H 2.775464 2.361880 6.079356 3.304361 4.075889 33 H 3.335187 3.903875 7.419371 2.568204 2.075246 34 H 3.345023 2.316636 6.387178 3.352672 2.059613 35 H 4.387734 4.968389 6.946091 2.533525 5.201977 36 H 4.787807 3.928090 5.468435 3.115235 5.151568 37 H 3.827754 4.632078 7.092943 3.849694 5.928579 38 H 5.213105 4.584048 6.351273 0.972456 2.489184 39 H 6.457841 4.491645 4.493391 2.328320 3.849139 40 H 6.948554 2.570483 2.608283 5.836134 5.084406 41 H 8.352198 5.191126 2.597541 4.752725 5.393323 42 H 5.821951 3.149634 5.825195 4.845616 2.128084 43 H 2.452566 6.815099 11.105004 6.151118 6.682491 44 H 8.044087 6.188547 6.756345 4.634249 3.130033 45 H 4.439710 8.714473 12.666759 7.041164 8.080149 46 H 4.897775 7.386172 10.110489 3.881207 5.889435 47 H 6.780733 10.858198 14.517654 8.492899 9.729353 48 H 7.108159 9.844295 12.366009 6.147200 8.023730 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979103 2.254852 0.000000 9 N 7.612382 10.695652 12.765259 0.000000 10 C 3.202963 2.981004 4.423998 10.333084 0.000000 11 C 2.491290 4.471484 5.864492 10.045717 1.558402 12 C 3.549771 2.430093 3.603318 10.350767 1.548988 13 C 4.651896 3.361866 4.203077 11.779295 1.536036 14 C 3.034386 5.406957 6.926061 10.127368 2.553754 15 C 1.297330 4.929589 6.487174 8.869376 2.546891 16 C 5.509288 4.204495 4.387976 12.884821 2.574380 17 C 5.475415 3.645469 4.511203 12.166809 2.548321 18 C 1.379249 6.026478 7.801383 6.864872 4.410784 19 C 6.842165 5.098881 4.858600 14.183304 3.864265 20 C 6.814939 4.635698 4.969173 13.523122 3.842576 21 C 6.047942 2.199929 1.323503 12.298066 3.533846 22 C 2.314101 6.502046 7.984023 7.766372 4.791465 23 C 7.380463 5.253564 5.111383 14.448955 4.328487 24 C 2.458086 6.737575 8.668012 5.389379 5.515268 25 C 6.440147 1.321899 1.355336 11.800371 4.085009 26 C 3.735952 7.973074 9.819399 4.831777 6.818202 27 C 2.840964 6.460191 8.564318 4.832480 5.545680 28 C 4.873691 8.819365 10.745466 3.509287 7.911225 29 C 4.223580 7.473561 9.607438 3.509909 6.839733 30 C 5.069438 8.597614 10.649731 2.595193 7.921461 31 C 6.470616 9.728370 11.796130 1.159968 9.242882 32 H 3.327891 4.961262 5.978549 10.939911 2.140846 33 H 2.962039 2.720160 4.199038 9.365036 2.164533 34 H 3.988908 3.304958 3.917119 10.994539 2.197698 35 H 2.807881 5.334174 7.110246 9.346134 2.829651 36 H 4.068376 5.512141 6.830549 11.090786 2.771192 37 H 3.275118 6.411625 7.883621 10.194369 3.500348 38 H 3.768758 1.993181 4.083149 9.650554 1.934901 39 H 5.246345 3.541893 4.828570 11.462974 2.713068 40 H 7.577762 5.921292 5.385471 15.026325 4.725859 41 H 7.554438 5.219717 5.571428 13.929298 4.711315 42 H 6.373582 3.227732 2.152703 12.893988 3.924777 43 H 3.356631 7.350132 8.731321 7.731068 5.807646 44 H 7.161665 2.101098 2.150310 11.999268 4.923984 45 H 4.090997 8.429999 10.129685 5.633763 7.125681 46 H 2.471786 5.645145 7.815823 5.650269 4.742733 47 H 5.836448 9.800453 11.667070 3.491821 8.899251 48 H 4.855992 7.557877 9.746101 3.492575 7.152582 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528298 0.000000 14 C 1.532137 3.910753 3.075942 0.000000 15 C 1.507497 2.900030 3.870701 2.495207 0.000000 16 C 3.167459 3.088194 1.393861 3.839503 4.492045 17 C 3.566391 3.638965 1.394844 3.627521 4.912190 18 C 3.672707 4.410196 5.889778 4.293176 2.217647 19 C 4.448053 4.387812 2.448925 4.862399 5.831681 20 C 4.744008 4.798510 2.438489 4.688915 6.168098 21 C 4.829585 2.528447 3.456224 6.032827 5.413415 22 C 3.915481 4.550160 6.181601 4.770557 2.436343 23 C 5.075359 5.073684 2.792551 5.194212 6.529097 24 C 4.940782 5.521583 7.020511 5.352435 3.585841 25 C 5.612390 3.475025 4.082586 6.531204 6.171635 26 C 6.159977 6.701192 8.326041 6.588370 4.722531 27 C 5.225219 5.707775 7.007961 5.441392 4.126025 28 C 7.353709 7.814519 9.423604 7.673773 5.972425 29 C 6.586580 6.977955 8.276335 6.709237 5.510734 30 C 7.537883 7.935848 9.402859 7.727175 6.302620 31 C 8.918587 9.259378 10.704542 9.041167 7.719751 32 H 1.093397 2.820922 2.634699 2.149548 2.110313 33 H 2.842383 1.091653 3.462397 4.183619 2.624188 34 H 2.746183 1.089004 2.863496 4.224627 3.071143 35 H 2.167379 4.190733 3.542105 1.090530 2.755186 36 H 2.171114 4.245628 2.704909 1.092567 3.447440 37 H 2.163717 4.705997 4.018384 1.092479 2.726328 38 H 3.224362 2.424006 2.714046 3.780128 3.754698 39 H 3.753462 3.880688 2.130288 3.631864 4.938106 40 H 5.161220 5.067867 3.424289 5.643453 6.474511 41 H 5.624891 5.706663 3.422490 5.391190 7.023712 42 H 4.987570 2.864246 3.752464 6.271981 5.568176 43 H 4.950374 5.420829 7.181150 5.813845 3.495997 44 H 6.467613 4.458131 4.880590 7.254551 7.021236 45 H 6.338680 6.919277 8.607020 6.861761 4.846115 46 H 4.581844 5.060422 6.146646 4.726495 3.725673 47 H 8.289198 8.740416 10.415000 8.629802 6.866145 48 H 7.053627 7.377350 8.512021 7.063629 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796359 0.000000 19 C 1.383854 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135192 2.424581 0.000000 21 C 3.510822 4.147666 6.837621 4.230607 4.780759 22 C 6.655097 7.280238 1.367515 8.010438 8.550312 23 C 2.364938 2.384115 8.634957 1.385979 1.384979 24 C 7.899975 7.769320 1.475714 9.253534 9.142174 25 C 4.683039 4.173634 7.310929 5.294667 4.836381 26 C 9.123621 9.133871 2.510061 10.488925 10.501126 27 C 8.072782 7.528455 2.483908 9.379332 8.906636 28 C 10.312724 10.122478 3.780505 11.670743 11.502621 29 C 9.391455 8.693903 3.763538 10.679800 10.060451 30 C 10.434105 9.927460 4.269714 11.758905 11.304754 31 C 11.781781 11.146804 5.704916 13.091573 12.513646 32 H 2.751929 3.850040 4.310123 3.981663 4.820209 33 H 4.138133 4.472478 3.618173 5.461287 5.724491 34 H 2.923812 4.160709 4.696615 4.203035 5.158416 35 H 4.565802 3.833890 4.109529 5.587749 4.990374 36 H 3.377843 3.005264 5.356391 4.164645 3.854493 37 H 4.558884 4.630797 4.321853 5.527154 5.584716 38 H 3.997523 2.873336 4.912438 5.045684 4.187606 39 H 3.350683 1.082981 6.586854 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901720 3.399786 1.083112 42 H 3.411918 4.634012 7.088805 4.058823 5.147556 43 H 7.572316 8.317318 2.212293 8.917381 9.574534 44 H 5.567526 4.712705 8.037167 6.062597 5.266645 45 H 9.261735 9.535067 2.740362 10.627617 10.875141 46 H 7.295595 6.557487 2.672964 8.560001 7.927329 47 H 11.252222 11.157564 4.654904 12.617887 12.535420 48 H 9.716673 8.764540 4.630725 10.951185 10.098796 21 22 23 24 25 21 C 0.000000 22 C 6.886629 0.000000 23 C 4.793616 8.843796 0.000000 24 C 7.841131 2.537993 9.783002 0.000000 25 C 2.091132 7.715566 5.337627 8.014530 0.000000 26 C 8.966720 3.031832 11.090277 1.400496 9.217627 27 C 7.909669 3.763456 9.720919 1.400251 7.721213 28 C 9.996835 4.411925 12.188687 2.421671 10.036224 29 C 9.057149 4.946487 10.951190 2.421943 8.676064 30 C 10.038546 5.208143 12.127064 2.794186 9.791627 31 C 11.270363 6.619395 13.398729 4.229411 10.871963 32 H 4.832633 4.221260 4.845959 5.693920 5.970421 33 H 3.239209 3.840996 6.110762 4.615213 3.884415 34 H 2.644660 4.517347 5.147157 5.954851 4.136158 35 H 6.343086 4.880193 5.736292 4.917815 6.513310 36 H 6.020107 5.791847 4.338275 6.412947 6.495571 37 H 6.910560 4.657281 5.956007 5.393511 7.551893 38 H 3.705133 5.655950 5.087991 5.587573 3.185208 39 H 4.597540 7.261057 3.369265 7.389155 4.185248 40 H 4.720480 8.515658 2.161347 9.973189 6.024605 41 H 5.585740 9.420156 2.144185 9.811628 5.310986 42 H 1.080328 6.933977 4.875616 8.211498 3.150495 43 H 7.625572 1.079879 9.813995 2.942752 8.520084 44 H 3.135364 8.552935 5.900864 8.604928 1.080400 45 H 9.182665 2.744864 11.344054 2.162148 9.658345 46 H 7.219930 4.025238 8.806459 2.146489 6.912394 47 H 10.897036 5.075218 13.184310 3.404368 10.998783 48 H 9.324444 5.884774 11.092367 3.404938 8.705353 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755563 4.825386 6.829807 6.063778 6.962671 34 H 7.021077 6.359794 8.228120 7.669738 8.514577 35 H 6.211729 4.761075 7.162924 5.941605 7.047790 36 H 7.669636 6.422062 8.738481 7.660653 8.735787 37 H 6.492798 5.654235 7.607126 6.900873 7.786333 38 H 6.947036 5.176119 7.788343 6.252184 7.487613 39 H 8.782183 6.970318 9.663049 8.043112 9.335720 40 H 11.150580 10.206543 12.381126 11.534261 12.557968 41 H 11.193363 9.448708 12.122123 10.523921 11.818890 42 H 9.268765 8.446110 10.381117 9.651250 10.555571 43 H 2.929753 4.299351 4.258230 5.300105 5.283166 44 H 9.811740 8.161097 10.523039 8.996808 10.151574 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276945 3.312131 0.000000 34 H 9.878817 2.593863 1.778320 0.000000 35 H 8.297139 3.058462 4.282395 4.730455 0.000000 36 H 10.023438 2.492837 4.743554 4.531049 1.775913 37 H 9.105247 2.474573 4.897820 4.856647 1.774434 38 H 8.654481 4.034882 2.571806 3.478962 3.480640 39 H 10.486108 4.305563 4.508527 4.617703 3.518808 40 H 13.917341 4.512079 6.141394 4.678339 6.463624 41 H 12.964239 5.796007 6.571735 6.158344 5.545977 42 H 11.835656 4.756168 3.632458 2.540783 6.741894 43 H 6.623136 5.156665 4.671496 5.291631 5.938294 44 H 11.136701 6.907490 4.774630 5.187816 7.120296 45 H 4.583693 6.828597 6.010756 7.074242 6.644174 46 H 4.597578 5.588906 4.280178 5.824757 3.959144 47 H 2.675653 8.947840 7.744594 9.086280 8.163116 48 H 2.675796 8.059325 6.514372 8.172785 6.186795 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979338 4.815211 0.000000 39 H 3.149878 4.689413 2.394786 0.000000 40 H 4.973076 6.181355 6.023023 4.948314 0.000000 41 H 4.518760 6.285519 4.734768 2.494155 4.297952 42 H 6.246242 7.042841 4.522381 5.255247 4.317010 43 H 6.830494 5.623952 6.644433 8.318931 9.355293 44 H 7.183225 8.308079 3.709120 4.560059 6.823412 45 H 7.949819 6.655647 7.499274 9.293993 11.201521 46 H 5.630120 5.099312 4.217414 5.943339 9.439506 47 H 9.706593 8.493268 8.834687 10.723940 13.291026 48 H 7.930825 7.348407 6.307386 8.008322 11.862921 41 42 43 44 45 41 H 0.000000 42 H 6.043202 0.000000 43 H 10.463365 7.604943 0.000000 44 H 5.541738 4.166382 9.360436 0.000000 45 H 11.636935 9.362776 2.295599 10.334167 0.000000 46 H 8.425469 7.825611 4.765773 7.322256 4.294797 47 H 13.175196 11.234727 4.715169 11.495821 2.455000 48 H 10.459455 10.012157 6.316035 8.902870 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833692 0.0627302 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 3103.0274764157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853563115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= 0.000001 -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 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000432 -0.000003251 -0.000002251 2 9 0.000000344 -0.000002239 -0.000000300 3 9 -0.000000197 0.000001915 0.000000445 4 8 -0.000000425 0.000001297 0.000000580 5 7 0.000000129 -0.000000911 0.000003536 6 7 0.000000014 -0.000000473 -0.000001483 7 7 -0.000000116 0.000000503 0.000003680 8 7 0.000000481 -0.000001082 0.000005371 9 7 -0.000000361 0.000001950 -0.000000510 10 6 0.000000183 0.000000115 -0.000000013 11 6 0.000000031 -0.000000414 -0.000001619 12 6 0.000000330 -0.000001291 0.000001489 13 6 -0.000000036 0.000000682 -0.000000003 14 6 -0.000000236 0.000001110 -0.000003074 15 6 0.000000142 -0.000001241 -0.000001858 16 6 0.000000013 -0.000000477 -0.000000004 17 6 -0.000000356 0.000002313 0.000000624 18 6 0.000000161 -0.000001341 -0.000001721 19 6 0.000000120 -0.000000132 0.000000127 20 6 -0.000000387 0.000002740 0.000000631 21 6 0.000000164 -0.000001299 0.000003963 22 6 0.000000584 -0.000003295 -0.000002115 23 6 -0.000000445 0.000001587 0.000000230 24 6 0.000000138 -0.000000772 -0.000001445 25 6 -0.000000156 0.000000970 0.000005736 26 6 0.000000330 -0.000001739 -0.000001955 27 6 -0.000000123 0.000000979 -0.000000942 28 6 0.000000083 -0.000001095 -0.000001611 29 6 -0.000000373 0.000001547 -0.000000472 30 6 -0.000000074 0.000000698 -0.000001069 31 6 -0.000000249 0.000001211 -0.000000657 32 1 0.000000210 -0.000001318 -0.000002102 33 1 0.000000347 -0.000001457 0.000001644 34 1 0.000000385 -0.000002441 0.000001014 35 1 -0.000000409 0.000002110 -0.000002648 36 1 -0.000000347 0.000001695 -0.000002977 37 1 -0.000000212 0.000000680 -0.000004322 38 1 -0.000000395 0.000001763 0.000001831 39 1 -0.000000427 0.000003255 0.000000738 40 1 0.000000164 -0.000001122 -0.000000195 41 1 -0.000000683 0.000004050 0.000000874 42 1 0.000000613 -0.000002763 0.000003605 43 1 0.000000722 -0.000004242 -0.000002230 44 1 -0.000000079 0.000001534 0.000006398 45 1 0.000000451 -0.000003022 -0.000002508 46 1 -0.000000256 0.000001623 -0.000000402 47 1 0.000000264 -0.000001799 -0.000002051 48 1 -0.000000493 0.000002889 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000105 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= 2.41D-11 DEPred=-1.73D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.05087397D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 0.00000 0.00000 2.55557 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65812 -0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92717 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 -0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R40 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 -0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000035 0.000004 NO Predicted change in Energy=-4.584681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762550 -1.702652 2.596022 2 9 0 -3.549746 -0.996862 1.767343 3 9 0 -6.992074 -0.956238 -1.398016 4 8 0 -0.814861 0.235575 -1.266447 5 7 0 -2.117974 2.018919 0.700396 6 7 0 1.555439 -1.053191 0.250005 7 7 0 -1.848162 2.725546 -0.421955 8 7 0 -3.657513 3.572060 0.623999 9 7 0 8.632046 0.992319 -1.669864 10 6 0 -1.513917 -0.222748 -0.135150 11 6 0 -0.878895 -1.581473 0.288207 12 6 0 -1.366018 0.817224 1.003249 13 6 0 -2.998721 -0.432977 -0.467664 14 6 0 -0.818779 -2.562071 -0.887488 15 6 0 0.489163 -1.409269 0.897560 16 6 0 -3.943093 -0.804488 0.487842 17 6 0 -3.470892 -0.248804 -1.767173 18 6 0 2.658556 -0.984806 1.075103 19 6 0 -5.286280 -0.986548 0.208997 20 6 0 -4.810132 -0.420945 -2.100109 21 6 0 -3.202369 2.529650 1.300670 22 6 0 2.416977 -1.301294 2.383373 23 6 0 -5.695608 -0.786904 -1.100023 24 6 0 3.953510 -0.574082 0.498796 25 6 0 -2.798441 3.644452 -0.421797 26 6 0 5.151757 -0.726358 1.207603 27 6 0 3.989652 -0.016964 -0.785345 28 6 0 6.357018 -0.323134 0.655846 29 6 0 5.189554 0.387758 -1.348599 30 6 0 6.378871 0.237094 -0.626856 31 6 0 7.624951 0.654494 -1.203860 32 1 0 -1.530691 -1.998303 1.060821 33 1 0 -0.311698 1.081028 1.105835 34 1 0 -1.733424 0.429169 1.952120 35 1 0 -0.159704 -2.178738 -1.667188 36 1 0 -1.814762 -2.714496 -1.309964 37 1 0 -0.436487 -3.527480 -0.547858 38 1 0 -1.011863 1.182570 -1.366758 39 1 0 -2.757867 0.030769 -2.532864 40 1 0 -5.983284 -1.271750 0.986503 41 1 0 -5.164110 -0.275548 -3.113367 42 1 0 -3.611485 2.120440 2.212963 43 1 0 3.101838 -1.308164 3.218273 44 1 0 -2.866346 4.390512 -1.200287 45 1 0 5.152427 -1.174227 2.195059 46 1 0 3.063228 0.096760 -1.335539 47 1 0 7.280162 -0.445804 1.210592 48 1 0 5.209098 0.820792 -2.342230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447554 0.000000 3 F 8.754637 4.676620 0.000000 4 O 4.600392 4.266425 6.292511 0.000000 5 N 5.073549 3.504752 6.083728 2.957514 0.000000 6 N 2.560130 5.326200 8.705479 3.094974 4.809852 7 N 5.960951 4.641630 6.400629 2.825037 1.353436 8 N 7.158800 4.711040 5.976063 4.773530 2.188210 9 N 9.348242 12.812779 15.747505 9.485750 11.055992 10 C 3.851196 2.891943 5.669484 1.406618 2.467406 11 C 2.834613 3.108547 6.372224 2.392219 3.829888 12 C 3.662990 2.939968 6.368967 2.406992 1.449562 13 C 5.014519 2.369990 4.133549 2.419559 2.855149 14 C 3.920975 4.117790 6.399134 2.823198 5.019438 15 C 1.745161 4.152034 7.838611 3.014783 4.311440 16 C 5.233946 1.352351 3.588283 3.734314 3.368660 17 C 6.250854 3.613671 3.610466 2.745879 3.614119 18 C 2.534430 6.246788 9.962520 4.363119 5.654910 19 C 6.542096 2.333259 2.343746 4.864577 4.394595 20 C 7.399405 4.108216 2.353794 4.133788 4.587317 21 C 5.942297 3.574177 5.813449 4.189638 1.340555 22 C 1.715645 6.006160 10.146340 5.111548 5.867027 23 C 7.497142 3.587561 1.341006 4.989475 4.890156 24 C 3.981740 7.621471 11.115294 5.148688 6.605091 25 C 7.097844 5.186385 6.301262 4.033418 2.089188 26 C 4.705954 8.723683 12.422348 6.530449 7.787348 27 C 4.968840 8.019909 11.038836 4.835140 6.607219 28 C 6.079920 9.991662 13.521000 7.446020 8.792763 29 C 6.287147 9.380919 12.255645 6.006904 7.762669 30 C 6.759632 10.287481 13.446223 7.222108 8.782532 31 C 8.190714 11.680278 14.706787 8.450434 10.020601 32 H 2.775464 2.361915 6.079350 3.304361 4.075890 33 H 3.335197 3.903867 7.419377 2.568206 2.075247 34 H 3.345019 2.316621 6.387188 3.352672 2.059611 35 H 4.387729 4.968423 6.946096 2.533521 5.201980 36 H 4.787806 3.928136 5.468435 3.115223 5.151573 37 H 3.827749 4.632123 7.092939 3.849691 5.928582 38 H 5.213124 4.584034 6.351252 0.972456 2.489195 39 H 6.457828 4.491646 4.493392 2.328311 3.849179 40 H 6.948561 2.570483 2.608282 5.836130 5.084387 41 H 8.352187 5.191126 2.597541 4.752718 5.393358 42 H 5.821936 3.149596 5.825247 4.845628 2.128084 43 H 2.452567 6.815106 11.105001 6.151127 6.682487 44 H 8.044096 6.188511 6.756365 4.634271 3.130033 45 H 4.439710 8.714483 12.666753 7.041171 8.080157 46 H 4.897772 7.386157 10.110480 3.881187 5.889362 47 H 6.780734 10.858202 14.517648 8.492902 9.729343 48 H 7.108157 9.844278 12.366001 6.147183 8.023656 6 7 8 9 10 6 N 0.000000 7 N 5.129804 0.000000 8 N 6.979090 2.254852 0.000000 9 N 7.612382 10.695612 12.765193 0.000000 10 C 3.202956 2.981009 4.424012 10.333068 0.000000 11 C 2.491290 4.471490 5.864502 10.045717 1.558402 12 C 3.549753 2.430095 3.603318 10.350724 1.548989 13 C 4.651891 3.361866 4.203101 11.779283 1.536036 14 C 3.034390 5.406962 6.926079 10.127383 2.553754 15 C 1.297330 4.929595 6.487172 8.869376 2.546890 16 C 5.509290 4.204475 4.387969 12.884810 2.574381 17 C 5.475405 3.645493 4.511268 12.166797 2.548319 18 C 1.379249 6.026475 7.801363 6.864871 4.410779 19 C 6.842167 5.098862 4.858603 14.183294 3.864266 20 C 6.814930 4.635717 4.969244 13.523112 3.842574 21 C 6.047924 2.199929 1.323503 12.298001 3.533857 22 C 2.314101 6.502055 7.984009 7.766369 4.791466 23 C 7.380459 5.253563 5.111424 14.448946 4.328487 24 C 2.458086 6.737561 8.667979 5.389378 5.515259 25 C 6.440143 1.321899 1.355336 11.800318 4.085021 26 C 3.735949 7.973078 9.819381 4.831778 6.818197 27 C 2.840969 6.460146 8.564256 4.832479 5.545662 28 C 4.873689 8.819359 10.745436 3.509287 7.911218 29 C 4.223583 7.473511 9.607368 3.509908 6.839715 30 C 5.069439 8.597584 10.649678 2.595193 7.921447 31 C 6.470617 9.728336 11.796070 1.159968 9.242868 32 H 3.327891 4.961266 5.978556 10.939912 2.140846 33 H 2.962016 2.720166 4.199034 9.364985 2.164533 34 H 3.988886 3.304957 3.917115 10.994493 2.197698 35 H 2.807882 5.334182 7.110266 9.346147 2.829652 36 H 4.068378 5.512144 6.830573 11.090798 2.771192 37 H 3.275128 6.411631 7.883637 10.194399 3.500348 38 H 3.768765 1.993195 4.083167 9.650546 1.934900 39 H 5.246327 3.541938 4.828653 11.462961 2.713064 40 H 7.577767 5.921263 5.385454 15.026316 4.725860 41 H 7.554425 5.219748 5.571519 13.929289 4.711313 42 H 6.373558 3.227732 2.152702 12.893915 3.924787 43 H 3.356631 7.350141 8.731305 7.731061 5.807647 44 H 7.161664 2.101098 2.150310 11.999218 4.923997 45 H 4.090991 8.430020 10.129685 5.633765 7.125681 46 H 2.471794 5.645078 7.815745 5.650268 4.742708 47 H 5.836445 9.800458 11.667050 3.491822 8.899247 48 H 4.855998 7.557808 9.746014 3.492573 7.152559 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528301 0.000000 14 C 1.532138 3.910753 3.075946 0.000000 15 C 1.507497 2.900024 3.870700 2.495207 0.000000 16 C 3.167471 3.088189 1.393862 3.839527 4.492051 17 C 3.566377 3.638976 1.394844 3.627500 4.912180 18 C 3.672706 4.410178 5.889773 4.293179 2.217647 19 C 4.448061 4.387810 2.448925 4.862419 5.831685 20 C 4.743996 4.798522 2.438489 4.688898 6.168089 21 C 4.829591 2.528447 3.456246 6.032840 5.413408 22 C 3.915481 4.550155 6.181599 4.770556 2.436343 23 C 5.075357 5.073690 2.792551 5.194213 6.529094 24 C 4.940782 5.521557 7.020504 5.352441 3.585841 25 C 5.612401 3.475026 4.082602 6.531221 6.171639 26 C 6.159973 6.701179 8.326037 6.588365 4.722529 27 C 5.225222 5.707726 7.007949 5.441416 4.126028 28 C 7.353707 7.814499 9.423598 7.673772 5.972423 29 C 6.586583 6.977905 8.276322 6.709260 5.510736 30 C 7.537883 7.935811 9.402849 7.727186 6.302620 31 C 8.918588 9.259338 10.704532 9.041181 7.719751 32 H 1.093397 2.820926 2.634696 2.149549 2.110313 33 H 2.842383 1.091654 3.462399 4.183616 2.624184 34 H 2.746181 1.089004 2.863499 4.224626 3.071131 35 H 2.167379 4.190730 3.542112 1.090530 2.755184 36 H 2.171115 4.245629 2.704913 1.092567 3.447441 37 H 2.163717 4.705997 4.018386 1.092479 2.726330 38 H 3.224364 2.424013 2.714032 3.780121 3.754709 39 H 3.753439 3.880702 2.130287 3.631823 4.938089 40 H 5.161234 5.067863 3.424289 5.643482 6.474519 41 H 5.624874 5.706678 3.422489 5.391161 7.023699 42 H 4.987574 2.864245 3.752489 6.271994 5.568163 43 H 4.950375 5.420825 7.181149 5.813845 3.495998 44 H 6.467626 4.458132 4.880605 7.254570 7.021244 45 H 6.338673 6.919279 8.607018 6.861742 4.846110 46 H 4.581850 5.060358 6.146630 4.726532 3.725677 47 H 8.289194 8.740404 10.414996 8.629795 6.866143 48 H 7.053632 7.377289 8.512005 7.063663 6.143875 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630170 6.796349 0.000000 19 C 1.383853 2.783011 7.991905 0.000000 20 C 2.756148 1.390698 8.135183 2.424581 0.000000 21 C 3.510818 4.147719 6.837596 4.230613 4.780817 22 C 6.655099 7.280231 1.367515 8.010439 8.550305 23 C 2.364938 2.384115 8.634952 1.385980 1.384979 24 C 7.899972 7.769310 1.475714 9.253531 9.142165 25 C 4.683027 4.173687 7.310920 5.294658 4.836433 26 C 9.123621 9.133862 2.510061 10.488924 10.501117 27 C 8.072772 7.528443 2.483908 9.379324 8.906626 28 C 10.312721 10.122468 3.780504 11.670740 11.502612 29 C 9.391443 8.693891 3.763538 10.679790 10.060441 30 C 10.434097 9.927449 4.269713 11.758898 11.304745 31 C 11.781771 11.146794 5.704915 13.091565 12.513637 32 H 2.751942 3.850023 4.310124 3.981670 4.820194 33 H 4.138130 4.472486 3.618152 5.461286 5.724500 34 H 2.923809 4.160719 4.696591 4.203037 5.158429 35 H 4.565824 3.833877 4.109528 5.587769 4.990364 36 H 3.377873 3.005236 5.356393 4.164670 3.854470 37 H 4.558908 4.630773 4.321861 5.527174 5.584694 38 H 3.997506 2.873324 4.912451 5.045663 4.187590 39 H 3.350683 1.082981 6.586839 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839188 2.163316 8.901709 3.399786 1.083112 42 H 3.411922 4.634066 7.088772 4.058841 5.147619 43 H 7.572318 8.317313 2.212292 8.917381 9.574529 44 H 5.567513 4.712758 8.037163 6.062585 5.266698 45 H 9.261738 9.535058 2.740361 10.627618 10.875131 46 H 7.295581 6.557473 2.672965 8.559990 7.927318 47 H 11.252221 11.157556 4.654903 12.617886 12.535412 48 H 9.716658 8.764528 4.630725 10.951173 10.098787 21 22 23 24 25 21 C 0.000000 22 C 6.886612 0.000000 23 C 4.793652 8.843793 0.000000 24 C 7.841095 2.537992 9.782996 0.000000 25 C 2.091132 7.715566 5.337648 8.014510 0.000000 26 C 8.966698 3.031833 11.090272 1.400496 9.217622 27 C 7.909606 3.763454 9.720910 1.400251 7.721162 28 C 9.996802 4.411924 12.188682 2.421671 10.036208 29 C 9.057080 4.946483 10.951182 2.421943 8.676006 30 C 10.038492 5.208140 12.127057 2.794185 9.791588 31 C 11.270304 6.619392 13.398721 4.229411 10.871917 32 H 4.832638 4.221261 4.845954 5.693921 5.970429 33 H 3.239204 3.840993 6.110766 4.615181 3.884416 34 H 2.644656 4.517334 5.147166 5.954820 4.136156 35 H 6.343099 4.880188 5.736298 4.917818 6.513330 36 H 6.020127 5.791847 4.338277 6.412952 6.495589 37 H 6.910570 4.657282 5.956005 5.393526 7.551908 38 H 3.705148 5.655971 5.087971 5.587580 3.185228 39 H 4.597605 7.261046 3.369265 7.389140 4.185326 40 H 4.720470 8.515662 2.161347 9.973189 6.024581 41 H 5.585811 9.420147 2.144185 9.811617 5.311058 42 H 1.080327 6.933949 4.875663 8.211454 3.150494 43 H 7.625552 1.079879 9.813992 2.942750 8.520082 44 H 3.135364 8.552939 5.900883 8.604912 1.080400 45 H 9.182660 2.744867 11.344049 2.162148 9.658359 46 H 7.219852 4.025234 8.806449 2.146490 6.912323 47 H 10.897013 5.075219 13.184305 3.404368 10.998778 48 H 9.324360 5.884770 11.092357 3.404938 8.705274 26 27 28 29 30 26 C 0.000000 27 C 2.413621 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399317 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804006 6.148838 8.073794 7.527302 8.390853 33 H 5.755549 4.825325 6.829783 6.063716 6.962626 34 H 7.021059 6.359744 8.228094 7.669686 8.514537 35 H 6.211718 4.761099 7.162919 5.941629 7.047800 36 H 7.669630 6.422081 8.738479 7.660673 8.735796 37 H 6.492796 5.654275 7.607131 6.900914 7.786357 38 H 6.947053 5.176106 7.788355 6.252169 7.487611 39 H 8.782169 6.970302 9.663035 8.043098 9.335707 40 H 11.150582 10.206536 12.381125 11.534253 12.557962 41 H 11.193351 9.448698 12.122112 10.523912 11.818880 42 H 9.268733 8.446042 10.381075 9.651176 10.555509 43 H 2.929754 4.299344 4.258229 5.300097 5.283160 44 H 9.811741 8.161049 10.523029 8.996753 10.151539 45 H 1.084278 3.402074 2.131801 3.872814 3.385144 46 H 3.392204 1.083471 3.871819 2.146185 3.393437 47 H 2.146818 3.872354 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408042 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797545 0.000000 33 H 8.276897 3.312137 0.000000 34 H 9.878773 2.593865 1.778320 0.000000 35 H 8.297152 3.058463 4.282387 4.730451 0.000000 36 H 10.023450 2.492840 4.743552 4.531052 1.775913 37 H 9.105275 2.474573 4.897818 4.856646 1.774434 38 H 8.654476 4.034882 2.571820 3.478968 3.480635 39 H 10.486096 4.305539 4.508538 4.617715 3.518773 40 H 13.917334 4.512094 6.141392 4.678339 6.463652 41 H 12.964230 5.795987 6.571747 6.158359 5.545957 42 H 11.835589 4.756172 3.632451 2.540777 6.741906 43 H 6.623129 5.156667 4.671495 5.291619 5.938289 44 H 11.136658 6.907499 4.774632 5.187815 7.120319 45 H 4.583694 6.828591 6.010761 7.074238 6.644150 46 H 4.597578 5.588910 4.280096 5.824695 3.959188 47 H 2.675652 8.947838 7.744581 9.086262 8.163105 48 H 2.675797 8.059330 6.514297 8.172724 6.186832 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979321 4.815207 0.000000 39 H 3.149827 4.689370 2.394782 0.000000 40 H 4.973113 6.181387 6.023002 4.948314 0.000000 41 H 4.518723 6.285484 4.734755 2.494156 4.297952 42 H 6.246265 7.042850 4.522393 5.255308 4.317011 43 H 6.830494 5.623953 6.644456 8.318922 9.355296 44 H 7.183244 8.308097 3.709139 4.560142 6.823384 45 H 7.949801 6.655626 7.499300 9.293978 11.201526 46 H 5.630151 5.099369 4.217383 5.943323 9.439496 47 H 9.706586 8.493265 8.834705 10.723927 13.291027 48 H 7.930854 7.348461 6.307359 8.008309 11.862909 41 42 43 44 45 41 H 0.000000 42 H 6.043276 0.000000 43 H 10.463357 7.604911 0.000000 44 H 5.541815 4.166382 9.360438 0.000000 45 H 11.636921 9.362761 2.295609 10.334187 0.000000 46 H 8.425459 7.825532 4.765764 7.322189 4.294798 47 H 13.175185 11.234693 4.715171 11.495821 2.455001 48 H 10.459448 10.012070 6.316026 8.902793 4.956844 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478388 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833680 0.0627304 0.0596715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0274647198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9853446471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.chk" B after Tr= -0.000001 0.000005 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3339 2794. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000003620 -0.000002243 2 9 0.000000423 -0.000002167 -0.000000547 3 9 -0.000000538 0.000001970 0.000000358 4 8 -0.000000076 0.000002098 0.000000541 5 7 0.000000322 -0.000000792 0.000002896 6 7 0.000000033 -0.000000265 -0.000001734 7 7 0.000000250 0.000000672 0.000004257 8 7 0.000000031 -0.000000255 0.000005668 9 7 -0.000000176 0.000001838 -0.000000526 10 6 -0.000000323 0.000000242 0.000000408 11 6 0.000000044 -0.000000284 -0.000001796 12 6 0.000000117 -0.000001360 0.000001330 13 6 -0.000000178 0.000000576 0.000000655 14 6 -0.000000268 0.000001161 -0.000002833 15 6 0.000000176 -0.000001160 -0.000001726 16 6 0.000000252 -0.000000645 -0.000000125 17 6 -0.000000507 0.000002308 0.000000332 18 6 0.000000403 -0.000001653 -0.000001677 19 6 -0.000000200 -0.000000193 -0.000000235 20 6 -0.000000524 0.000002841 0.000000605 21 6 0.000000442 -0.000002008 0.000004127 22 6 0.000000347 -0.000002933 -0.000002067 23 6 0.000000082 0.000001423 0.000000615 24 6 -0.000000015 -0.000000800 -0.000001573 25 6 0.000000085 -0.000000011 0.000005019 26 6 0.000000138 -0.000001679 -0.000001911 27 6 -0.000000212 0.000000692 -0.000000502 28 6 0.000000280 -0.000000925 -0.000001929 29 6 -0.000000041 0.000001644 -0.000000571 30 6 -0.000000064 0.000000493 -0.000000848 31 6 -0.000000519 0.000001404 -0.000000684 32 1 0.000000145 -0.000001415 -0.000002121 33 1 0.000000183 -0.000001409 0.000001442 34 1 0.000000534 -0.000002551 0.000001101 35 1 -0.000000423 0.000002100 -0.000002635 36 1 -0.000000367 0.000001694 -0.000002966 37 1 -0.000000193 0.000000678 -0.000004289 38 1 -0.000000039 0.000001737 0.000001890 39 1 -0.000000689 0.000003312 0.000000795 40 1 0.000000245 -0.000001156 -0.000000213 41 1 -0.000000670 0.000004130 0.000000922 42 1 0.000000494 -0.000002812 0.000003688 43 1 0.000000599 -0.000004240 -0.000002238 44 1 -0.000000194 0.000001622 0.000006332 45 1 0.000000475 -0.000002936 -0.000002545 46 1 -0.000000329 0.000001611 -0.000000465 47 1 0.000000226 -0.000001766 -0.000002056 48 1 -0.000000490 0.000002786 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000946 RMS 0.000000139 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= 6.41D-11 DEPred=-4.58D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.65105023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826002D-03 Quartic linear search produced a step of -0.81940. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53328 -0.00000 -0.00000 0.00000 0.00000 2.53328 R10 2.45160 0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 0.00000 -0.00000 2.49803 R13 2.50106 0.00000 0.00000 -0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92717 -0.00000 -0.00000 0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 0.00000 0.00000 -0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92120 -0.00000 -0.00000 0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 0.00000 0.00000 -0.00000 0.00000 1.96060 A17 1.85608 -0.00000 0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87804 0.00000 0.00000 -0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 -0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 0.00000 1.90717 A27 2.14481 -0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 0.00000 0.00000 -0.00000 0.00000 1.92557 A31 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A38 2.18397 0.00000 0.00000 0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 A44 2.09061 -0.00000 -0.00000 0.00000 -0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A47 2.20562 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A55 2.14142 0.00000 0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 -0.00000 0.00000 -0.00000 2.21411 A57 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A58 2.11094 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.25117 0.00000 0.00000 -0.00000 0.00000 2.25117 A60 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A61 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A62 2.13086 0.00000 0.00000 0.00000 0.00000 2.13086 A63 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A64 2.08464 -0.00000 0.00000 0.00000 0.00000 2.08464 A65 2.07753 -0.00000 -0.00000 0.00000 -0.00000 2.07753 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A68 2.15680 -0.00000 -0.00000 0.00000 -0.00000 2.15680 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10742 0.00000 0.00000 -0.00000 0.00000 2.10742 A73 2.07761 -0.00000 0.00000 -0.00000 0.00000 2.07761 A74 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A75 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A76 2.09913 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D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000029 0.000004 NO Predicted change in Energy=-3.274399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762555 -1.702646 2.596025 2 9 0 -3.549741 -0.996918 1.767332 3 9 0 -6.992072 -0.956231 -1.398024 4 8 0 -0.814857 0.235588 -1.266431 5 7 0 -2.117982 2.018921 0.700407 6 7 0 1.555442 -1.053185 0.250008 7 7 0 -1.848149 2.725556 -0.421933 8 7 0 -3.657540 3.572042 0.623974 9 7 0 8.632052 0.992292 -1.669883 10 6 0 -1.513918 -0.222743 -0.135140 11 6 0 -0.878892 -1.581467 0.288213 12 6 0 -1.366030 0.817224 1.003264 13 6 0 -2.998721 -0.432975 -0.467661 14 6 0 -0.818776 -2.562061 -0.887485 15 6 0 0.489166 -1.409262 0.897564 16 6 0 -3.943090 -0.804518 0.487835 17 6 0 -3.470894 -0.248767 -1.767164 18 6 0 2.658560 -0.984802 1.075104 19 6 0 -5.286275 -0.986578 0.208987 20 6 0 -4.810133 -0.420906 -2.100103 21 6 0 -3.202402 2.529633 1.300652 22 6 0 2.416982 -1.301289 2.383375 23 6 0 -5.695607 -0.786900 -1.100026 24 6 0 3.953515 -0.574083 0.498794 25 6 0 -2.798440 3.644448 -0.421799 26 6 0 5.151759 -0.726326 1.207613 27 6 0 3.989660 -0.017002 -0.785362 28 6 0 6.357020 -0.323110 0.655851 29 6 0 5.189562 0.387715 -1.348621 30 6 0 6.378876 0.237081 -0.626867 31 6 0 7.624956 0.654475 -1.203876 32 1 0 -1.530685 -1.998302 1.060827 33 1 0 -0.311711 1.081029 1.105860 34 1 0 -1.733443 0.429166 1.952131 35 1 0 -0.159709 -2.178721 -1.667189 36 1 0 -1.814761 -2.714494 -1.309954 37 1 0 -0.436474 -3.527468 -0.547860 38 1 0 -1.011844 1.182588 -1.366728 39 1 0 -2.757873 0.030832 -2.532848 40 1 0 -5.983277 -1.271805 0.986486 41 1 0 -5.164113 -0.275481 -3.113356 42 1 0 -3.611538 2.120414 2.212932 43 1 0 3.101843 -1.308162 3.218274 44 1 0 -2.866332 4.390512 -1.200287 45 1 0 5.152427 -1.174164 2.195083 46 1 0 3.063239 0.096699 -1.335566 47 1 0 7.280161 -0.445755 1.210607 48 1 0 5.209108 0.820721 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447547 0.000000 3 F 8.754645 4.676621 0.000000 4 O 4.600386 4.266425 6.292514 0.000000 5 N 5.073551 3.504789 6.083724 2.957509 0.000000 6 N 2.560131 5.326193 8.705482 3.094971 4.809859 7 N 5.960941 4.641671 6.400645 2.825032 1.353437 8 N 7.158810 4.711081 5.976022 4.773510 2.188211 9 N 9.348243 12.812786 15.747505 9.485751 11.056015 10 C 3.851195 2.891941 5.669484 1.406618 2.467405 11 C 2.834613 3.108524 6.372228 2.392218 3.829888 12 C 3.662991 2.939983 6.368962 2.406992 1.449562 13 C 5.014522 2.369989 4.133549 2.419560 2.855149 14 C 3.920975 4.117754 6.399135 2.823200 5.019436 15 C 1.745161 4.152023 7.838615 3.014777 4.311442 16 C 5.233946 1.352351 3.588283 3.734315 3.368681 17 C 6.250862 3.613671 3.610466 2.745882 3.614096 18 C 2.534430 6.246785 9.962524 4.363115 5.654919 19 C 6.542098 2.333259 2.343746 4.864579 4.394610 20 C 7.399414 4.108216 2.353794 4.133790 4.587297 21 C 5.942311 3.574213 5.813407 4.189621 1.340555 22 C 1.715644 6.006157 10.146346 5.111542 5.867032 23 C 7.497148 3.587561 1.341007 4.989477 4.890152 24 C 3.981741 7.621471 11.115297 5.148685 6.605103 25 C 7.097842 5.186428 6.301255 4.033402 2.089188 26 C 4.705954 8.723680 12.422352 6.530442 7.787347 27 C 4.968841 8.019915 11.038838 4.835144 6.607252 28 C 6.079921 9.991662 13.521002 7.446015 8.792767 29 C 6.287148 9.380926 12.255645 6.006908 7.762703 30 C 6.759633 10.287486 13.446224 7.222108 8.782551 31 C 8.190715 11.680283 14.706787 8.450434 10.020621 32 H 2.775463 2.361885 6.079359 3.304361 4.075892 33 H 3.335189 3.903875 7.419372 2.568207 2.075246 34 H 3.345030 2.316636 6.387178 3.352673 2.059612 35 H 4.387734 4.968391 6.946086 2.533519 5.201975 36 H 4.787804 3.928093 5.468436 3.115235 5.151574 37 H 3.827749 4.632087 7.092948 3.849690 5.928581 38 H 5.213106 4.584049 6.351272 0.972456 2.489185 39 H 6.457840 4.491645 4.493392 2.328314 3.849142 40 H 6.948560 2.570483 2.608283 5.836132 5.084410 41 H 8.352199 5.191126 2.597541 4.752721 5.393328 42 H 5.821962 3.149625 5.825183 4.845612 2.128084 43 H 2.452566 6.815106 11.105007 6.151121 6.682493 44 H 8.044090 6.188555 6.756367 4.634255 3.130034 45 H 4.439710 8.714477 12.666759 7.041162 8.080142 46 H 4.897775 7.386167 10.110482 3.881198 5.889412 47 H 6.780734 10.858199 14.517651 8.492895 9.729338 48 H 7.108158 9.844289 12.366000 6.147191 8.023701 6 7 8 9 10 6 N 0.000000 7 N 5.129797 0.000000 8 N 6.979095 2.254852 0.000000 9 N 7.612382 10.695615 12.765225 0.000000 10 C 3.202959 2.981011 4.423998 10.333076 0.000000 11 C 2.491290 4.471489 5.864493 10.045717 1.558402 12 C 3.549765 2.430094 3.603318 10.350749 1.548989 13 C 4.651893 3.361878 4.203079 11.779287 1.536036 14 C 3.034388 5.406963 6.926061 10.127375 2.553754 15 C 1.297330 4.929587 6.487173 8.869376 2.546890 16 C 5.509288 4.204507 4.387978 12.884815 2.574380 17 C 5.475412 3.645483 4.511204 12.166799 2.548320 18 C 1.379249 6.026467 7.801376 6.864871 4.410782 19 C 6.842165 5.098894 4.858602 14.183297 3.864265 20 C 6.814936 4.635713 4.969175 13.523112 3.842575 21 C 6.047936 2.199929 1.323503 12.298040 3.533844 22 C 2.314101 6.502043 7.984025 7.766371 4.791467 23 C 7.380461 5.253579 5.111386 14.448946 4.328487 24 C 2.458086 6.737555 8.667997 5.389378 5.515264 25 C 6.440138 1.321899 1.355336 11.800330 4.085014 26 C 3.735952 7.973055 9.819386 4.831777 6.818198 27 C 2.840965 6.460163 8.564294 4.832479 5.545673 28 C 4.873691 8.819340 10.745447 3.509287 7.911220 29 C 4.223580 7.473528 9.607408 3.509909 6.839725 30 C 5.069438 8.597583 10.649705 2.595193 7.921454 31 C 6.470616 9.728336 11.796099 1.159968 9.242875 32 H 3.327891 4.961269 5.978552 10.939911 2.140847 33 H 2.962029 2.720158 4.199039 9.365016 2.164533 34 H 3.988905 3.304957 3.917119 10.994525 2.197698 35 H 2.807885 5.334175 7.110241 9.346143 2.829648 36 H 4.068378 5.512154 6.830552 11.090794 2.771194 37 H 3.275118 6.411630 7.883623 10.194377 3.500348 38 H 3.768749 1.993187 4.083148 9.650535 1.934901 39 H 5.246338 3.541906 4.828571 11.462962 2.713066 40 H 7.577763 5.921303 5.385473 15.026319 4.725859 41 H 7.554434 5.219732 5.571430 13.929287 4.711314 42 H 6.373578 3.227732 2.152702 12.893968 3.924772 43 H 3.356631 7.350130 8.731326 7.731066 5.807648 44 H 7.161654 2.101098 2.150310 11.999219 4.923991 45 H 4.090997 8.429985 10.129678 5.633763 7.125679 46 H 2.471786 5.645116 7.815796 5.650269 4.742724 47 H 5.836448 9.800430 11.667053 3.491821 8.899247 48 H 4.855993 7.557839 9.746065 3.492574 7.152572 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910753 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167460 3.088195 1.393861 3.839506 4.492047 17 C 3.566391 3.638965 1.394844 3.627520 4.912189 18 C 3.672707 4.410191 5.889776 4.293177 2.217647 19 C 4.448055 4.387813 2.448925 4.862402 5.831683 20 C 4.744008 4.798510 2.438489 4.688915 6.168097 21 C 4.829584 2.528448 3.456221 6.032825 5.413414 22 C 3.915481 4.550163 6.181602 4.770556 2.436343 23 C 5.075360 5.073684 2.792551 5.194213 6.529097 24 C 4.940782 5.521575 7.020507 5.352438 3.585841 25 C 5.612394 3.475025 4.082597 6.531209 6.171633 26 C 6.159976 6.701185 8.326038 6.588372 4.722531 27 C 5.225219 5.707761 7.007955 5.441398 4.126025 28 C 7.353709 7.814510 9.423600 7.673776 5.972425 29 C 6.586580 6.977939 8.276327 6.709244 5.510734 30 C 7.537883 7.935834 9.402853 7.727180 6.302620 31 C 8.918587 9.259362 10.704535 9.041173 7.719751 32 H 1.093397 2.820923 2.634701 2.149549 2.110313 33 H 2.842380 1.091654 3.462397 4.183616 2.624184 34 H 2.746184 1.089004 2.863495 4.224628 3.071144 35 H 2.167379 4.190730 3.542101 1.090530 2.755188 36 H 2.171114 4.245629 2.704912 1.092567 3.447440 37 H 2.163717 4.705998 4.018386 1.092479 2.726327 38 H 3.224361 2.424006 2.714046 3.780125 3.754695 39 H 3.753460 3.880687 2.130287 3.631861 4.938103 40 H 5.161223 5.067868 3.424289 5.643457 6.474513 41 H 5.624890 5.706663 3.422489 5.391188 7.023710 42 H 4.987567 2.864246 3.752455 6.271976 5.568176 43 H 4.950374 5.420833 7.181152 5.813843 3.495998 44 H 6.467618 4.458131 4.880604 7.254558 7.021234 45 H 6.338680 6.919274 8.607019 6.861760 4.846115 46 H 4.581844 5.060406 6.146638 4.726502 3.725673 47 H 8.289198 8.740408 10.414997 8.629804 6.866145 48 H 7.053627 7.377331 8.512012 7.063638 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796356 0.000000 19 C 1.383854 2.783011 7.991907 0.000000 20 C 2.756147 1.390698 8.135189 2.424581 0.000000 21 C 3.510819 4.147661 6.837617 4.230603 4.780755 22 C 6.655100 7.280238 1.367515 8.010442 8.550312 23 C 2.364938 2.384115 8.634956 1.385979 1.384980 24 C 7.899974 7.769315 1.475714 9.253533 9.142169 25 C 4.683050 4.173647 7.310918 5.294679 4.836396 26 C 9.123621 9.133866 2.510061 10.488925 10.501122 27 C 8.072777 7.528447 2.483908 9.379327 8.906629 28 C 10.312722 10.122471 3.780504 11.670741 11.502615 29 C 9.391449 8.693894 3.763538 10.679794 10.060442 30 C 10.434101 9.927452 4.269714 11.758901 11.304747 31 C 11.781775 11.146795 5.704916 13.091567 12.513637 32 H 2.751933 3.850041 4.310123 3.981667 4.820211 33 H 4.138133 4.472478 3.618165 5.461288 5.724492 34 H 2.923811 4.160708 4.696613 4.203034 5.158415 35 H 4.565800 3.833884 4.109532 5.587747 4.990368 36 H 3.377845 3.005267 5.356392 4.164647 3.854495 37 H 4.558890 4.630799 4.321851 5.527162 5.584719 38 H 3.997524 2.873335 4.912432 5.045684 4.187605 39 H 3.350683 1.082981 6.586849 3.865955 2.145486 40 H 2.151598 3.865393 8.647056 1.082437 3.409887 41 H 3.839187 2.163316 8.901717 3.399786 1.083112 42 H 3.411907 4.634001 7.088805 4.058810 5.147544 43 H 7.572320 8.317319 2.212293 8.917385 9.574535 44 H 5.567540 4.712722 8.037154 6.062613 5.266667 45 H 9.261736 9.535064 2.740362 10.627619 10.875138 46 H 7.295589 6.557478 2.672965 8.559995 7.927321 47 H 11.252220 11.157559 4.654903 12.617886 12.535415 48 H 9.716665 8.764530 4.630725 10.951177 10.098786 21 22 23 24 25 21 C 0.000000 22 C 6.886634 0.000000 23 C 4.793612 8.843798 0.000000 24 C 7.841121 2.537993 9.782999 0.000000 25 C 2.091132 7.715565 5.337641 8.014511 0.000000 26 C 8.966712 3.031832 11.090275 1.400496 9.217608 27 C 7.909650 3.763456 9.720913 1.400251 7.721185 28 C 9.996822 4.411924 12.188684 2.421671 10.036199 29 C 9.057126 4.946486 10.951183 2.421943 8.676029 30 C 10.038527 5.208142 12.127058 2.794186 9.791595 31 C 11.270340 6.619394 13.398721 4.229411 10.871926 32 H 4.832634 4.221260 4.845962 5.693921 5.970428 33 H 3.239212 3.840996 6.110762 4.615201 3.884415 34 H 2.644660 4.517352 5.147156 5.954846 4.136158 35 H 6.343080 4.880194 5.736288 4.917821 6.513309 36 H 6.020106 5.791845 4.338277 6.412951 6.495582 37 H 6.910560 4.657276 5.956012 5.393512 7.551898 38 H 3.705131 5.655949 5.087990 5.587562 3.185212 39 H 4.597536 7.261055 3.369265 7.389147 4.185259 40 H 4.720476 8.515663 2.161347 9.973189 6.024616 41 H 5.585736 9.420156 2.144185 9.811623 5.311002 42 H 1.080328 6.933985 4.875603 8.211492 3.150494 43 H 7.625580 1.079879 9.813998 2.942752 8.520084 44 H 3.135364 8.552932 5.900884 8.604905 1.080400 45 H 9.182663 2.744864 11.344054 2.162148 9.658332 46 H 7.219908 4.025238 8.806452 2.146489 6.912363 47 H 10.897026 5.075218 13.184307 3.404368 10.998759 48 H 9.324415 5.884773 11.092358 3.404938 8.705311 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435226 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755553 4.825369 6.829794 6.063759 6.962654 34 H 7.021074 6.359783 8.228114 7.669725 8.514567 35 H 6.211733 4.761083 7.162930 5.941614 7.047799 36 H 7.669638 6.422068 8.738484 7.660661 8.735793 37 H 6.492798 5.654241 7.607128 6.900881 7.786338 38 H 6.947026 5.176102 7.788331 6.252166 7.487597 39 H 8.782175 6.970308 9.663040 8.043101 9.335710 40 H 11.150581 10.206539 12.381126 11.534256 12.557965 41 H 11.193357 9.448700 12.122116 10.523911 11.818881 42 H 9.268763 8.446095 10.381110 9.651231 10.555556 43 H 2.929752 4.299351 4.258229 5.300104 5.283165 44 H 9.811717 8.161064 10.523008 8.996767 10.151535 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393437 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276927 3.312130 0.000000 34 H 9.878805 2.593865 1.778320 0.000000 35 H 8.297148 3.058463 4.282391 4.730454 0.000000 36 H 10.023446 2.492836 4.743554 4.531049 1.775913 37 H 9.105254 2.474575 4.897816 4.856649 1.774434 38 H 8.654463 4.034882 2.571807 3.478962 3.480633 39 H 10.486097 4.305563 4.508527 4.617701 3.518799 40 H 13.917336 4.512084 6.141395 4.678339 6.463624 41 H 12.964229 5.796008 6.571736 6.158343 5.545970 42 H 11.835639 4.756166 3.632463 2.540783 6.741886 43 H 6.623134 5.156665 4.671497 5.291637 5.938295 44 H 11.136657 6.907498 4.774629 5.187817 7.120297 45 H 4.583693 6.828597 6.010750 7.074242 6.644176 46 H 4.597578 5.588905 4.280158 5.824744 3.959155 47 H 2.675653 8.947840 7.744583 9.086276 8.163121 48 H 2.675796 8.059325 6.514351 8.172770 6.186807 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979340 4.815207 0.000000 39 H 3.149880 4.689411 2.394785 0.000000 40 H 4.973079 6.181364 6.023023 4.948314 0.000000 41 H 4.518761 6.285520 4.734767 2.494156 4.297952 42 H 6.246236 7.042839 4.522377 5.255238 4.316997 43 H 6.830491 5.623946 6.644434 8.318929 9.355299 44 H 7.183240 8.308086 3.709125 4.560076 6.823427 45 H 7.949818 6.655643 7.499267 9.293987 11.201524 46 H 5.630128 5.099319 4.217395 5.943329 9.439501 47 H 9.706596 8.493269 8.834676 10.723932 13.291026 48 H 7.930835 7.348417 6.307365 8.008310 11.862914 41 42 43 44 45 41 H 0.000000 42 H 6.043190 0.000000 43 H 10.463365 7.604955 0.000000 44 H 5.541762 4.166382 9.360432 0.000000 45 H 11.636931 9.362780 2.295598 10.334151 0.000000 46 H 8.425460 7.825593 4.765772 7.322222 4.294798 47 H 13.175189 11.234722 4.715168 11.495791 2.455000 48 H 10.459444 10.012133 6.316034 8.902823 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833685 0.0627303 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 3103.0275380291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9854179278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 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 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2441 677. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000562 -0.000003445 -0.000002273 2 9 0.000000419 -0.000002281 -0.000000487 3 9 -0.000000299 0.000001930 0.000000434 4 8 -0.000000160 0.000001882 0.000000677 5 7 -0.000000046 -0.000001000 0.000002762 6 7 0.000000154 -0.000000387 -0.000001607 7 7 0.000000132 0.000000586 0.000003871 8 7 0.000000086 -0.000000791 0.000005625 9 7 -0.000000284 0.000001875 -0.000000525 10 6 -0.000000037 0.000000162 0.000000154 11 6 0.000000018 -0.000000384 -0.000001744 12 6 0.000000382 -0.000001251 0.000001536 13 6 -0.000000092 0.000000789 0.000000219 14 6 -0.000000226 0.000001064 -0.000003005 15 6 0.000000127 -0.000001281 -0.000001692 16 6 -0.000000048 -0.000000425 0.000000152 17 6 -0.000000388 0.000002182 0.000000463 18 6 0.000000222 -0.000001552 -0.000001756 19 6 0.000000088 -0.000000205 0.000000005 20 6 -0.000000523 0.000002788 0.000000671 21 6 0.000000428 -0.000001454 0.000004386 22 6 0.000000452 -0.000002979 -0.000002036 23 6 -0.000000243 0.000001531 0.000000267 24 6 0.000000111 -0.000000763 -0.000001441 25 6 0.000000188 0.000000320 0.000005393 26 6 0.000000232 -0.000001774 -0.000001956 27 6 -0.000000182 0.000000954 -0.000000747 28 6 0.000000137 -0.000001007 -0.000001606 29 6 -0.000000252 0.000001513 -0.000000567 30 6 -0.000000134 0.000000631 -0.000001063 31 6 -0.000000282 0.000001306 -0.000000674 32 1 0.000000143 -0.000001328 -0.000002122 33 1 0.000000248 -0.000001401 0.000001613 34 1 0.000000422 -0.000002557 0.000001021 35 1 -0.000000408 0.000002101 -0.000002609 36 1 -0.000000361 0.000001718 -0.000002974 37 1 -0.000000233 0.000000683 -0.000004296 38 1 -0.000000294 0.000001767 0.000001775 39 1 -0.000000597 0.000003299 0.000000773 40 1 0.000000187 -0.000001163 -0.000000224 41 1 -0.000000681 0.000004111 0.000000903 42 1 0.000000536 -0.000002783 0.000003615 43 1 0.000000655 -0.000004232 -0.000002244 44 1 -0.000000147 0.000001577 0.000006335 45 1 0.000000465 -0.000002928 -0.000002534 46 1 -0.000000269 0.000001558 -0.000000448 47 1 0.000000269 -0.000001744 -0.000002034 48 1 -0.000000478 0.000002785 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000076 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= -1.01D-10 DEPred=-3.27D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.17394528D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00000 0.00000 -0.00000 -0.00000 3.29788 R2 3.24210 -0.00000 0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 -0.00000 0.00000 -0.00000 -0.00000 2.55557 R4 2.53414 -0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R6 1.83768 0.00000 0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53328 0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 0.00000 0.00000 0.00000 0.00000 2.45160 R11 2.60640 -0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 0.00000 0.00000 0.00000 2.50106 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 0.00000 0.00000 2.19202 R16 2.94495 0.00000 0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 -0.00000 0.00000 -0.00000 -0.00000 2.92716 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 0.00000 0.00000 0.00000 0.00000 2.84876 R21 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 0.00000 0.00000 0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 0.00000 0.00000 0.00000 2.62804 R31 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R32 2.58423 0.00000 0.00000 0.00000 0.00000 2.58423 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R47 2.64539 0.00000 0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 0.00000 -0.00000 -0.00000 2.71218 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.87506 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02417 D103 0.00937 0.00000 0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D106 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D121 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.959404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762553 -1.702625 2.596023 2 9 0 -3.549735 -0.996931 1.767325 3 9 0 -6.992068 -0.956247 -1.398029 4 8 0 -0.814858 0.235612 -1.266428 5 7 0 -2.118002 2.018922 0.700416 6 7 0 1.555448 -1.053175 0.250005 7 7 0 -1.848186 2.725555 -0.421929 8 7 0 -3.657569 3.572034 0.623999 9 7 0 8.632075 0.992238 -1.669890 10 6 0 -1.513919 -0.222731 -0.135141 11 6 0 -0.878887 -1.581454 0.288206 12 6 0 -1.366038 0.817231 1.003268 13 6 0 -2.998720 -0.432969 -0.467664 14 6 0 -0.818768 -2.562044 -0.887495 15 6 0 0.489170 -1.409248 0.897560 16 6 0 -3.943086 -0.804523 0.487830 17 6 0 -3.470895 -0.248757 -1.767167 18 6 0 2.658564 -0.984790 1.075104 19 6 0 -5.286271 -0.986593 0.208981 20 6 0 -4.810133 -0.420903 -2.100106 21 6 0 -3.202416 2.529630 1.300675 22 6 0 2.416981 -1.301267 2.383377 23 6 0 -5.695604 -0.786909 -1.100031 24 6 0 3.953522 -0.574080 0.498795 25 6 0 -2.798484 3.644441 -0.421785 26 6 0 5.151762 -0.726313 1.207622 27 6 0 3.989675 -0.017023 -0.785371 28 6 0 6.357027 -0.323110 0.655859 29 6 0 5.189581 0.387679 -1.348632 30 6 0 6.378891 0.237056 -0.626870 31 6 0 7.624975 0.654435 -1.203881 32 1 0 -1.530681 -1.998293 1.060817 33 1 0 -0.311721 1.081046 1.105863 34 1 0 -1.733446 0.429165 1.952134 35 1 0 -0.159697 -2.178703 -1.667195 36 1 0 -1.814751 -2.714474 -1.309968 37 1 0 -0.436468 -3.527453 -0.547871 38 1 0 -1.011854 1.182609 -1.366724 39 1 0 -2.757876 0.030850 -2.532850 40 1 0 -5.983270 -1.271830 0.986478 41 1 0 -5.164115 -0.275474 -3.113358 42 1 0 -3.611537 2.120411 2.212962 43 1 0 3.101839 -1.308138 3.218278 44 1 0 -2.866391 4.390501 -1.200276 45 1 0 5.152425 -1.174132 2.195101 46 1 0 3.063257 0.096670 -1.335582 47 1 0 7.280165 -0.445747 1.210622 48 1 0 5.209133 0.820666 -2.342284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447535 0.000000 3 F 8.754638 4.676621 0.000000 4 O 4.600382 4.266424 6.292518 0.000000 5 N 5.073542 3.504785 6.083718 2.957508 0.000000 6 N 2.560130 5.326191 8.705484 3.094978 4.809873 7 N 5.960937 4.641660 6.400623 2.825025 1.353436 8 N 7.158798 4.711079 5.976019 4.773514 2.188210 9 N 9.348244 12.812795 15.747519 9.485768 11.056065 10 C 3.851191 2.891939 5.669485 1.406618 2.467403 11 C 2.834613 3.108518 6.372225 2.392220 3.829886 12 C 3.662983 2.939983 6.368962 2.406990 1.449562 13 C 5.014517 2.369989 4.133549 2.419562 2.855143 14 C 3.920979 4.117745 6.399131 2.823205 5.019434 15 C 1.745161 4.152017 7.838613 3.014779 4.311445 16 C 5.233938 1.352351 3.588283 3.734316 3.368674 17 C 6.250859 3.613670 3.610466 2.745886 3.614091 18 C 2.534430 6.246782 9.962525 4.363120 5.654932 19 C 6.542090 2.333260 2.343746 4.864581 4.394605 20 C 7.399410 4.108216 2.353794 4.133795 4.587291 21 C 5.942297 3.574217 5.813417 4.189627 1.340555 22 C 1.715644 6.006149 10.146343 5.111541 5.867033 23 C 7.497142 3.587561 1.341007 4.989481 4.890146 24 C 3.981741 7.621472 11.115302 5.148695 6.605128 25 C 7.097835 5.186416 6.301233 4.033399 2.089188 26 C 4.705953 8.723677 12.422355 6.530450 7.787364 27 C 4.968842 8.019924 11.038849 4.835160 6.607295 28 C 6.079920 9.991662 13.521008 7.446025 8.792793 29 C 6.287150 9.380937 12.255658 6.006927 7.762752 30 C 6.759634 10.287492 13.446234 7.222123 8.782592 31 C 8.190716 11.680292 14.706800 8.450450 10.020667 32 H 2.775464 2.361876 6.079354 3.304362 4.075886 33 H 3.335186 3.903876 7.419372 2.568204 2.075246 34 H 3.345017 2.316638 6.387180 3.352672 2.059613 35 H 4.387735 4.968386 6.946088 2.533528 5.201979 36 H 4.787808 3.928085 5.468430 3.115235 5.151567 37 H 3.827757 4.632073 7.092937 3.849696 5.928579 38 H 5.213104 4.584048 6.351271 0.972456 2.489186 39 H 6.457840 4.491645 4.493391 2.328319 3.849140 40 H 6.948551 2.570484 2.608283 5.836133 5.084405 41 H 8.352196 5.191126 2.597541 4.752725 5.393323 42 H 5.821942 3.149640 5.825210 4.845620 2.128084 43 H 2.452566 6.815097 11.105003 6.151119 6.682492 44 H 8.044085 6.188541 6.756333 4.634250 3.130033 45 H 4.439709 8.714469 12.666759 7.041167 8.080147 46 H 4.897777 7.386180 10.110495 3.881219 5.889464 47 H 6.780733 10.858197 14.517655 8.492904 9.729360 48 H 7.108160 9.844303 12.366016 6.147212 8.023761 6 7 8 9 10 6 N 0.000000 7 N 5.129817 0.000000 8 N 6.979110 2.254853 0.000000 9 N 7.612382 10.695684 12.765290 0.000000 10 C 3.202966 2.981002 4.423999 10.333092 0.000000 11 C 2.491290 4.471483 5.864492 10.045717 1.558402 12 C 3.549775 2.430093 3.603318 10.350781 1.548989 13 C 4.651898 3.361859 4.203077 11.779302 1.536036 14 C 3.034386 5.406955 6.926061 10.127363 2.553754 15 C 1.297330 4.929592 6.487175 8.869376 2.546892 16 C 5.509289 4.204489 4.387974 12.884828 2.574380 17 C 5.475418 3.645461 4.511205 12.166816 2.548321 18 C 1.379249 6.026488 7.801389 6.864872 4.410787 19 C 6.842166 5.098874 4.858599 14.183309 3.864265 20 C 6.814941 4.635689 4.969175 13.523129 3.842576 21 C 6.047947 2.199929 1.323503 12.298089 3.533848 22 C 2.314101 6.502052 7.984023 7.766372 4.791465 23 C 7.380464 5.253556 5.111383 14.448961 4.328487 24 C 2.458086 6.737592 8.668025 5.389379 5.515272 25 C 6.440156 1.321899 1.355337 11.800407 4.085007 26 C 3.735953 7.973086 9.819405 4.831777 6.818204 27 C 2.840964 6.460220 8.564345 4.832479 5.545688 28 C 4.873692 8.819382 10.745478 3.509287 7.911229 29 C 4.223579 7.473594 9.607469 3.509909 6.839742 30 C 5.069438 8.597640 10.649755 2.595193 7.921467 31 C 6.470616 9.728400 11.796158 1.159968 9.242889 32 H 3.327891 4.961259 5.978545 10.939910 2.140846 33 H 2.962045 2.720162 4.199037 9.365051 2.164533 34 H 3.988910 3.304957 3.917118 10.994550 2.197698 35 H 2.807881 5.334176 7.110249 9.346129 2.829652 36 H 4.068375 5.512137 6.830548 11.090781 2.771192 37 H 3.275117 6.411624 7.883621 10.194362 3.500348 38 H 3.768764 1.993181 4.083153 9.650571 1.934901 39 H 5.246347 3.541886 4.828574 11.462981 2.713068 40 H 7.577762 5.921285 5.385470 15.026330 4.725859 41 H 7.554440 5.219708 5.571430 13.929305 4.711315 42 H 6.373585 3.227732 2.152703 12.894004 3.924781 43 H 3.356631 7.350138 8.731321 7.731069 5.807646 44 H 7.161675 2.101098 2.150310 11.999310 4.923982 45 H 4.090999 8.430004 10.129682 5.633763 7.125681 46 H 2.471784 5.645182 7.815857 5.650269 4.742743 47 H 5.836449 9.800468 11.667079 3.491821 8.899254 48 H 4.855991 7.557918 9.746141 3.492575 7.152592 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526667 2.528298 0.000000 14 C 1.532137 3.910754 3.075941 0.000000 15 C 1.507497 2.900031 3.870702 2.495207 0.000000 16 C 3.167457 3.088194 1.393861 3.839501 4.492044 17 C 3.566391 3.638965 1.394844 3.627520 4.912191 18 C 3.672707 4.410200 5.889779 4.293176 2.217647 19 C 4.448052 4.387812 2.448925 4.862396 5.831680 20 C 4.744008 4.798510 2.438489 4.688914 6.168098 21 C 4.829585 2.528447 3.456228 6.032828 5.413415 22 C 3.915481 4.550161 6.181601 4.770558 2.436343 23 C 5.075358 5.073684 2.792551 5.194209 6.529096 24 C 4.940782 5.521590 7.020515 5.352434 3.585841 25 C 5.612389 3.475024 4.082581 6.531203 6.171637 26 C 6.159978 6.701194 8.326043 6.588372 4.722532 27 C 5.225219 5.707791 7.007968 5.441386 4.126025 28 C 7.353710 7.814525 9.423607 7.673773 5.972425 29 C 6.586580 6.977972 8.276342 6.709230 5.510735 30 C 7.537884 7.935860 9.402865 7.727172 6.302620 31 C 8.918587 9.259391 10.704549 9.041163 7.719751 32 H 1.093397 2.820921 2.634698 2.149548 2.110313 33 H 2.842383 1.091653 3.462396 4.183620 2.624191 34 H 2.746182 1.089004 2.863497 4.224626 3.071142 35 H 2.167379 4.190734 3.542105 1.090530 2.755187 36 H 2.171114 4.245627 2.704907 1.092567 3.447440 37 H 2.163717 4.705997 4.018383 1.092479 2.726329 38 H 3.224363 2.424007 2.714044 3.780129 3.754700 39 H 3.753463 3.880688 2.130288 3.631864 4.938107 40 H 5.161218 5.067868 3.424289 5.643449 6.474509 41 H 5.624891 5.706663 3.422490 5.391188 7.023712 42 H 4.987571 2.864246 3.752472 6.271984 5.568175 43 H 4.950374 5.420829 7.181150 5.813846 3.495997 44 H 6.467611 4.458130 4.880583 7.254549 7.021239 45 H 6.338682 6.919274 8.607021 6.861767 4.846116 46 H 4.581843 5.060443 6.146655 4.726485 3.725673 47 H 8.289199 8.740420 10.415003 8.629804 6.866146 48 H 7.053627 7.377371 8.512030 7.063620 6.143871 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630171 6.796361 0.000000 19 C 1.383853 2.783011 7.991906 0.000000 20 C 2.756147 1.390698 8.135193 2.424581 0.000000 21 C 3.510825 4.147671 6.837625 4.230611 4.780765 22 C 6.655096 7.280238 1.367515 8.010437 8.550312 23 C 2.364938 2.384115 8.634957 1.385980 1.384979 24 C 7.899978 7.769323 1.475714 9.253536 9.142177 25 C 4.683033 4.173629 7.310938 5.294659 4.836374 26 C 9.123622 9.133874 2.510061 10.488925 10.501128 27 C 8.072788 7.528461 2.483908 9.379337 8.906642 28 C 10.312726 10.122482 3.780505 11.670745 11.502625 29 C 9.391462 8.693910 3.763538 10.679806 10.060457 30 C 10.434110 9.927466 4.269714 11.758910 11.304760 31 C 11.781786 11.146810 5.704916 13.091578 12.513652 32 H 2.751927 3.850039 4.310123 3.981660 4.820208 33 H 4.138133 4.472478 3.618179 5.461288 5.724491 34 H 2.923813 4.160710 4.696616 4.203036 5.158417 35 H 4.565800 3.833890 4.109529 5.587747 4.990373 36 H 3.377839 3.005262 5.356391 4.164640 3.854491 37 H 4.558880 4.630796 4.321853 5.527149 5.584714 38 H 3.997522 2.873334 4.912445 5.045683 4.187604 39 H 3.350684 1.082981 6.586857 3.865955 2.145486 40 H 2.151598 3.865393 8.647054 1.082437 3.409887 41 H 3.839187 2.163316 8.901722 3.399786 1.083112 42 H 3.411927 4.634022 7.088805 4.058835 5.147568 43 H 7.572314 8.317318 2.212293 8.917379 9.574534 44 H 5.567518 4.712696 8.037178 6.062586 5.266634 45 H 9.261734 9.535069 2.740363 10.627615 10.875143 46 H 7.295603 6.557494 2.672965 8.560008 7.927336 47 H 11.252223 11.157568 4.654904 12.617888 12.535424 48 H 9.716682 8.764549 4.630725 10.951193 10.098804 21 22 23 24 25 21 C 0.000000 22 C 6.886627 0.000000 23 C 4.793621 8.843795 0.000000 24 C 7.841140 2.537993 9.783004 0.000000 25 C 2.091132 7.715570 5.337619 8.014547 0.000000 26 C 8.966723 3.031831 11.090279 1.400496 9.217639 27 C 7.909691 3.763458 9.720924 1.400251 7.721244 28 C 9.996842 4.411924 12.188690 2.421671 10.036242 29 C 9.057174 4.946488 10.951197 2.421943 8.676100 30 C 10.038564 5.208143 12.127069 2.794186 9.791656 31 C 11.270384 6.619395 13.398734 4.229411 10.871996 32 H 4.832631 4.221260 4.845957 5.693920 5.970417 33 H 3.239207 3.840998 6.110762 4.615222 3.884416 34 H 2.644659 4.517345 5.147158 5.954855 4.136157 35 H 6.343090 4.880194 5.736290 4.917814 6.513312 36 H 6.020108 5.791848 4.338271 6.412947 6.495567 37 H 6.910560 4.657283 5.956003 5.393509 7.551892 38 H 3.705137 5.655953 5.087989 5.587583 3.185211 39 H 4.597546 7.261058 3.369264 7.389159 4.185245 40 H 4.720484 8.515656 2.161347 9.973191 6.024598 41 H 5.585746 9.420156 2.144185 9.811632 5.310980 42 H 1.080328 6.933971 4.875629 8.211503 3.150495 43 H 7.625569 1.079879 9.813994 2.942753 8.520089 44 H 3.135364 8.552941 5.900853 8.604948 1.080400 45 H 9.182659 2.744862 11.344054 2.162149 9.658348 46 H 7.219959 4.025240 8.806466 2.146489 6.912431 47 H 10.897040 5.075217 13.184312 3.404368 10.998798 48 H 9.324477 5.884775 11.092374 3.404938 8.705397 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426136 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454232 1.435225 32 H 6.804008 6.148835 8.073795 7.527299 8.390852 33 H 5.755567 4.825405 6.829814 6.063797 6.962685 34 H 7.021077 6.359806 8.228122 7.669751 8.514586 35 H 6.211732 4.761067 7.162925 5.941597 7.047787 36 H 7.669638 6.422056 8.738482 7.660648 8.735784 37 H 6.492801 5.654226 7.607126 6.900863 7.786327 38 H 6.947043 5.176136 7.788353 6.252203 7.487628 39 H 8.782187 6.970324 9.663054 8.043120 9.335727 40 H 11.150580 10.206548 12.381127 11.534267 12.557972 41 H 11.193366 9.448713 12.122127 10.523927 11.818896 42 H 9.268763 8.446127 10.381119 9.651269 10.555583 43 H 2.929751 4.299353 4.258230 5.300107 5.283168 44 H 9.811755 8.161131 10.523061 8.996848 10.151608 45 H 1.084277 3.402074 2.131800 3.872813 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146817 3.872353 1.083968 3.408068 2.157520 48 H 3.872759 2.147737 3.408041 1.084067 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797543 0.000000 33 H 8.276960 3.312132 0.000000 34 H 9.878827 2.593861 1.778320 0.000000 35 H 8.297135 3.058462 4.282396 4.730454 0.000000 36 H 10.023434 2.492837 4.743554 4.531047 1.775913 37 H 9.105241 2.474572 4.897822 4.856645 1.774434 38 H 8.654497 4.034882 2.571806 3.478963 3.480643 39 H 10.486115 4.305563 4.508527 4.617704 3.518809 40 H 13.917346 4.512076 6.141396 4.678342 6.463621 41 H 12.964245 5.796006 6.571735 6.158345 5.545977 42 H 11.835671 4.756167 3.632456 2.540781 6.741898 43 H 6.623137 5.156664 4.671498 5.291628 5.938295 44 H 11.136740 6.907485 4.774632 5.187816 7.120298 45 H 4.583693 6.828597 6.010754 7.074236 6.644180 46 H 4.597578 5.588905 4.280202 5.824774 3.959131 47 H 2.675653 8.947840 7.744599 9.086281 8.163119 48 H 2.675796 8.059325 6.514395 8.172802 6.186784 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979337 4.815213 0.000000 39 H 3.149878 4.689413 2.394784 0.000000 40 H 4.973071 6.181349 6.023023 4.948314 0.000000 41 H 4.518758 6.285517 4.734766 2.494155 4.297952 42 H 6.246245 7.042842 4.522385 5.255257 4.317021 43 H 6.830494 5.623954 6.644437 8.318932 9.355291 44 H 7.183220 8.308077 3.709121 4.560053 6.823402 45 H 7.949824 6.655655 7.499278 9.293996 11.201519 46 H 5.630111 5.099297 4.217436 5.943347 9.439513 47 H 9.706596 8.493270 8.834695 10.723945 13.291026 48 H 7.930816 7.348392 6.307409 8.008331 11.862929 41 42 43 44 45 41 H 0.000000 42 H 6.043215 0.000000 43 H 10.463365 7.604935 0.000000 44 H 5.541727 4.166382 9.360443 0.000000 45 H 11.636938 9.362765 2.295594 10.334174 0.000000 46 H 8.425475 7.825636 4.765776 7.322296 4.294798 47 H 13.175200 11.234724 4.715168 11.495840 2.454999 48 H 10.459462 10.012184 6.316038 8.902921 4.956843 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833696 0.0627300 0.0596713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0271225980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9850025000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85505.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 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2812 2632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 814 242. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000498 -0.000003304 -0.000002162 2 9 0.000000298 -0.000002157 -0.000000273 3 9 -0.000000333 0.000001964 0.000000411 4 8 -0.000000344 0.000001269 0.000000616 5 7 0.000000318 -0.000000878 0.000003236 6 7 -0.000000070 -0.000000500 -0.000001547 7 7 -0.000000400 0.000000417 0.000004487 8 7 0.000000076 -0.000000641 0.000005310 9 7 -0.000000499 0.000001950 -0.000000440 10 6 0.000000006 0.000000193 0.000000184 11 6 0.000000011 -0.000000427 -0.000001746 12 6 0.000000238 -0.000001060 0.000001489 13 6 -0.000000177 0.000000537 0.000000102 14 6 -0.000000229 0.000001145 -0.000003013 15 6 0.000000228 -0.000001103 -0.000001963 16 6 0.000000220 -0.000000553 -0.000000323 17 6 -0.000000284 0.000002335 0.000000761 18 6 0.000000156 -0.000001333 -0.000001684 19 6 0.000000062 -0.000000099 0.000000092 20 6 -0.000000374 0.000002744 0.000000571 21 6 0.000000663 -0.000001908 0.000003821 22 6 0.000000564 -0.000003357 -0.000002108 23 6 -0.000000328 0.000001528 0.000000421 24 6 0.000000121 -0.000000765 -0.000001509 25 6 0.000000197 0.000000964 0.000005342 26 6 0.000000285 -0.000001812 -0.000001991 27 6 -0.000000168 0.000000952 -0.000000819 28 6 0.000000104 -0.000001105 -0.000001636 29 6 -0.000000421 0.000001609 -0.000000491 30 6 -0.000000214 0.000000617 -0.000000899 31 6 0.000000110 0.000001327 -0.000000848 32 1 0.000000227 -0.000001347 -0.000002102 33 1 0.000000291 -0.000001515 0.000001638 34 1 0.000000437 -0.000002461 0.000000982 35 1 -0.000000399 0.000002110 -0.000002668 36 1 -0.000000320 0.000001690 -0.000002966 37 1 -0.000000191 0.000000672 -0.000004331 38 1 -0.000000384 0.000001739 0.000001836 39 1 -0.000000467 0.000003279 0.000000741 40 1 0.000000172 -0.000001117 -0.000000194 41 1 -0.000000698 0.000004078 0.000000862 42 1 0.000000485 -0.000002790 0.000003614 43 1 0.000000716 -0.000004241 -0.000002255 44 1 -0.000000154 0.000001648 0.000006405 45 1 0.000000450 -0.000003060 -0.000002507 46 1 -0.000000278 0.000001627 -0.000000413 47 1 0.000000281 -0.000001790 -0.000002057 48 1 -0.000000485 0.000002930 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000131 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= 8.19D-12 DEPred=-1.96D-11 R=-4.18D-01 Trust test=-4.18D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.19088679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826018D-03 Quartic linear search produced a step of -0.54390. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 0.00000 -0.00000 0.00000 3.29788 R2 3.24210 0.00000 0.00000 0.00000 0.00000 3.24210 R3 2.55557 0.00000 0.00000 -0.00000 0.00000 2.55557 R4 2.53414 0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65812 -0.00000 -0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 0.00000 -0.00000 0.00000 0.00000 1.83768 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53328 -0.00000 0.00000 -0.00000 -0.00000 2.53328 R10 2.45160 -0.00000 -0.00000 0.00000 -0.00000 2.45160 R11 2.60640 -0.00000 -0.00000 -0.00000 -0.00000 2.60640 R12 2.49803 0.00000 0.00000 -0.00000 0.00000 2.49803 R13 2.50106 0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.19202 -0.00000 -0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 -0.00000 0.00000 0.00000 0.00000 2.94495 R17 2.92716 0.00000 0.00000 0.00000 0.00000 2.92716 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84876 -0.00000 -0.00000 0.00000 -0.00000 2.84876 R21 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R22 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R23 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R24 2.63402 -0.00000 -0.00000 0.00000 0.00000 2.63402 R25 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R26 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.62804 0.00000 -0.00000 0.00000 0.00000 2.62804 R31 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58423 0.00000 -0.00000 0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R40 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R44 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R47 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64539 R48 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R49 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71218 0.00000 0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 -0.00000 -0.00000 1.87506 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.26778 0.00000 0.00000 0.00000 0.00000 2.26778 A6 1.95235 0.00000 -0.00000 -0.00000 -0.00000 1.95235 A7 1.79212 0.00000 0.00000 0.00000 0.00000 1.79212 A8 1.79117 -0.00000 0.00000 -0.00000 0.00000 1.79117 A9 1.87556 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A13 1.91067 0.00000 0.00000 -0.00000 0.00000 1.91067 A14 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A15 1.94501 -0.00000 -0.00000 0.00000 -0.00000 1.94501 A16 1.96060 0.00000 -0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 0.00000 0.00000 -0.00000 0.00000 1.85608 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A20 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A21 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A22 1.89685 -0.00000 -0.00000 0.00000 0.00000 1.89685 A23 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A24 1.90025 0.00000 -0.00000 0.00000 0.00000 1.90025 A25 1.94863 -0.00000 -0.00000 -0.00000 -0.00000 1.94863 A26 1.90717 0.00000 -0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 0.00000 0.00000 0.00000 2.14481 A28 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A29 2.03141 0.00000 0.00000 0.00000 0.00000 2.03141 A30 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92557 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.91851 0.00000 0.00000 -0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 0.00000 0.00000 1.90023 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89223 -0.00000 -0.00000 0.00000 -0.00000 1.89223 A36 1.98578 0.00000 0.00000 0.00000 0.00000 1.98578 A37 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A38 2.18397 -0.00000 -0.00000 -0.00000 -0.00000 2.18397 A39 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A40 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 0.00000 0.00000 2.13256 A43 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A44 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A45 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A46 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A47 2.20563 0.00000 -0.00000 -0.00000 -0.00000 2.20563 A48 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11172 0.00000 -0.00000 0.00000 0.00000 2.11172 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 A52 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A53 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 0.00000 0.00000 2.14142 A56 2.21411 -0.00000 -0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.25117 -0.00000 -0.00000 -0.00000 -0.00000 2.25117 A60 2.06828 0.00000 0.00000 -0.00000 -0.00000 2.06828 A61 2.08405 0.00000 -0.00000 0.00000 0.00000 2.08405 A62 2.13086 -0.00000 -0.00000 -0.00000 -0.00000 2.13086 A63 2.12102 0.00000 -0.00000 -0.00000 -0.00000 2.12102 A64 2.08464 -0.00000 -0.00000 -0.00000 -0.00000 2.08464 A65 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10175 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10742 0.00000 -0.00000 -0.00000 -0.00000 2.10742 A73 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A74 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A75 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A76 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A77 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A78 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A79 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A80 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A81 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13919 D3 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D4 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12248 D5 -2.84255 -0.00000 0.00000 -0.00001 -0.00001 -2.84256 D6 -0.75684 0.00000 0.00000 -0.00001 -0.00001 -0.75685 D7 1.35651 -0.00000 0.00000 -0.00001 -0.00001 1.35650 D8 3.03735 0.00000 -0.00000 0.00001 0.00001 3.03736 D9 0.00992 0.00000 0.00000 -0.00000 0.00000 0.00992 D10 -1.02817 -0.00000 -0.00001 0.00000 -0.00000 -1.02818 D11 1.05800 -0.00000 -0.00001 0.00001 -0.00000 1.05800 D12 3.12130 -0.00000 -0.00001 0.00001 -0.00000 3.12130 D13 1.97291 -0.00000 -0.00001 0.00001 0.00000 1.97291 D14 -2.22410 -0.00000 -0.00001 0.00002 0.00001 -2.22410 D15 -0.16081 -0.00000 -0.00001 0.00002 0.00001 -0.16080 D16 -0.01610 -0.00000 -0.00000 0.00000 0.00000 -0.01610 D17 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D18 -3.02891 -0.00000 0.00000 -0.00001 -0.00001 -3.02891 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00634 0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D21 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D22 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D25 3.13544 -0.00000 -0.00000 0.00000 -0.00000 3.13544 D26 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D27 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13862 0.00000 -0.00000 0.00000 0.00000 3.13862 D30 -0.92016 0.00000 0.00000 0.00000 0.00000 -0.92016 D31 1.25127 0.00000 0.00000 0.00000 0.00000 1.25127 D32 -2.98623 0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -2.99093 -0.00000 0.00000 0.00000 0.00000 -2.99093 D34 -0.81950 -0.00000 0.00000 0.00000 0.00000 -0.81950 D35 1.22619 -0.00000 0.00000 0.00000 0.00000 1.22619 D36 1.17584 0.00000 0.00000 0.00000 0.00000 1.17585 D37 -2.93591 -0.00000 -0.00000 0.00000 0.00000 -2.93591 D38 -0.89022 0.00000 0.00000 0.00000 0.00000 -0.89022 D39 1.23061 -0.00000 -0.00000 0.00000 -0.00000 1.23061 D40 -0.85352 -0.00000 -0.00000 -0.00000 -0.00000 -0.85353 D41 -2.96068 -0.00000 -0.00000 0.00000 -0.00000 -2.96068 D42 -2.99784 -0.00000 -0.00000 0.00000 -0.00000 -2.99784 D43 1.20122 -0.00000 -0.00000 0.00000 -0.00000 1.20122 D44 -0.90593 -0.00000 -0.00000 0.00000 -0.00000 -0.90594 D45 -0.88770 -0.00000 -0.00000 0.00000 -0.00000 -0.88770 D46 -2.97183 -0.00000 -0.00000 0.00000 -0.00000 -2.97184 D47 1.20420 0.00000 -0.00000 0.00000 -0.00000 1.20420 D48 -3.07064 0.00000 0.00000 0.00001 0.00001 -3.07063 D49 0.06471 -0.00000 -0.00000 0.00001 0.00001 0.06471 D50 1.14976 0.00000 0.00000 0.00001 0.00001 1.14977 D51 -1.99808 0.00000 0.00000 0.00001 0.00001 -1.99807 D52 -0.96892 0.00000 0.00000 0.00001 0.00001 -0.96891 D53 2.16642 0.00000 -0.00000 0.00001 0.00001 2.16643 D54 1.11855 -0.00000 -0.00000 0.00001 0.00000 1.11855 D55 -0.98377 -0.00000 -0.00000 0.00001 0.00000 -0.98377 D56 -3.07158 -0.00000 -0.00000 0.00001 0.00000 -3.07158 D57 -1.07227 0.00000 -0.00000 0.00001 0.00001 -1.07226 D58 3.10860 0.00000 -0.00000 0.00001 0.00001 3.10860 D59 1.02079 0.00000 -0.00000 0.00001 0.00001 1.02079 D60 -3.12403 0.00000 -0.00000 0.00001 0.00000 -3.12403 D61 1.05684 0.00000 -0.00000 0.00001 0.00000 1.05684 D62 -1.03097 0.00000 -0.00000 0.00001 0.00000 -1.03097 D63 1.93015 0.00000 0.00001 0.00000 0.00001 1.93016 D64 -1.22183 0.00000 0.00001 0.00000 0.00001 -1.22182 D65 -2.17107 0.00000 0.00000 0.00000 0.00001 -2.17107 D66 0.96014 0.00000 0.00000 0.00000 0.00001 0.96014 D67 -0.10462 0.00000 0.00000 0.00000 0.00001 -0.10462 D68 3.02658 0.00000 0.00000 0.00000 0.00001 3.02659 D69 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D70 3.13105 -0.00000 -0.00000 0.00000 -0.00000 3.13105 D71 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D72 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.13298 0.00000 0.00000 -0.00000 0.00000 -3.13298 D74 0.01608 0.00000 0.00000 -0.00000 0.00000 0.01608 D75 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D76 -3.13137 0.00000 -0.00000 0.00000 0.00000 -3.13137 D77 3.13841 -0.00000 -0.00000 0.00000 0.00000 3.13841 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D81 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D82 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D83 3.13448 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D85 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 0.00000 0.00000 0.00000 0.00000 -3.12330 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00001 3.13045 D88 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D89 -2.92653 0.00000 0.00001 0.00001 0.00001 -2.92651 D90 0.21671 0.00000 0.00001 0.00001 0.00002 0.21672 D91 0.22979 0.00000 0.00001 0.00001 0.00002 0.22981 D92 -2.91016 0.00000 0.00001 0.00001 0.00002 -2.91014 D93 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14071 -0.00000 -0.00000 0.00000 0.00000 3.14071 D97 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D100 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D101 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13058 D102 0.02417 0.00000 0.00000 0.00000 0.00000 0.02417 D103 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D104 -3.11906 0.00000 0.00000 0.00000 0.00000 -3.11906 D105 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D107 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00725 D108 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D109 -0.00522 0.00000 0.00000 -0.00000 -0.00000 -0.00522 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D111 3.12342 0.00000 0.00000 -0.00000 -0.00000 3.12342 D112 -0.01146 -0.00000 -0.00000 -0.00000 -0.00000 -0.01146 D113 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D120 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D121 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00325 D122 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D123 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000020 0.000004 NO Predicted change in Energy=-4.646322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702640 2.596024 2 9 0 -3.549742 -0.996907 1.767332 3 9 0 -6.992070 -0.956236 -1.398028 4 8 0 -0.814856 0.235593 -1.266432 5 7 0 -2.117989 2.018919 0.700408 6 7 0 1.555444 -1.053184 0.250007 7 7 0 -1.848168 2.725551 -0.421937 8 7 0 -3.657541 3.572046 0.623993 9 7 0 8.632056 0.992284 -1.669883 10 6 0 -1.513918 -0.222740 -0.135142 11 6 0 -0.878891 -1.581464 0.288210 12 6 0 -1.366031 0.817226 1.003263 13 6 0 -2.998720 -0.432974 -0.467663 14 6 0 -0.818774 -2.562059 -0.887488 15 6 0 0.489167 -1.409260 0.897562 16 6 0 -3.943090 -0.804511 0.487834 17 6 0 -3.470892 -0.248775 -1.767169 18 6 0 2.658561 -0.984800 1.075104 19 6 0 -5.286275 -0.986573 0.208985 20 6 0 -4.810130 -0.420916 -2.100108 21 6 0 -3.202397 2.529639 1.300668 22 6 0 2.416981 -1.301283 2.383376 23 6 0 -5.695605 -0.786903 -1.100030 24 6 0 3.953516 -0.574083 0.498794 25 6 0 -2.798456 3.644446 -0.421792 26 6 0 5.151760 -0.726329 1.207613 27 6 0 3.989662 -0.017001 -0.785362 28 6 0 6.357022 -0.323115 0.655852 29 6 0 5.189565 0.387713 -1.348621 30 6 0 6.378879 0.237076 -0.626867 31 6 0 7.624960 0.654468 -1.203875 32 1 0 -1.530685 -1.998299 1.060823 33 1 0 -0.311713 1.081034 1.105859 34 1 0 -1.733443 0.429165 1.952130 35 1 0 -0.159699 -2.178723 -1.667186 36 1 0 -1.814757 -2.714483 -1.309964 37 1 0 -0.436481 -3.527469 -0.547860 38 1 0 -1.011854 1.182590 -1.366735 39 1 0 -2.757869 0.030819 -2.532854 40 1 0 -5.983278 -1.271796 0.986484 41 1 0 -5.164109 -0.275498 -3.113363 42 1 0 -3.611521 2.120423 2.212955 43 1 0 3.101841 -1.308155 3.218275 44 1 0 -2.866357 4.390508 -1.200282 45 1 0 5.152427 -1.174168 2.195083 46 1 0 3.063241 0.096702 -1.335565 47 1 0 7.280163 -0.445762 1.210608 48 1 0 5.209112 0.820719 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600385 4.266424 6.292515 0.000000 5 N 5.073548 3.504776 6.083720 2.957510 0.000000 6 N 2.560130 5.326196 8.705482 3.094973 4.809863 7 N 5.960943 4.641653 6.400628 2.825029 1.353436 8 N 7.158804 4.711070 5.976035 4.773519 2.188211 9 N 9.348243 12.812788 15.747507 9.485753 11.056027 10 C 3.851194 2.891941 5.669484 1.406618 2.467404 11 C 2.834613 3.108529 6.372226 2.392219 3.829887 12 C 3.662989 2.939978 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117761 6.399133 2.823202 5.019435 15 C 1.745161 4.152025 7.838614 3.014778 4.311443 16 C 5.233946 1.352351 3.588283 3.734315 3.368670 17 C 6.250859 3.613670 3.610466 2.745883 3.614100 18 C 2.534430 6.246787 9.962523 4.363115 5.654923 19 C 6.542097 2.333259 2.343746 4.864579 4.394602 20 C 7.399411 4.108216 2.353794 4.133792 4.587299 21 C 5.942303 3.574206 5.813425 4.189630 1.340555 22 C 1.715644 6.006158 10.146345 5.111541 5.867033 23 C 7.497147 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621473 11.115298 5.148687 6.605110 25 C 7.097841 5.186410 6.301247 4.033406 2.089188 26 C 4.705954 8.723682 12.422352 6.530444 7.787354 27 C 4.968841 8.019917 11.038839 4.835145 6.607260 28 C 6.079920 9.991664 13.521003 7.446016 8.792776 29 C 6.287148 9.380929 12.255647 6.006911 7.762712 30 C 6.759633 10.287488 13.446225 7.222110 8.782561 31 C 8.190715 11.680286 14.706789 8.450436 10.020632 32 H 2.775464 2.361891 6.079356 3.304361 4.075889 33 H 3.335189 3.903872 7.419372 2.568207 2.075247 34 H 3.345025 2.316630 6.387179 3.352672 2.059612 35 H 4.387730 4.968400 6.946094 2.533527 5.201981 36 H 4.787808 3.928103 5.468433 3.115229 5.151567 37 H 3.827753 4.632089 7.092938 3.849695 5.928580 38 H 5.213112 4.584043 6.351263 0.972456 2.489188 39 H 6.457836 4.491645 4.493392 2.328316 3.849152 40 H 6.948560 2.570483 2.608282 5.836132 5.084399 41 H 8.352196 5.191126 2.597541 4.752722 5.393334 42 H 5.821949 3.149626 5.825216 4.845622 2.128084 43 H 2.452566 6.815106 11.105006 6.151120 6.682493 44 H 8.044090 6.188536 6.756352 4.634258 3.130033 45 H 4.439710 8.714479 12.666758 7.041164 8.080149 46 H 4.897775 7.386169 10.110483 3.881200 5.889419 47 H 6.780734 10.858201 14.517651 8.492897 9.729348 48 H 7.108158 9.844291 12.366002 6.147193 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695638 12.765236 0.000000 10 C 3.202960 2.981006 4.424004 10.333078 0.000000 11 C 2.491290 4.471486 5.864497 10.045717 1.558402 12 C 3.549767 2.430094 3.603318 10.350754 1.548989 13 C 4.651894 3.361865 4.203087 11.779289 1.536036 14 C 3.034387 5.406959 6.926068 10.127373 2.553754 15 C 1.297330 4.929591 6.487175 8.869376 2.546891 16 C 5.509290 4.204488 4.387975 12.884817 2.574380 17 C 5.475410 3.645476 4.511227 12.166800 2.548321 18 C 1.379249 6.026478 7.801378 6.864872 4.410783 19 C 6.842166 5.098873 4.858603 14.183299 3.864265 20 C 6.814935 4.635702 4.969199 13.523114 3.842575 21 C 6.047938 2.199929 1.323503 12.298045 3.533851 22 C 2.314101 6.502051 7.984021 7.766371 4.791466 23 C 7.380461 5.253562 5.111399 14.448948 4.328487 24 C 2.458086 6.737571 8.668002 5.389378 5.515265 25 C 6.440146 1.321899 1.355336 11.800352 4.085014 26 C 3.735951 7.973073 9.819390 4.831778 6.818200 27 C 2.840965 6.460180 8.564302 4.832479 5.545674 28 C 4.873691 8.819361 10.745453 3.509287 7.911222 29 C 4.223580 7.473548 9.607418 3.509909 6.839727 30 C 5.069438 8.597604 10.649714 2.595193 7.921456 31 C 6.470616 9.728359 11.796110 1.159968 9.242877 32 H 3.327891 4.961263 5.978552 10.939911 2.140846 33 H 2.962034 2.720163 4.199036 9.365022 2.164534 34 H 3.988904 3.304957 3.917117 10.994528 2.197697 35 H 2.807878 5.334180 7.110257 9.346135 2.829653 36 H 4.068375 5.512139 6.830556 11.090787 2.771190 37 H 3.275125 6.411627 7.883627 10.194384 3.500348 38 H 3.768760 1.993186 4.083156 9.650550 1.934901 39 H 5.246336 3.541907 4.828601 11.462963 2.713067 40 H 7.577765 5.921281 5.385467 15.026322 4.725859 41 H 7.554432 5.219725 5.571461 13.929289 4.711314 42 H 6.373576 3.227732 2.152703 12.893964 3.924782 43 H 3.356631 7.350137 8.731318 7.731066 5.807647 44 H 7.161664 2.101098 2.150310 11.999248 4.923990 45 H 4.090996 8.430002 10.129680 5.633764 7.125680 46 H 2.471787 5.645131 7.815805 5.650268 4.742725 47 H 5.836448 9.800451 11.667059 3.491822 8.899249 48 H 4.855993 7.557860 9.746078 3.492574 7.152575 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167463 3.088192 1.393862 3.839510 4.492048 17 C 3.566387 3.638968 1.394844 3.627513 4.912187 18 C 3.672707 4.410192 5.889776 4.293177 2.217647 19 C 4.448057 4.387810 2.448925 4.862404 5.831683 20 C 4.744005 4.798513 2.438489 4.688909 6.168095 21 C 4.829588 2.528447 3.456234 6.032833 5.413414 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194212 6.529097 24 C 4.940782 5.521577 7.020508 5.352437 3.585841 25 C 5.612395 3.475025 4.082593 6.531211 6.171637 26 C 6.159976 6.701188 8.326039 6.588370 4.722531 27 C 5.225219 5.707764 7.007956 5.441397 4.126026 28 C 7.353709 7.814513 9.423601 7.673774 5.972425 29 C 6.586580 6.977943 8.276329 6.709242 5.510735 30 C 7.537883 7.935838 9.402854 7.727178 6.302620 31 C 8.918587 9.259367 10.704537 9.041172 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183619 2.624187 34 H 2.746182 1.089004 2.863496 4.224626 3.071141 35 H 2.167379 4.190734 3.542109 1.090530 2.755184 36 H 2.171114 4.245626 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726331 38 H 3.224363 2.424010 2.714039 3.780126 3.754702 39 H 3.753454 3.880692 2.130287 3.631850 4.938099 40 H 5.161226 5.067865 3.424289 5.643461 6.474515 41 H 5.624886 5.706667 3.422490 5.391180 7.023707 42 H 4.987573 2.864245 3.752476 6.271987 5.568174 43 H 4.950375 5.420831 7.181151 5.813844 3.495998 44 H 6.467618 4.458131 4.880597 7.254558 7.021239 45 H 6.338679 6.919276 8.607020 6.861758 4.846115 46 H 4.581844 5.060408 6.146640 4.726502 3.725673 47 H 8.289197 8.740412 10.414998 8.629802 6.866145 48 H 7.053628 7.377335 8.512014 7.063637 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796354 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756148 1.390698 8.135188 2.424581 0.000000 21 C 3.510823 4.147686 6.837615 4.230611 4.780781 22 C 6.655100 7.280236 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769314 1.475714 9.253534 9.142169 25 C 4.683036 4.173653 7.310926 5.294664 4.836399 26 C 9.123622 9.133866 2.510061 10.488925 10.501121 27 C 8.072779 7.528448 2.483908 9.379329 8.906630 28 C 10.312724 10.122472 3.780504 11.670742 11.502615 29 C 9.391451 8.693895 3.763538 10.679795 10.060444 30 C 10.434103 9.927453 4.269714 11.758902 11.304748 31 C 11.781777 11.146796 5.704916 13.091569 12.513639 32 H 2.751935 3.850036 4.310124 3.981667 4.820206 33 H 4.138131 4.472481 3.618168 5.461286 5.724494 34 H 2.923809 4.160711 4.696612 4.203033 5.158418 35 H 4.565810 3.833888 4.109525 5.587757 4.990373 36 H 3.377851 3.005252 5.356391 4.164651 3.854483 37 H 4.558889 4.630787 4.321859 5.527157 5.584706 38 H 3.997516 2.873329 4.912443 5.045675 4.187597 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411923 4.634033 7.088797 4.058833 5.147580 43 H 7.572320 8.317317 2.212293 8.917384 9.574534 44 H 5.567523 4.712724 8.037165 6.062594 5.266664 45 H 9.261737 9.535063 2.740362 10.627619 10.875137 46 H 7.295591 6.557479 2.672965 8.559997 7.927322 47 H 11.252222 11.157559 4.654904 12.617887 12.535415 48 H 9.716668 8.764532 4.630725 10.951180 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793630 8.843797 0.000000 24 C 7.841121 2.537993 9.782999 0.000000 25 C 2.091132 7.715568 5.337634 8.014524 0.000000 26 C 8.966711 3.031832 11.090275 1.400496 9.217622 27 C 7.909653 3.763456 9.720914 1.400251 7.721200 28 C 9.996823 4.411924 12.188684 2.421671 10.036215 29 C 9.057130 4.946486 10.951185 2.421943 8.676048 30 C 10.038529 5.208142 12.127060 2.794186 9.791614 31 C 11.270344 6.619394 13.398723 4.229411 10.871947 32 H 4.832635 4.221261 4.845960 5.693921 5.970424 33 H 3.239206 3.840997 6.110763 4.615205 3.884416 34 H 2.644658 4.517348 5.147157 5.954846 4.136157 35 H 6.343094 4.880187 5.736296 4.917812 6.513321 36 H 6.020113 5.791847 4.338274 6.412948 6.495575 37 H 6.910564 4.657284 5.956003 5.393520 7.551899 38 H 3.705139 5.655958 5.087981 5.587575 3.185216 39 H 4.597564 7.261052 3.369265 7.389147 4.185276 40 H 4.720479 8.515663 2.161347 9.973190 6.024598 41 H 5.585766 9.420153 2.144185 9.811622 5.311010 42 H 1.080328 6.933971 4.875635 8.211486 3.150494 43 H 7.625569 1.079879 9.813996 2.942752 8.520086 44 H 3.135364 8.552938 5.900871 8.604922 1.080400 45 H 9.182660 2.744864 11.344053 2.162148 9.658345 46 H 7.219912 4.025237 8.806453 2.146489 6.912378 47 H 10.897026 5.075218 13.184307 3.404368 10.998776 48 H 9.324422 5.884773 11.092360 3.404938 8.705331 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527300 8.390852 33 H 5.755558 4.825373 6.829800 6.063764 6.962659 34 H 7.021074 6.359784 8.228115 7.669727 8.514569 35 H 6.211723 4.761077 7.162920 5.941608 7.047790 36 H 7.669635 6.422064 8.738480 7.660656 8.735788 37 H 6.492804 5.654249 7.607134 6.900888 7.786345 38 H 6.947040 5.176116 7.788346 6.252181 7.487612 39 H 8.782175 6.970308 9.663040 8.043102 9.335711 40 H 11.150583 10.206541 12.381127 11.534258 12.557967 41 H 11.193357 9.448701 12.122116 10.523913 11.818882 42 H 9.268754 8.446092 10.381103 9.651230 10.555552 43 H 2.929753 4.299350 4.258229 5.300103 5.283165 44 H 9.811736 8.161084 10.523031 8.996791 10.151561 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312131 0.000000 34 H 9.878807 2.593862 1.778320 0.000000 35 H 8.297140 3.058463 4.282395 4.730454 0.000000 36 H 10.023440 2.492839 4.743553 4.531047 1.775913 37 H 9.105261 2.474571 4.897821 4.856646 1.774434 38 H 8.654478 4.034883 2.571814 3.478965 3.480641 39 H 10.486099 4.305556 4.508532 4.617706 3.518799 40 H 13.917339 4.512086 6.141393 4.678337 6.463634 41 H 12.964231 5.796002 6.571739 6.158347 5.545973 42 H 11.835636 4.756170 3.632454 2.540780 6.741901 43 H 6.623134 5.156666 4.671497 5.291633 5.938288 44 H 11.136685 6.907494 4.774631 5.187816 7.120308 45 H 4.583693 6.828596 6.010755 7.074242 6.644166 46 H 4.597578 5.588906 4.280161 5.824744 3.959150 47 H 2.675653 8.947840 7.744589 9.086277 8.163111 48 H 2.675797 8.059326 6.514355 8.172772 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815211 0.000000 39 H 3.149858 4.689398 2.394781 0.000000 40 H 4.973087 6.181361 6.023015 4.948314 0.000000 41 H 4.518745 6.285506 4.734760 2.494156 4.297952 42 H 6.246250 7.042844 4.522386 5.255270 4.317014 43 H 6.830494 5.623954 6.644443 8.318927 9.355298 44 H 7.183230 8.308086 3.709127 4.560088 6.823403 45 H 7.949816 6.655649 7.499281 9.293986 11.201525 46 H 5.630123 5.099328 4.217408 5.943330 9.439503 47 H 9.706592 8.493275 8.834691 10.723932 13.291028 48 H 7.930828 7.348425 6.307379 8.008312 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043230 0.000000 43 H 10.463363 7.604936 0.000000 44 H 5.541764 4.166382 9.360438 0.000000 45 H 11.636929 9.362769 2.295599 10.334168 0.000000 46 H 8.425461 7.825593 4.765771 7.322240 4.294798 47 H 13.175189 11.234713 4.715169 11.495815 2.455000 48 H 10.459446 10.012134 6.316034 8.902849 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627302 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 3103.0273435172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9852234323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-85505.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 0.000003 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 4.22D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3341 2933. Error on total polarization charges = 0.01013 SCF Done: E(RwB97XD) = -1794.99558402 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 0.000000578 -0.000003416 -0.000002200 2 9 0.000000395 -0.000002216 -0.000000378 3 9 -0.000000323 0.000001935 0.000000403 4 8 -0.000000275 0.000001642 0.000000553 5 7 0.000000368 -0.000000848 0.000003262 6 7 -0.000000001 -0.000000421 -0.000001629 7 7 0.000000112 0.000000800 0.000003908 8 7 0.000000299 -0.000000762 0.000005494 9 7 -0.000000219 0.000001836 -0.000000535 10 6 0.000000026 0.000000205 0.000000137 11 6 0.000000033 -0.000000407 -0.000001788 12 6 0.000000291 -0.000001435 0.000001462 13 6 -0.000000033 0.000000593 0.000000402 14 6 -0.000000241 0.000001147 -0.000002935 15 6 0.000000188 -0.000001169 -0.000001805 16 6 0.000000065 -0.000000655 -0.000000029 17 6 -0.000000531 0.000002420 0.000000374 18 6 0.000000284 -0.000001506 -0.000001676 19 6 -0.000000074 -0.000000196 -0.000000123 20 6 -0.000000482 0.000002809 0.000000649 21 6 0.000000031 -0.000001521 0.000004019 22 6 0.000000435 -0.000003080 -0.000002090 23 6 -0.000000173 0.000001505 0.000000435 24 6 0.000000054 -0.000000750 -0.000001493 25 6 -0.000000049 0.000000423 0.000005395 26 6 0.000000241 -0.000001663 -0.000001910 27 6 -0.000000159 0.000000829 -0.000000744 28 6 0.000000195 -0.000000913 -0.000001855 29 6 -0.000000113 0.000001524 -0.000000510 30 6 -0.000000029 0.000000575 -0.000000974 31 6 -0.000000556 0.000001316 -0.000000599 32 1 0.000000146 -0.000001341 -0.000002115 33 1 0.000000274 -0.000001437 0.000001513 34 1 0.000000452 -0.000002483 0.000001115 35 1 -0.000000426 0.000002126 -0.000002660 36 1 -0.000000362 0.000001673 -0.000002970 37 1 -0.000000181 0.000000692 -0.000004312 38 1 -0.000000217 0.000001738 0.000001913 39 1 -0.000000551 0.000003332 0.000000761 40 1 0.000000229 -0.000001176 -0.000000213 41 1 -0.000000663 0.000004119 0.000000914 42 1 0.000000559 -0.000002816 0.000003630 43 1 0.000000666 -0.000004235 -0.000002240 44 1 -0.000000154 0.000001549 0.000006395 45 1 0.000000451 -0.000002935 -0.000002496 46 1 -0.000000299 0.000001567 -0.000000459 47 1 0.000000229 -0.000001737 -0.000002028 48 1 -0.000000493 0.000002763 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000091 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= 2.41D-11 DEPred=-4.65D-11 R=-5.19D-01 Trust test=-5.19D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00315 0.00421 0.00516 0.00653 0.00803 Eigenvalues --- 0.00909 0.01023 0.01232 0.01504 0.01628 Eigenvalues --- 0.01740 0.01894 0.01986 0.02101 0.02108 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02253 0.02265 Eigenvalues --- 0.02279 0.02287 0.02321 0.02351 0.02486 Eigenvalues --- 0.02536 0.02721 0.03360 0.03745 0.04003 Eigenvalues --- 0.05006 0.05289 0.05490 0.05615 0.05687 Eigenvalues --- 0.05781 0.06098 0.06623 0.06644 0.07196 Eigenvalues --- 0.07829 0.08573 0.08763 0.09331 0.12448 Eigenvalues --- 0.14707 0.15454 0.15512 0.15953 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16476 0.17124 Eigenvalues --- 0.17865 0.19659 0.21548 0.22001 0.22244 Eigenvalues --- 0.22860 0.23262 0.23348 0.24032 0.24232 Eigenvalues --- 0.24416 0.24762 0.24873 0.25041 0.25357 Eigenvalues --- 0.25829 0.25921 0.26409 0.27010 0.27617 Eigenvalues --- 0.28964 0.29669 0.30188 0.30930 0.32253 Eigenvalues --- 0.32781 0.32955 0.34333 0.34522 0.34531 Eigenvalues --- 0.34650 0.34692 0.34806 0.35137 0.35208 Eigenvalues --- 0.35479 0.35490 0.35578 0.35647 0.35663 Eigenvalues --- 0.35758 0.35792 0.36056 0.36082 0.36379 Eigenvalues --- 0.36736 0.40762 0.41904 0.42276 0.42700 Eigenvalues --- 0.43261 0.43640 0.44441 0.46054 0.46608 Eigenvalues --- 0.46747 0.46847 0.47603 0.47850 0.48001 Eigenvalues --- 0.48189 0.49318 0.50016 0.50526 0.52227 Eigenvalues --- 0.52646 0.53604 0.55488 0.56484 0.61487 Eigenvalues --- 0.64370 0.66119 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.44936366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14826012D-03 Quartic linear search produced a step of -0.75317. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00000 -0.00000 0.00000 0.00000 3.29788 R2 3.24210 -0.00000 -0.00000 -0.00000 -0.00000 3.24210 R3 2.55557 0.00000 -0.00000 0.00000 0.00000 2.55557 R4 2.53414 0.00000 0.00000 0.00000 0.00000 2.53414 R5 2.65812 0.00000 0.00000 -0.00000 -0.00000 2.65812 R6 1.83768 -0.00000 -0.00000 -0.00000 -0.00000 1.83768 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53328 0.00000 0.00000 0.00000 0.00000 2.53328 R10 2.45160 -0.00000 0.00000 -0.00000 -0.00000 2.45160 R11 2.60640 0.00000 0.00000 0.00000 0.00000 2.60640 R12 2.49803 -0.00000 -0.00000 -0.00000 -0.00000 2.49803 R13 2.50106 -0.00000 -0.00000 0.00000 0.00000 2.50106 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.19202 0.00000 0.00000 -0.00000 -0.00000 2.19202 R16 2.94495 0.00000 -0.00000 -0.00000 -0.00000 2.94495 R17 2.92716 0.00000 -0.00000 0.00000 0.00000 2.92716 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84876 -0.00000 0.00000 -0.00000 -0.00000 2.84876 R21 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R22 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R23 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R24 2.63402 0.00000 -0.00000 -0.00000 -0.00000 2.63402 R25 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R26 2.06080 0.00000 -0.00000 0.00000 0.00000 2.06080 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.62804 -0.00000 -0.00000 -0.00000 -0.00000 2.62804 R31 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R32 2.58423 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R35 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 -0.00000 0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64655 -0.00000 0.00000 -0.00000 0.00000 2.64655 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R43 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R47 2.64539 -0.00000 -0.00000 -0.00000 -0.00000 2.64539 R48 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R49 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71218 -0.00000 -0.00000 0.00000 0.00000 2.71218 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.87506 -0.00000 0.00000 0.00000 0.00000 1.87506 A3 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A5 2.26778 -0.00000 -0.00000 0.00000 0.00000 2.26778 A6 1.95235 -0.00000 0.00000 0.00000 0.00000 1.95235 A7 1.79212 -0.00000 -0.00000 0.00000 0.00000 1.79212 A8 1.79117 0.00000 -0.00000 0.00000 -0.00000 1.79117 A9 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A13 1.91067 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92120 0.00000 -0.00000 -0.00000 -0.00000 1.92120 A15 1.94501 0.00000 0.00000 -0.00000 -0.00000 1.94501 A16 1.96060 -0.00000 0.00000 -0.00000 -0.00000 1.96060 A17 1.85608 -0.00000 -0.00000 0.00000 0.00000 1.85608 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A20 1.87434 0.00000 -0.00000 0.00000 0.00000 1.87434 A21 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A22 1.89685 0.00000 -0.00000 -0.00000 -0.00000 1.89685 A23 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A24 1.90025 0.00000 -0.00000 0.00000 -0.00000 1.90025 A25 1.94863 0.00000 0.00000 -0.00000 0.00000 1.94863 A26 1.90717 -0.00000 0.00000 -0.00000 -0.00000 1.90717 A27 2.14481 0.00000 -0.00000 0.00000 -0.00000 2.14481 A28 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A29 2.03141 -0.00000 -0.00000 0.00000 -0.00000 2.03141 A30 1.92557 -0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.91851 -0.00000 -0.00000 0.00000 0.00000 1.91851 A33 1.90023 -0.00000 -0.00000 -0.00000 -0.00000 1.90023 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A36 1.98578 0.00000 -0.00000 -0.00000 -0.00000 1.98578 A37 2.11339 0.00000 -0.00000 0.00000 -0.00000 2.11339 A38 2.18397 -0.00000 0.00000 -0.00000 0.00000 2.18397 A39 2.08223 -0.00000 -0.00000 0.00000 -0.00000 2.08223 A40 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 2.13256 -0.00000 -0.00000 -0.00000 -0.00000 2.13256 A43 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 A44 2.09061 0.00000 -0.00000 0.00000 0.00000 2.09061 A45 2.00374 -0.00000 -0.00000 -0.00000 -0.00000 2.00374 A46 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A47 2.20563 0.00000 0.00000 0.00000 0.00000 2.20563 A48 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11172 -0.00000 -0.00000 -0.00000 -0.00000 2.11172 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A52 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A53 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A54 1.92763 -0.00000 -0.00000 0.00000 0.00000 1.92763 A55 2.14142 -0.00000 -0.00000 -0.00000 -0.00000 2.14142 A56 2.21411 0.00000 0.00000 -0.00000 -0.00000 2.21411 A57 1.92098 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -0.88771 D46 -2.97184 -0.00000 0.00000 -0.00001 -0.00000 -2.97184 D47 1.20420 -0.00000 0.00000 -0.00001 -0.00000 1.20419 D48 -3.07063 -0.00000 -0.00001 -0.00001 -0.00002 -3.07065 D49 0.06471 -0.00000 -0.00001 -0.00001 -0.00002 0.06469 D50 1.14977 -0.00000 -0.00001 -0.00001 -0.00001 1.14975 D51 -1.99807 -0.00000 -0.00001 -0.00001 -0.00002 -1.99809 D52 -0.96891 -0.00000 -0.00001 -0.00001 -0.00002 -0.96893 D53 2.16643 -0.00000 -0.00001 -0.00001 -0.00002 2.16641 D54 1.11855 -0.00000 -0.00000 -0.00002 -0.00003 1.11853 D55 -0.98377 0.00000 -0.00000 -0.00002 -0.00003 -0.98379 D56 -3.07158 -0.00000 -0.00000 -0.00002 -0.00003 -3.07160 D57 -1.07226 0.00000 -0.00000 -0.00002 -0.00002 -1.07229 D58 3.10860 0.00000 -0.00000 -0.00002 -0.00002 3.10858 D59 1.02079 0.00000 -0.00000 -0.00002 -0.00002 1.02077 D60 -3.12403 -0.00000 -0.00000 -0.00002 -0.00003 -3.12405 D61 1.05684 -0.00000 -0.00000 -0.00002 -0.00003 1.05682 D62 -1.03097 -0.00000 -0.00000 -0.00002 -0.00003 -1.03099 D63 1.93016 -0.00000 -0.00001 0.00001 0.00000 1.93016 D64 -1.22182 -0.00000 -0.00001 0.00001 0.00000 -1.22182 D65 -2.17107 -0.00000 -0.00000 0.00000 -0.00000 -2.17107 D66 0.96014 -0.00000 -0.00000 0.00000 -0.00000 0.96014 D67 -0.10462 -0.00000 -0.00001 0.00000 -0.00000 -0.10462 D68 3.02659 -0.00000 -0.00001 0.00000 -0.00000 3.02659 D69 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D70 3.13105 0.00000 0.00000 -0.00000 -0.00000 3.13105 D71 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D73 -3.13298 0.00000 -0.00000 0.00000 0.00000 -3.13297 D74 0.01608 -0.00000 -0.00000 0.00000 0.00000 0.01608 D75 0.00276 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13137 -0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D77 3.13841 -0.00000 -0.00000 -0.00000 -0.00001 3.13840 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00290 -0.00000 -0.00000 0.00000 -0.00000 0.00290 D80 -3.13715 -0.00000 -0.00000 0.00000 0.00000 -3.13715 D81 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D82 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D83 3.13449 0.00000 -0.00000 0.00000 -0.00000 3.13449 D84 -0.00680 0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D85 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D86 -3.12330 -0.00000 -0.00000 -0.00000 -0.00000 -3.12330 D87 3.13045 0.00000 0.00000 -0.00001 -0.00000 3.13045 D88 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D89 -2.92651 -0.00000 -0.00001 -0.00001 -0.00002 -2.92654 D90 0.21672 -0.00000 -0.00001 -0.00001 -0.00002 0.21670 D91 0.22981 -0.00000 -0.00001 -0.00001 -0.00003 0.22978 D92 -2.91014 -0.00000 -0.00001 -0.00001 -0.00002 -2.91017 D93 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14071 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D100 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D101 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D102 0.02417 -0.00000 -0.00000 0.00000 -0.00000 0.02417 D103 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00937 D104 -3.11906 -0.00000 -0.00000 -0.00000 -0.00000 -3.11906 D105 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D106 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D107 -0.00725 0.00000 0.00000 -0.00000 0.00000 -0.00725 D108 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D109 -0.00522 -0.00000 0.00000 0.00000 0.00000 -0.00522 D110 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.12342 -0.00000 0.00000 0.00000 0.00000 3.12342 D112 -0.01146 -0.00000 0.00000 0.00000 0.00000 -0.01146 D113 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D118 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D119 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D120 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D121 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D122 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D123 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.134958D-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) 1.7452 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3524 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4066 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3534 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4496 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3406 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2973 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3792 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3235 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3553 -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) 1.0934 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0917 -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) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -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) 1.4005 -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) 1.0843 -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) 1.3993 -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) 89.4904 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.433 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1762 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4919 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9342 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8613 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6811 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6267 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4613 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9576 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.542 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2921 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4737 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0766 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4409 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3341 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3457 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3455 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7612 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3918 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7019 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6812 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6042 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8762 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6481 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2731 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8885 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7192 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3914 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3271 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5022 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9226 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8753 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7483 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4166 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7768 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0883 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1325 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3032 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0163 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6796 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1868 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0286 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7833 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8057 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8164 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3731 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2591 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9926 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7482 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3934 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4711 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1355 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4453 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6942 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8594 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0641 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9476 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9827 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5036 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4071 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0893 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5253 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4412 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0334 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7473 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6763 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5756 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7358 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4216 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8384 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7465 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0382 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2152 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.666 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2712 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0616 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6554 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3154 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0291 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1609 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8889 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.95 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9932 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9653 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.394 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8622 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3047 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9047 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.8653 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.3629 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.7232 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0269 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5688 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.9114 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6177 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8359 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0368 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.434 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.2159 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9228 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4459 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5429 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8258 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3632 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.8064 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.121 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1305 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.047 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6474 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8267 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5611 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4826 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8296 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7213 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6922 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.0983 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3678 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9544 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2551 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3708 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2158 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0063 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.5081 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9037 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6346 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7638 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.8243 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9066 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8621 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2739 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9952 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.9351 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.7066 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.876 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4823 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.5156 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.1262 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0868 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3672 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9899 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4376 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1084 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4857 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.995 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5511 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0716 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.59 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0051 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.393 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.012 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9942 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4108 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2476 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3959 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9038 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2602 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5062 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9214 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.158 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4144 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8172 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0941 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1661 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7452 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0277 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9546 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5928 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3895 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1758 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9519 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3613 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2336 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6782 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4159 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1656 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7402 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.982 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0387 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0714 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9493 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8896 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1313 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1279 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8512 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3693 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3847 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.537 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7091 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4926 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3646 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4156 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7272 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2989 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9144 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9589 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6566 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0585 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8273 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.914 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0282 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0664 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9024 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5499 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2861 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1859 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9782 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.928 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762554 -1.702640 2.596024 2 9 0 -3.549742 -0.996907 1.767332 3 9 0 -6.992070 -0.956236 -1.398028 4 8 0 -0.814856 0.235593 -1.266432 5 7 0 -2.117989 2.018919 0.700408 6 7 0 1.555444 -1.053184 0.250007 7 7 0 -1.848168 2.725551 -0.421937 8 7 0 -3.657541 3.572046 0.623993 9 7 0 8.632056 0.992284 -1.669883 10 6 0 -1.513918 -0.222740 -0.135142 11 6 0 -0.878891 -1.581464 0.288210 12 6 0 -1.366031 0.817226 1.003263 13 6 0 -2.998720 -0.432974 -0.467663 14 6 0 -0.818774 -2.562059 -0.887488 15 6 0 0.489167 -1.409260 0.897562 16 6 0 -3.943090 -0.804511 0.487834 17 6 0 -3.470892 -0.248775 -1.767169 18 6 0 2.658561 -0.984800 1.075104 19 6 0 -5.286275 -0.986573 0.208985 20 6 0 -4.810130 -0.420916 -2.100108 21 6 0 -3.202397 2.529639 1.300668 22 6 0 2.416981 -1.301283 2.383376 23 6 0 -5.695605 -0.786903 -1.100030 24 6 0 3.953516 -0.574083 0.498794 25 6 0 -2.798456 3.644446 -0.421792 26 6 0 5.151760 -0.726329 1.207613 27 6 0 3.989662 -0.017001 -0.785362 28 6 0 6.357022 -0.323115 0.655852 29 6 0 5.189565 0.387713 -1.348621 30 6 0 6.378879 0.237076 -0.626867 31 6 0 7.624960 0.654468 -1.203875 32 1 0 -1.530685 -1.998299 1.060823 33 1 0 -0.311713 1.081034 1.105859 34 1 0 -1.733443 0.429165 1.952130 35 1 0 -0.159699 -2.178723 -1.667186 36 1 0 -1.814757 -2.714483 -1.309964 37 1 0 -0.436481 -3.527469 -0.547860 38 1 0 -1.011854 1.182590 -1.366735 39 1 0 -2.757869 0.030819 -2.532854 40 1 0 -5.983278 -1.271796 0.986484 41 1 0 -5.164109 -0.275498 -3.113363 42 1 0 -3.611521 2.120423 2.212955 43 1 0 3.101841 -1.308155 3.218275 44 1 0 -2.866357 4.390508 -1.200282 45 1 0 5.152427 -1.174168 2.195083 46 1 0 3.063241 0.096702 -1.335565 47 1 0 7.280163 -0.445762 1.210608 48 1 0 5.209112 0.820719 -2.342264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447548 0.000000 3 F 8.754642 4.676620 0.000000 4 O 4.600385 4.266424 6.292515 0.000000 5 N 5.073548 3.504776 6.083720 2.957510 0.000000 6 N 2.560130 5.326196 8.705482 3.094973 4.809863 7 N 5.960943 4.641653 6.400628 2.825029 1.353436 8 N 7.158804 4.711070 5.976035 4.773519 2.188211 9 N 9.348243 12.812788 15.747507 9.485753 11.056027 10 C 3.851194 2.891941 5.669484 1.406618 2.467404 11 C 2.834613 3.108529 6.372226 2.392219 3.829887 12 C 3.662989 2.939978 6.368962 2.406991 1.449562 13 C 5.014521 2.369989 4.133549 2.419561 2.855146 14 C 3.920976 4.117761 6.399133 2.823202 5.019435 15 C 1.745161 4.152025 7.838614 3.014778 4.311443 16 C 5.233946 1.352351 3.588283 3.734315 3.368670 17 C 6.250859 3.613670 3.610466 2.745883 3.614100 18 C 2.534430 6.246787 9.962523 4.363115 5.654923 19 C 6.542097 2.333259 2.343746 4.864579 4.394602 20 C 7.399411 4.108216 2.353794 4.133792 4.587299 21 C 5.942303 3.574206 5.813425 4.189630 1.340555 22 C 1.715644 6.006158 10.146345 5.111541 5.867033 23 C 7.497147 3.587561 1.341007 4.989478 4.890149 24 C 3.981741 7.621473 11.115298 5.148687 6.605110 25 C 7.097841 5.186410 6.301247 4.033406 2.089188 26 C 4.705954 8.723682 12.422352 6.530444 7.787354 27 C 4.968841 8.019917 11.038839 4.835145 6.607260 28 C 6.079920 9.991664 13.521003 7.446016 8.792776 29 C 6.287148 9.380929 12.255647 6.006911 7.762712 30 C 6.759633 10.287488 13.446225 7.222110 8.782561 31 C 8.190715 11.680286 14.706789 8.450436 10.020632 32 H 2.775464 2.361891 6.079356 3.304361 4.075889 33 H 3.335189 3.903872 7.419372 2.568207 2.075247 34 H 3.345025 2.316630 6.387179 3.352672 2.059612 35 H 4.387730 4.968400 6.946094 2.533527 5.201981 36 H 4.787808 3.928103 5.468433 3.115229 5.151567 37 H 3.827753 4.632089 7.092938 3.849695 5.928580 38 H 5.213112 4.584043 6.351263 0.972456 2.489188 39 H 6.457836 4.491645 4.493392 2.328316 3.849152 40 H 6.948560 2.570483 2.608282 5.836132 5.084399 41 H 8.352196 5.191126 2.597541 4.752722 5.393334 42 H 5.821949 3.149626 5.825216 4.845622 2.128084 43 H 2.452566 6.815106 11.105006 6.151120 6.682493 44 H 8.044090 6.188536 6.756352 4.634258 3.130033 45 H 4.439710 8.714479 12.666758 7.041164 8.080149 46 H 4.897775 7.386169 10.110483 3.881200 5.889419 47 H 6.780734 10.858201 14.517651 8.492897 9.729348 48 H 7.108158 9.844291 12.366002 6.147193 8.023711 6 7 8 9 10 6 N 0.000000 7 N 5.129807 0.000000 8 N 6.979100 2.254852 0.000000 9 N 7.612382 10.695638 12.765236 0.000000 10 C 3.202960 2.981006 4.424004 10.333078 0.000000 11 C 2.491290 4.471486 5.864497 10.045717 1.558402 12 C 3.549767 2.430094 3.603318 10.350754 1.548989 13 C 4.651894 3.361865 4.203087 11.779289 1.536036 14 C 3.034387 5.406959 6.926068 10.127373 2.553754 15 C 1.297330 4.929591 6.487175 8.869376 2.546891 16 C 5.509290 4.204488 4.387975 12.884817 2.574380 17 C 5.475410 3.645476 4.511227 12.166800 2.548321 18 C 1.379249 6.026478 7.801378 6.864872 4.410783 19 C 6.842166 5.098873 4.858603 14.183299 3.864265 20 C 6.814935 4.635702 4.969199 13.523114 3.842575 21 C 6.047938 2.199929 1.323503 12.298045 3.533851 22 C 2.314101 6.502051 7.984021 7.766371 4.791466 23 C 7.380461 5.253562 5.111399 14.448948 4.328487 24 C 2.458086 6.737571 8.668002 5.389378 5.515265 25 C 6.440146 1.321899 1.355336 11.800352 4.085014 26 C 3.735951 7.973073 9.819390 4.831778 6.818200 27 C 2.840965 6.460180 8.564302 4.832479 5.545674 28 C 4.873691 8.819361 10.745453 3.509287 7.911222 29 C 4.223580 7.473548 9.607418 3.509909 6.839727 30 C 5.069438 8.597604 10.649714 2.595193 7.921456 31 C 6.470616 9.728359 11.796110 1.159968 9.242877 32 H 3.327891 4.961263 5.978552 10.939911 2.140846 33 H 2.962034 2.720163 4.199036 9.365022 2.164534 34 H 3.988904 3.304957 3.917117 10.994528 2.197697 35 H 2.807878 5.334180 7.110257 9.346135 2.829653 36 H 4.068375 5.512139 6.830556 11.090787 2.771190 37 H 3.275125 6.411627 7.883627 10.194384 3.500348 38 H 3.768760 1.993186 4.083156 9.650550 1.934901 39 H 5.246336 3.541907 4.828601 11.462963 2.713067 40 H 7.577765 5.921281 5.385467 15.026322 4.725859 41 H 7.554432 5.219725 5.571461 13.929289 4.711314 42 H 6.373576 3.227732 2.152703 12.893964 3.924782 43 H 3.356631 7.350137 8.731318 7.731066 5.807647 44 H 7.161664 2.101098 2.150310 11.999248 4.923990 45 H 4.090996 8.430002 10.129680 5.633764 7.125680 46 H 2.471787 5.645131 7.815805 5.650268 4.742725 47 H 5.836448 9.800451 11.667059 3.491822 8.899249 48 H 4.855993 7.557860 9.746078 3.492574 7.152575 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526668 2.528299 0.000000 14 C 1.532137 3.910754 3.075942 0.000000 15 C 1.507497 2.900029 3.870701 2.495207 0.000000 16 C 3.167463 3.088192 1.393862 3.839510 4.492048 17 C 3.566387 3.638968 1.394844 3.627513 4.912187 18 C 3.672707 4.410192 5.889776 4.293177 2.217647 19 C 4.448057 4.387810 2.448925 4.862404 5.831683 20 C 4.744005 4.798513 2.438489 4.688909 6.168095 21 C 4.829588 2.528447 3.456234 6.032833 5.413414 22 C 3.915481 4.550161 6.181601 4.770556 2.436343 23 C 5.075359 5.073685 2.792551 5.194212 6.529097 24 C 4.940782 5.521577 7.020508 5.352437 3.585841 25 C 5.612395 3.475025 4.082593 6.531211 6.171637 26 C 6.159976 6.701188 8.326039 6.588370 4.722531 27 C 5.225219 5.707764 7.007956 5.441397 4.126026 28 C 7.353709 7.814513 9.423601 7.673774 5.972425 29 C 6.586580 6.977943 8.276329 6.709242 5.510735 30 C 7.537883 7.935838 9.402854 7.727178 6.302620 31 C 8.918587 9.259367 10.704537 9.041172 7.719751 32 H 1.093397 2.820922 2.634700 2.149549 2.110313 33 H 2.842383 1.091654 3.462397 4.183619 2.624187 34 H 2.746182 1.089004 2.863496 4.224626 3.071141 35 H 2.167379 4.190734 3.542109 1.090530 2.755184 36 H 2.171114 4.245626 2.704908 1.092567 3.447440 37 H 2.163717 4.705998 4.018382 1.092479 2.726331 38 H 3.224363 2.424010 2.714039 3.780126 3.754702 39 H 3.753454 3.880692 2.130287 3.631850 4.938099 40 H 5.161226 5.067865 3.424289 5.643461 6.474515 41 H 5.624886 5.706667 3.422490 5.391180 7.023707 42 H 4.987573 2.864245 3.752476 6.271987 5.568174 43 H 4.950375 5.420831 7.181151 5.813844 3.495998 44 H 6.467618 4.458131 4.880597 7.254558 7.021239 45 H 6.338679 6.919276 8.607020 6.861758 4.846115 46 H 4.581844 5.060408 6.146640 4.726502 3.725673 47 H 8.289197 8.740412 10.414998 8.629802 6.866145 48 H 7.053628 7.377335 8.512014 7.063637 6.143872 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.630172 6.796354 0.000000 19 C 1.383853 2.783011 7.991907 0.000000 20 C 2.756148 1.390698 8.135188 2.424581 0.000000 21 C 3.510823 4.147686 6.837615 4.230611 4.780781 22 C 6.655100 7.280236 1.367515 8.010441 8.550310 23 C 2.364938 2.384115 8.634955 1.385980 1.384979 24 C 7.899975 7.769314 1.475714 9.253534 9.142169 25 C 4.683036 4.173653 7.310926 5.294664 4.836399 26 C 9.123622 9.133866 2.510061 10.488925 10.501121 27 C 8.072779 7.528448 2.483908 9.379329 8.906630 28 C 10.312724 10.122472 3.780504 11.670742 11.502615 29 C 9.391451 8.693895 3.763538 10.679795 10.060444 30 C 10.434103 9.927453 4.269714 11.758902 11.304748 31 C 11.781777 11.146796 5.704916 13.091569 12.513639 32 H 2.751935 3.850036 4.310124 3.981667 4.820206 33 H 4.138131 4.472481 3.618168 5.461286 5.724494 34 H 2.923809 4.160711 4.696612 4.203033 5.158418 35 H 4.565810 3.833888 4.109525 5.587757 4.990373 36 H 3.377851 3.005252 5.356391 4.164651 3.854483 37 H 4.558889 4.630787 4.321859 5.527157 5.584706 38 H 3.997516 2.873329 4.912443 5.045675 4.187597 39 H 3.350683 1.082981 6.586847 3.865955 2.145486 40 H 2.151598 3.865393 8.647057 1.082437 3.409887 41 H 3.839187 2.163316 8.901715 3.399786 1.083112 42 H 3.411923 4.634033 7.088797 4.058833 5.147580 43 H 7.572320 8.317317 2.212293 8.917384 9.574534 44 H 5.567523 4.712724 8.037165 6.062594 5.266664 45 H 9.261737 9.535063 2.740362 10.627619 10.875137 46 H 7.295591 6.557479 2.672965 8.559997 7.927322 47 H 11.252222 11.157559 4.654904 12.617887 12.535415 48 H 9.716668 8.764532 4.630725 10.951180 10.098788 21 22 23 24 25 21 C 0.000000 22 C 6.886626 0.000000 23 C 4.793630 8.843797 0.000000 24 C 7.841121 2.537993 9.782999 0.000000 25 C 2.091132 7.715568 5.337634 8.014524 0.000000 26 C 8.966711 3.031832 11.090275 1.400496 9.217622 27 C 7.909653 3.763456 9.720914 1.400251 7.721200 28 C 9.996823 4.411924 12.188684 2.421671 10.036215 29 C 9.057130 4.946486 10.951185 2.421943 8.676048 30 C 10.038529 5.208142 12.127060 2.794186 9.791614 31 C 11.270344 6.619394 13.398723 4.229411 10.871947 32 H 4.832635 4.221261 4.845960 5.693921 5.970424 33 H 3.239206 3.840997 6.110763 4.615205 3.884416 34 H 2.644658 4.517348 5.147157 5.954846 4.136157 35 H 6.343094 4.880187 5.736296 4.917812 6.513321 36 H 6.020113 5.791847 4.338274 6.412948 6.495575 37 H 6.910564 4.657284 5.956003 5.393520 7.551899 38 H 3.705139 5.655958 5.087981 5.587575 3.185216 39 H 4.597564 7.261052 3.369265 7.389147 4.185276 40 H 4.720479 8.515663 2.161347 9.973190 6.024598 41 H 5.585766 9.420153 2.144185 9.811622 5.311010 42 H 1.080328 6.933971 4.875635 8.211486 3.150494 43 H 7.625569 1.079879 9.813996 2.942752 8.520086 44 H 3.135364 8.552938 5.900871 8.604922 1.080400 45 H 9.182660 2.744864 11.344053 2.162148 9.658345 46 H 7.219912 4.025237 8.806453 2.146489 6.912378 47 H 10.897026 5.075218 13.184307 3.404368 10.998776 48 H 9.324422 5.884773 11.092360 3.404938 8.705331 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385525 2.788403 0.000000 29 C 2.788700 1.385937 2.426137 0.000000 30 C 2.408171 2.407910 1.399878 1.399316 0.000000 31 C 3.720026 3.720405 2.453960 2.454233 1.435226 32 H 6.804008 6.148835 8.073795 7.527300 8.390852 33 H 5.755558 4.825373 6.829800 6.063764 6.962659 34 H 7.021074 6.359784 8.228115 7.669727 8.514569 35 H 6.211723 4.761077 7.162920 5.941608 7.047790 36 H 7.669635 6.422064 8.738480 7.660656 8.735788 37 H 6.492804 5.654249 7.607134 6.900888 7.786345 38 H 6.947040 5.176116 7.788346 6.252181 7.487612 39 H 8.782175 6.970308 9.663040 8.043102 9.335711 40 H 11.150583 10.206541 12.381127 11.534258 12.557967 41 H 11.193357 9.448701 12.122116 10.523913 11.818882 42 H 9.268754 8.446092 10.381103 9.651230 10.555552 43 H 2.929753 4.299350 4.258229 5.300103 5.283165 44 H 9.811736 8.161084 10.523031 8.996791 10.151561 45 H 1.084278 3.402074 2.131800 3.872814 3.385143 46 H 3.392203 1.083471 3.871818 2.146185 3.393436 47 H 2.146818 3.872353 1.083968 3.408068 2.157520 48 H 3.872760 2.147738 3.408041 1.084068 2.156752 31 32 33 34 35 31 C 0.000000 32 H 9.797544 0.000000 33 H 8.276933 3.312131 0.000000 34 H 9.878807 2.593862 1.778320 0.000000 35 H 8.297140 3.058463 4.282395 4.730454 0.000000 36 H 10.023440 2.492839 4.743553 4.531047 1.775913 37 H 9.105261 2.474571 4.897821 4.856646 1.774434 38 H 8.654478 4.034883 2.571814 3.478965 3.480641 39 H 10.486099 4.305556 4.508532 4.617706 3.518799 40 H 13.917339 4.512086 6.141393 4.678337 6.463634 41 H 12.964231 5.796002 6.571739 6.158347 5.545973 42 H 11.835636 4.756170 3.632454 2.540780 6.741901 43 H 6.623134 5.156666 4.671497 5.291633 5.938288 44 H 11.136685 6.907494 4.774631 5.187816 7.120308 45 H 4.583693 6.828596 6.010755 7.074242 6.644166 46 H 4.597578 5.588906 4.280161 5.824744 3.959150 47 H 2.675653 8.947840 7.744589 9.086277 8.163111 48 H 2.675797 8.059326 6.514355 8.172772 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772397 0.000000 38 H 3.979328 4.815211 0.000000 39 H 3.149858 4.689398 2.394781 0.000000 40 H 4.973087 6.181361 6.023015 4.948314 0.000000 41 H 4.518745 6.285506 4.734760 2.494156 4.297952 42 H 6.246250 7.042844 4.522386 5.255270 4.317014 43 H 6.830494 5.623954 6.644443 8.318927 9.355298 44 H 7.183230 8.308086 3.709127 4.560088 6.823403 45 H 7.949816 6.655649 7.499281 9.293986 11.201525 46 H 5.630123 5.099328 4.217408 5.943330 9.439503 47 H 9.706592 8.493275 8.834691 10.723932 13.291028 48 H 7.930828 7.348425 6.307379 8.008312 11.862916 41 42 43 44 45 41 H 0.000000 42 H 6.043230 0.000000 43 H 10.463363 7.604936 0.000000 44 H 5.541764 4.166382 9.360438 0.000000 45 H 11.636929 9.362769 2.295599 10.334168 0.000000 46 H 8.425461 7.825593 4.765771 7.322240 4.294798 47 H 13.175189 11.234713 4.715169 11.495815 2.455000 48 H 10.459446 10.012134 6.316034 8.902849 4.956844 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478387 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833686 0.0627302 0.0596714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08861 -24.85718 -24.84655 -19.27794 -14.55691 Alpha occ. eigenvalues -- -14.49440 -14.46410 -14.46255 -14.45655 -10.40457 Alpha occ. eigenvalues -- -10.40058 -10.38866 -10.37863 -10.37821 -10.35977 Alpha occ. eigenvalues -- -10.35709 -10.35456 -10.35258 -10.35122 -10.34159 Alpha occ. eigenvalues -- -10.33736 -10.33090 -10.33029 -10.32940 -10.32484 Alpha occ. eigenvalues -- -10.32216 -10.32200 -10.32024 -10.31787 -10.31473 Alpha occ. eigenvalues -- -10.29189 -8.10823 -6.05727 -6.05360 -6.05063 Alpha occ. eigenvalues -- -1.34384 -1.33653 -1.20232 -1.14352 -1.08240 Alpha occ. eigenvalues -- -1.02027 -1.01884 -0.98453 -0.98363 -0.95891 Alpha occ. eigenvalues -- -0.92943 -0.91094 -0.90160 -0.87450 -0.86840 Alpha occ. eigenvalues -- -0.86693 -0.84683 -0.82995 -0.77261 -0.75544 Alpha occ. eigenvalues -- -0.73718 -0.73634 -0.73464 -0.72356 -0.70361 Alpha occ. eigenvalues -- -0.69664 -0.68349 -0.66130 -0.65503 -0.64122 Alpha occ. eigenvalues -- -0.63601 -0.63151 -0.61376 -0.61017 -0.59150 Alpha occ. eigenvalues -- -0.58669 -0.57796 -0.56958 -0.56612 -0.56048 Alpha occ. eigenvalues -- -0.55660 -0.54796 -0.54018 -0.53743 -0.53101 Alpha occ. eigenvalues -- -0.52696 -0.52441 -0.52218 -0.51902 -0.51299 Alpha occ. eigenvalues -- -0.50297 -0.49422 -0.48999 -0.47974 -0.47690 Alpha occ. eigenvalues -- -0.46523 -0.46322 -0.45800 -0.45377 -0.45021 Alpha occ. eigenvalues -- -0.44899 -0.44624 -0.44340 -0.44045 -0.43207 Alpha occ. eigenvalues -- -0.42260 -0.41307 -0.38807 -0.37993 -0.37783 Alpha occ. eigenvalues -- -0.37541 -0.36369 -0.35896 -0.35435 -0.34955 Alpha occ. eigenvalues -- -0.34195 -0.32679 -0.30314 Alpha virt. eigenvalues -- -0.00103 0.03769 0.05109 0.05320 0.06199 Alpha virt. eigenvalues -- 0.06852 0.08485 0.10535 0.11032 0.11669 Alpha virt. eigenvalues -- 0.15624 0.16246 0.17393 0.18089 0.18166 Alpha virt. eigenvalues -- 0.19755 0.20184 0.20662 0.21141 0.22257 Alpha virt. eigenvalues -- 0.22275 0.22873 0.22965 0.23320 0.24259 Alpha virt. eigenvalues -- 0.24700 0.24942 0.25090 0.25814 0.26018 Alpha virt. eigenvalues -- 0.26498 0.27409 0.27823 0.28261 0.28708 Alpha virt. eigenvalues -- 0.29248 0.29713 0.30048 0.31113 0.32112 Alpha virt. eigenvalues -- 0.32767 0.33012 0.33559 0.34477 0.34926 Alpha virt. eigenvalues -- 0.36498 0.37548 0.37960 0.37983 0.39794 Alpha virt. eigenvalues -- 0.40467 0.41020 0.42058 0.42992 0.44418 Alpha virt. eigenvalues -- 0.45260 0.45813 0.46588 0.47825 0.48037 Alpha virt. eigenvalues -- 0.51073 0.51508 0.51863 0.53020 0.56088 Alpha virt. eigenvalues -- 0.56361 0.57603 0.57800 0.58549 0.59532 Alpha virt. eigenvalues -- 0.59600 0.59827 0.60220 0.60866 0.61864 Alpha virt. eigenvalues -- 0.61980 0.62491 0.62648 0.62874 0.64018 Alpha virt. eigenvalues -- 0.64356 0.65108 0.65367 0.66129 0.66210 Alpha virt. eigenvalues -- 0.66403 0.66685 0.67203 0.67502 0.67921 Alpha virt. eigenvalues -- 0.68844 0.68914 0.69718 0.69909 0.70875 Alpha virt. eigenvalues -- 0.71351 0.72702 0.72983 0.73145 0.73372 Alpha virt. eigenvalues -- 0.73887 0.74204 0.74307 0.74616 0.75767 Alpha virt. eigenvalues -- 0.76548 0.77777 0.78724 0.79824 0.80376 Alpha virt. eigenvalues -- 0.80515 0.81680 0.82481 0.82571 0.83986 Alpha virt. eigenvalues -- 0.84625 0.85230 0.86117 0.86517 0.86916 Alpha virt. eigenvalues -- 0.87114 0.87705 0.88066 0.88714 0.89203 Alpha virt. eigenvalues -- 0.89588 0.90363 0.90694 0.91026 0.91695 Alpha virt. eigenvalues -- 0.91969 0.92300 0.92364 0.93655 0.94175 Alpha virt. eigenvalues -- 0.94818 0.94874 0.95933 0.96161 0.96252 Alpha virt. eigenvalues -- 0.97069 0.97464 0.97970 0.98544 0.99417 Alpha virt. eigenvalues -- 1.00253 1.01151 1.01732 1.02884 1.03687 Alpha virt. eigenvalues -- 1.03729 1.04496 1.06067 1.06166 1.06738 Alpha virt. eigenvalues -- 1.07374 1.07809 1.08381 1.09875 1.10652 Alpha virt. eigenvalues -- 1.11929 1.12670 1.13003 1.15069 1.16697 Alpha virt. eigenvalues -- 1.17615 1.19432 1.20409 1.21283 1.21740 Alpha virt. eigenvalues -- 1.23068 1.23785 1.24534 1.24904 1.25798 Alpha virt. eigenvalues -- 1.26832 1.27451 1.29112 1.29819 1.30129 Alpha virt. eigenvalues -- 1.31029 1.31229 1.31844 1.33715 1.35256 Alpha virt. eigenvalues -- 1.35773 1.36757 1.37308 1.39015 1.39431 Alpha virt. eigenvalues -- 1.40379 1.40967 1.42644 1.43242 1.44158 Alpha virt. eigenvalues -- 1.44709 1.45265 1.45463 1.46000 1.46261 Alpha virt. eigenvalues -- 1.46424 1.47193 1.47790 1.48285 1.49617 Alpha virt. eigenvalues -- 1.50948 1.51324 1.51557 1.52724 1.53473 Alpha virt. eigenvalues -- 1.54112 1.55665 1.56469 1.57220 1.58415 Alpha virt. eigenvalues -- 1.59798 1.60043 1.60336 1.61456 1.62324 Alpha virt. eigenvalues -- 1.65261 1.66960 1.68730 1.70623 1.71313 Alpha virt. eigenvalues -- 1.72620 1.74047 1.75776 1.76815 1.78619 Alpha virt. eigenvalues -- 1.80261 1.81443 1.83267 1.83320 1.83607 Alpha virt. eigenvalues -- 1.84498 1.85245 1.85518 1.86539 1.87919 Alpha virt. eigenvalues -- 1.88462 1.88801 1.89241 1.89787 1.90097 Alpha virt. eigenvalues -- 1.90476 1.91360 1.93163 1.93842 1.94370 Alpha virt. eigenvalues -- 1.95348 1.96644 1.97261 1.98302 1.99618 Alpha virt. eigenvalues -- 1.99980 2.00559 2.00720 2.01391 2.01715 Alpha virt. eigenvalues -- 2.01971 2.02387 2.03538 2.04133 2.04853 Alpha virt. eigenvalues -- 2.05050 2.05952 2.06467 2.06952 2.08416 Alpha virt. eigenvalues -- 2.09027 2.09173 2.10540 2.12111 2.13488 Alpha virt. eigenvalues -- 2.13725 2.14482 2.14814 2.15013 2.16681 Alpha virt. eigenvalues -- 2.16986 2.17901 2.18863 2.19337 2.20436 Alpha virt. eigenvalues -- 2.20725 2.21373 2.23070 2.23811 2.24524 Alpha virt. eigenvalues -- 2.26244 2.26966 2.28982 2.30058 2.31028 Alpha virt. eigenvalues -- 2.31838 2.32819 2.33128 2.33987 2.34276 Alpha virt. eigenvalues -- 2.35559 2.35763 2.36365 2.36895 2.37612 Alpha virt. eigenvalues -- 2.38472 2.39288 2.39607 2.40906 2.41697 Alpha virt. eigenvalues -- 2.43401 2.43815 2.44158 2.45554 2.46337 Alpha virt. eigenvalues -- 2.47266 2.48443 2.48568 2.49420 2.49693 Alpha virt. eigenvalues -- 2.50672 2.52466 2.53711 2.54219 2.55018 Alpha virt. eigenvalues -- 2.56379 2.57211 2.57449 2.58222 2.58699 Alpha virt. eigenvalues -- 2.58944 2.61003 2.61785 2.62342 2.64192 Alpha virt. eigenvalues -- 2.64737 2.65710 2.66359 2.66654 2.67101 Alpha virt. eigenvalues -- 2.67364 2.67863 2.68471 2.69568 2.69967 Alpha virt. eigenvalues -- 2.70301 2.72497 2.73173 2.74277 2.74475 Alpha virt. eigenvalues -- 2.75462 2.76973 2.77618 2.78365 2.78583 Alpha virt. eigenvalues -- 2.80289 2.81630 2.83233 2.84126 2.84770 Alpha virt. eigenvalues -- 2.85492 2.86507 2.88029 2.88743 2.90526 Alpha virt. eigenvalues -- 2.91686 2.91856 2.92731 2.94606 2.97317 Alpha virt. eigenvalues -- 2.98499 3.00088 3.00140 3.02082 3.03183 Alpha virt. eigenvalues -- 3.05657 3.06307 3.10275 3.13214 3.13975 Alpha virt. eigenvalues -- 3.14321 3.15584 3.17645 3.19075 3.21397 Alpha virt. eigenvalues -- 3.22571 3.26430 3.27751 3.27992 3.28473 Alpha virt. eigenvalues -- 3.32731 3.34277 3.34916 3.39690 3.40674 Alpha virt. eigenvalues -- 3.44641 3.45152 3.47667 3.48937 3.54681 Alpha virt. eigenvalues -- 3.55698 3.56399 3.56831 3.58828 3.60802 Alpha virt. eigenvalues -- 3.62960 3.64944 3.65997 3.87304 3.89202 Alpha virt. eigenvalues -- 3.92805 4.04936 4.11933 4.14447 4.17142 Alpha virt. eigenvalues -- 4.17517 4.19028 4.22705 4.23982 4.24171 Alpha virt. eigenvalues -- 4.26205 4.27537 4.31889 4.36466 4.40578 Alpha virt. eigenvalues -- 4.45355 4.45798 4.50381 4.51366 4.52663 Alpha virt. eigenvalues -- 4.52858 4.57263 4.61075 4.68816 4.72548 Alpha virt. eigenvalues -- 4.72837 4.84718 4.95268 4.99727 5.39693 Alpha virt. eigenvalues -- 5.81435 Condensed to atoms (all electrons): 1 2 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18 C -0.000061 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000166 0.366772 0.004849 -0.000028 20 C 0.000002 -0.000058 -0.026229 0.004659 0.376552 0.000005 21 C 0.000000 0.001041 -0.000000 0.000002 0.000000 0.393897 22 C -0.000055 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002669 -0.026774 -0.032487 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000346 0.000024 -0.000000 0.000000 0.004990 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004069 -0.000166 -0.000016 0.000005 0.000000 -0.000005 33 H 0.000000 0.000499 -0.000017 -0.000000 -0.000000 -0.000035 34 H -0.000007 0.000108 -0.000033 -0.000000 0.000000 0.001254 35 H -0.026325 -0.000147 0.000046 0.000000 -0.000000 0.000000 36 H -0.026084 -0.000044 0.000017 -0.000001 -0.000002 -0.000000 37 H 0.556568 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.347134 -0.000410 -0.000000 0.000001 -0.000016 39 H 0.000007 -0.000410 0.518022 0.000008 -0.003912 0.000000 40 H 0.000000 -0.000000 0.000008 0.498225 -0.000093 0.000009 41 H 0.000000 0.000001 -0.003912 -0.000093 0.513572 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000009 -0.000000 0.458319 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000082 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.027330 0.000000 -0.000015 0.000104 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000465 -0.000000 -0.000000 5 N 0.000000 0.004534 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003638 -0.000000 0.000014 0.015517 0.000001 -0.000004 7 N 0.000000 -0.044596 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.037782 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000517 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 0.002108 -0.000000 -0.000001 -0.000331 -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 -0.005620 0.000000 -0.008995 -0.009397 -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 0.005522 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.366900 -0.000000 0.004307 0.000610 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005348 0.000000 -0.033428 -0.039552 0.002242 0.002491 25 C 0.000000 0.405243 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002377 -0.000000 0.376758 0.004093 -0.025254 0.000425 27 C -0.000176 0.000000 0.004109 0.378948 0.000481 -0.025534 28 C 0.000089 -0.000000 -0.029722 0.000395 0.381596 0.003420 29 C 0.000002 -0.000000 0.000460 -0.032335 0.003354 0.382290 30 C -0.000000 -0.000000 0.003055 0.003320 -0.037898 -0.038820 31 C 0.000000 0.000000 -0.000184 -0.000172 -0.004082 -0.004208 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000035 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 0.460061 -0.000000 0.001700 -0.000008 -0.000001 0.000000 44 H -0.000000 0.490094 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001700 -0.000000 0.528903 -0.000115 -0.003680 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519050 0.000012 -0.003776 47 H -0.000001 0.000000 -0.003680 0.000012 0.508619 -0.000115 48 H 0.000000 0.000000 0.000013 -0.003776 -0.000115 0.510020 Mulliken charges: 1 1 S 0.281184 2 F -0.305360 3 F -0.304205 4 O -0.589111 5 N -0.275470 6 N -0.457899 7 N -0.326853 8 N -0.513136 9 N -0.517299 10 C 0.243093 11 C -0.132216 12 C -0.104351 13 C -0.007461 14 C -0.359255 15 C 0.047409 16 C 0.337884 17 C -0.151048 18 C 0.243421 19 C -0.245177 20 C -0.193431 21 C 0.261655 22 C -0.382009 23 C 0.367716 24 C 0.069069 25 C 0.202970 26 C -0.159877 27 C -0.150652 28 C -0.121254 29 C -0.116459 30 C 0.043170 31 C 0.266823 32 H 0.150526 33 H 0.188699 34 H 0.176507 35 H 0.152603 36 H 0.135060 37 H 0.138772 38 H 0.347726 39 H 0.159547 40 H 0.182036 41 H 0.167392 42 H 0.202739 43 H 0.201644 44 H 0.177183 45 H 0.156823 46 H 0.163093 47 H 0.174349 48 H 0.173428 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281184 2 F -0.305360 3 F -0.304205 4 O -0.241385 5 N -0.275470 6 N -0.457899 7 N -0.326853 8 N -0.513136 9 N -0.517299 10 C 0.243093 11 C 0.018310 12 C 0.260855 13 C -0.007461 14 C 0.067180 15 C 0.047409 16 C 0.337884 17 C 0.008499 18 C 0.243421 19 C -0.063141 20 C -0.026039 21 C 0.464394 22 C -0.180365 23 C 0.367716 24 C 0.069069 25 C 0.380152 26 C -0.003054 27 C 0.012441 28 C 0.053095 29 C 0.056970 30 C 0.043170 31 C 0.266823 Electronic spatial extent (au): = 17325.5571 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9408 Y= -3.3413 Z= 5.4001 Tot= 8.0459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7687 YY= -189.4493 ZZ= -165.5966 XY= -5.2374 XZ= 26.1605 YZ= -6.6238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8304 YY= 12.4889 ZZ= 36.3416 XY= -5.2374 XZ= 26.1605 YZ= -6.6238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -593.2622 YYY= 11.1070 ZZZ= -37.5844 XYY= 12.2144 XXY= -155.3760 XXZ= 228.1486 XZZ= -32.1743 YZZ= 15.2685 YYZ= -34.2153 XYZ= 20.2220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25555.3779 YYYY= -2850.5053 ZZZZ= -1914.7382 XXXY= -691.9976 XXXZ= 1668.4405 YYYX= 395.9419 YYYZ= 90.0205 ZZZX= 48.7769 ZZZY= 175.3249 XXYY= -3866.0919 XXZZ= -3386.3430 YYZZ= -784.0730 XXYZ= 84.1359 YYXZ= 59.5480 ZZXY= -32.4488 N-N= 3.102985223432D+03 E-N=-1.040659460471D+04 KE= 1.781641586021D+03 PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 18 21:12:40 2023. Job cpu time: 2 days 9 hours 17 minutes 53.4 seconds. Elapsed time: 0 days 14 hours 20 minutes 23.9 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1